System and method for generating input material requirements based on chemical composition

Abstract

The present disclosure relates to the field of sustainability and, in particular, to generating input material demand values for co-products to improve the environmental impact of chemical production networks by increasing transparency between value chain participants. The present disclosure relates to methods, apparatuses, and systems for generating, monitoring, and / or transmitting input material demand values for co-products produced in chemical processes at chemical product plants.

Description

Technical Field

[0001] This disclosure relates to the field of sustainability, and more specifically to generating input material requirements based on chemical composition to improve the environmental impact of chemical production networks by increasing transparency among value chain participants. This disclosure also relates to methods, apparatus, and systems for generating, monitoring, and / or transmitting input material requirements for byproducts produced in chemical production processes. Background Technology

[0002] In the chemical manufacturing value chain, the calculation, monitoring, and exchange of input material requirements are of paramount importance. Transparency among participants can facilitate collective improvements in demonstrating compliance with applicable standards (which, in the case of sustainability-related standards, improves environmental impact). However, the calculation, monitoring, and sharing of input material requirements are hampered by a lack of common data standards. The value chain is long, global, and involves many different types of stakeholders. There is a need to streamline data standards related to the calculation, monitoring, and sharing of input material requirements in the chemical manufacturing value chain. Summary of the Invention

[0003] In one aspect, this disclosure relates to a computer-implemented method for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the method comprising: - Receive input material data associated with one or more input materials in a chemical production process; - Receive process data for one or more process steps in a chemical production process; - Identify at least one process step based on process data to produce two or more chemical output products from one or more input materials, wherein the two or more chemical products include a first chemical product and a second chemical product; - Receive chemical composition data associated with the first and second chemical products; - The chemical composition of the first chemical product is determined at least in part based on chemical composition data; - The elemental mass fraction of the first chemical product is calculated based at least in part on the chemical composition of the first chemical product; - The input material requirements for the first chemical product are determined at least in part based on the elemental mass fraction of the first chemical product; and - Output the input material requirements for the first chemical product.

[0004] On the other hand, this disclosure relates to a computer-implemented method for automatically determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the method comprising: - Receive input material data associated with one or more input materials in a chemical production process; - Receive process data for one or more process steps in a chemical production process; - Receive instructions to automatically calculate the input material requirements for at least one chemical product; - Identify at least one process step based on process data to produce two or more chemical output products from one or more input materials, wherein the two or more chemical products include a first chemical product and a second chemical product; - Receive chemical composition data associated with the first and second chemical products; - The chemical composition of the first chemical product is determined at least in part based on chemical composition data; - The elemental mass fraction of the first chemical product is calculated based at least in part on the chemical composition of the first chemical product; - The input material requirements for the first chemical product are determined at least in part based on the elemental mass fraction of the first chemical product; and - Output the input material requirements for the first chemical product.

[0005] On the other hand, an apparatus for determining the input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant is disclosed, the system comprising: - An input interface configured to receive: (i) input material data associated with one or more input materials in a chemical production process; (ii) process data of one or more process steps in a chemical production process; and (iii) in the case of two or more chemical products including a first chemical product and a second chemical product, receiving chemical composition data associated with the first chemical product and the second chemical product. - At least one processor, the at least one processor being configured to: (i) identify at least one process step for producing a first chemical product and a second chemical product from one or more input materials based on process data; (ii) determine the chemical composition of the first chemical product based at least in part on chemical composition data; (iii) calculate the elemental mass fraction of the first chemical product based at least in part on the chemical composition of the first chemical product; and (iv) determine the input material requirements for the first chemical product based at least in part on the elemental mass fraction of the first chemical product; and - Output interface, which is configured to output the input material requirements for the second chemical product.

[0006] On the other hand, this disclosure relates to a computer-implemented method for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the method comprising: - Receive input material data associated with one or more input materials in a chemical production process; - Receive process data for one or more process steps in a chemical production process; - Receive instructions to automatically calculate the input material requirements for at least one chemical product; - Identify at least one process step based on process data to produce two or more chemical output products from one or more input materials, wherein the two or more chemical products include a first chemical product and a second chemical product; - Receive chemical composition data associated with the first and second chemical products; - The chemical composition of the first chemical product is determined at least in part based on chemical composition data; - The elemental mass fraction of the first chemical product is calculated based at least in part on the chemical composition of the first chemical product; - The input material requirements for the first chemical product are determined at least in part based on the elemental mass fraction of the first chemical product; - Output the input material requirements for the first chemical product; and - Update input material requirement purchasing information at least in part based on input material requirements for the first chemical product.

[0007] On the other hand, this disclosure relates to a computer-implemented method for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the method comprising: - Receive input material data associated with one or more input materials in a chemical production process; - Receive process data for one or more process steps in a chemical production process; - Identify at least one process step based on process data to produce two or more chemical output products from one or more input materials, wherein the two or more chemical products include a first chemical product and a second chemical product; - Receive chemical composition data associated with the first and second chemical products; - The chemical composition of the first and second chemical products is determined at least in part based on chemical composition data; - The elemental mass fraction of the first chemical product is calculated based at least in part on the chemical composition of the first chemical product; - The elemental mass fraction of the second chemical product is calculated based at least in part on its chemical composition; - The input material requirements for the first chemical product are determined at least in part based on the elemental mass fraction of the first chemical product; - The input material requirements for the second chemical product are determined at least in part based on the elemental mass fraction of the second chemical product; and - Output the input material requirements for the first and second chemical products.

[0008] On the other hand, this disclosure relates to a system for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the system comprising: - An input terminal configured to receive: (i) input material data associated with one or more input materials in a chemical production process; (ii) process data of one or more process steps in a chemical production process; and (iii) in the case of two or more chemical products including a first chemical product and a second chemical product, receiving chemical composition data associated with the first chemical product and the second chemical product. - A processor configured to: (i) identify at least one process step for producing a first chemical product and a second chemical product from one or more input materials based on process data; (ii) determine the chemical composition of the first chemical product based at least in part on chemical composition data; (iii) calculate the elemental mass fraction of the first chemical product based at least in part on the chemical composition of the first chemical product; and (iv) determine the input material requirements for the first chemical product based at least in part on the elemental mass fraction of the first chemical product; and - Output terminal, which is configured to output the input material requirements for the second chemical product.

[0009] In another aspect, a computer element having instructions, particularly a computer program product or computer-readable medium, is disclosed, which, when executed on one or more computing nodes, are configured to perform the steps of any of the methods disclosed herein. In yet another aspect, a computer element having instructions, particularly a computer program product or computer-readable medium, is disclosed, which, when executed by a processor, cause any of the apparatuses disclosed herein to perform any of the methods disclosed herein.

[0010] In another aspect, the use of one or more chemical products provided by any of the methods disclosed herein, associated with determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, and / or one or more chemical products produced by a chemical production network provided by any of the methods disclosed herein, for the production of at least one discrete product or at least one final product associated with one or more environmental properties is disclosed. The at least one discrete product or at least one final product may be an intermediate or final product in a product supply chain. The at least one discrete product or at least one final product may be based on one or more chemical products. The at least one discrete product or at least one final product may be produced through discrete manufacturing. In yet another aspect, a method for producing at least one discrete product or at least one final product associated with input material requirement calculations is disclosed, wherein target materials provided by any of the methods disclosed herein and associated with one or more input material requirement calculations in the input material requirement calculations, and / or target materials produced by a chemical production network provided by any of the methods disclosed herein, are used to produce at least one discrete product or at least one final product associated with one or more environmental properties.

[0011] In another aspect, this disclosure relates to a computer element having instructions that, when executed on one or more computing nodes, are configured to perform the steps of the methods of this disclosure or are configured to be executed by means of this disclosure.

[0012] Any disclosures, embodiments, and examples described herein relate to the methods, systems, apparatuses, chemical products, and computer components listed above and below. Advantageously, the benefits provided by any embodiment and example also apply to all other embodiments and examples. Implementation Plan

[0013] The public, regulators, and financial investors are increasingly concerned about the environmental impact of chemical production processes. Major companies have subsequently announced ambitious plans to track and manage the environmental impact associated with the production of their products. Transparency among stakeholders can help improve collective progress in demonstrating compliance with applicable standards (which, in the case of sustainability-related standards, improves environmental impact). Input material requirement calculation schemes typically involve calculating the input material requirements of the product generated by the chemical production process. These schemes can be used to calculate the resource usage required to produce the product, which increases the transparency of the product's or process's environmental impact.

[0014] However, the development of automated solutions for digital systems used to calculate and monitor input material requirements for co-products is hampered by several factors. For example, allocating material input requirements (to co-products) by mass does not account for differences in chemical composition between co-products, nor for the stoichiometry of the chemical reactions that generate them, which can lead to inaccurate allocation of fossil loads. For instance, if two co-products have different chemical compositions but are allocated the same mass share of input material requirements, the co-product with the higher fossil load may be under-allocated. Therefore, allocation by mass may not accurately reflect the actual resource consumption of each co-product in a chemical production process. Allocation by economic value may also be difficult because there is often insufficient data to enable digital systems to accurately determine the economic value of co-products in complex, multi-level allocation hierarchies.

[0015] The systems, methods, and apparatus of this disclosure enable the calculation of input material requirements that more accurately reflect the stoichiometry of coproducts by calculating the elemental mass fraction of each coproduct. The mass fractions of coproducts can be weighted using corresponding elemental mass functions to help interpret differences in chemical composition and stoichiometry between coproducts. For example, by weighting the mass fractions of coproducts using the mass fractions of certain elements, the allocation of fossil loads can be adjusted to reflect the actual resource consumption of each coproduct, which improves the accuracy of process simulations and predictions. Furthermore, weighting the mass fractions of coproducts with the mass fractions of certain elements helps stakeholders make more informed decisions about resource allocation, including input materials, leading to more sustainable and efficient production processes. Digital systems can use digital data representing chemical composition to automatically, quickly, and accurately calculate the elemental mass fractions of coproducts.

[0016] The systems, methods, and apparatus of this disclosure enable a high level of automation in calculating the input material requirements of co-products. For example, the digital system may have access to a data repository that includes input material data, process data, and chemical composition data. The digital system can retrieve applicable data to calculate the mass fraction of the co-product and then weight that mass fraction by applicable elemental mass fractions. The digital system can then automatically allocate the input material load to the co-product to increase transparency of the environmental impact of the co-product (and / or production process). This helps stakeholders make more informed decisions about resource allocation, including input materials, leading to more sustainable and efficient production processes.

[0017] In the following sections, embodiments of this disclosure will be outlined by way of examples. It should be understood that this disclosure is not limited to the embodiments and / or examples described.

[0018] According to this disclosure, the digital system can use sustainability data, process data, and chemical composition data to generate more accurate (chemical) loads on co-products (generated when a chemical manufacturing process produces two or more co-products). Loads allocated from input materials to co-products may include, for example, input material requirements (or feedstock requirements), including fossil loads. Furthermore, loads may include carbon emission values, such as the product's carbon footprint.

[0019] Input material data refers to digital information relating to the composition, quality, and source of input materials (e.g., raw materials or feedstocks) used in a chemical production process. This data may include information about the quantity, physical properties, and origin of the input materials. It may also include information about any impurities, contaminants, or other quality attributes. Input material data may be provided via one or more digital documents, including, for example, purchase orders, sales orders, invoices, material safety data sheets, etc. Suppliers may provide some or all of the input material data via Enterprise Resource Planning (ERP) systems and / or other digital systems.

[0020] One category of input material data is sustainability data. Sustainability data can be digital information associated with input materials or chemical products. Sustainability data can digitally specify the environmental impact of input materials or chemical products. Sustainability data may involve fossil footprints or carbon footprints. Sustainability data may involve, for example, renewable, bio-based, and / or recycled contents of input materials and / or chemical products. For example, considering input materials or chemical products, sustainability data may include qualitative data points related to the type of impact. Sustainability data may specify a type, such as recycled, renewable, and / or bio-based. Qualitative data points can be translated into quantitative measures, such as environmental units or balance units. For example, considering input materials or chemical products, recycled contents, renewable contents, or bio-based contents, sustainability data may include quantitative data points related to the type of impact. Sustainability data may specify recycled, renewable, and / or bio-based contents. Sustainability data may include further environmental characteristics of the input product or chemical product. Sustainability data may be sourced from input material suppliers, chemical product manufacturers, sustainability data and consulting providers, etc. Sustainability data and consulting providers refer to companies that provide a range of sustainability-related services. These companies help businesses and organizations manage their environmental, social, and governance (ESG) risks and improve their sustainability performance.

[0021] Process data (or formulations or bills of materials) are digital records describing a process through which one or more input materials are transformed into one or more chemical products. Process data typically includes detailed information about the steps and conditions of the chemical reaction, such as the temperature, pressure, and duration of each step, as well as any catalysts, reagents, or other materials used in the process. Process data may include information about the quantities of which byproducts are obtained for one or more process steps. Process data can be stored and managed in digital systems such as process control systems or enterprise resource planning (ERP) systems. Process data can be used by operators, engineers, and other personnel involved in the production process to ensure that the process is performed consistently and efficiently, and that the resulting product meets required specifications and quality standards.

[0022] Chemical composition data refers to digital information describing the elemental and molecular composition of a substance or material. This data includes information about the types and amounts of atoms, molecules, and compounds that make up the substance, as well as the physical and chemical properties of these atoms, molecules, and compounds. Chemical composition data can be obtained through various methods, such as laboratory analysis, spectroscopy, or chemical modeling. Once obtained, this data is typically stored and managed in digital systems, such as databases or electronic lab notebooks. Chemical composition data can also refer to digital information from the material's host system (or multiple systems), including data related to characteristics such as environmental, health, and safety aspects.

[0023] Consider a production step with N inputs and M outputs defined by a bill of materials (or recipe) as shown in Equation 1. Equation 1.

[0024] Where r in,n and r m These are the input and output bill of materials (BOM) ratios, respectively. Furthermore, assuming b is the input load, the total load to be allocated to the output is given by Equation 2. Equation 2.

[0025] The term BOM ratio refers to the mass fraction of inputs and outputs determined by values ​​in process data (e.g., formulations). The BOM output ratio is a measure of the proportion of the mass of a joint product relative to the total mass of all products produced in a particular process step. This BOM output ratio is calculated by dividing the mass of the joint product by the sum of the masses of all products produced in that particular process step.

[0026] Using the quality allocation method, the digital system will allocate each joint product to a ratio r equal to its output ratio. mThe load is the same per unit output. This means that each output receives the same load. Therefore, the mass allocation method does not take into account the differences in the chemical composition of the coproducts. This can lead to overloading (or over-load) on coproducts that actually originate primarily from inputs with low loads, such as water.

[0027] This disclosure describes an elemental mass balance method for allocating the load of input materials to co-products in a chemical production process that produces the co-products. In the elemental mass balance method, a digital system uses chemical composition data to calculate the elemental mass fraction of each co-product.

[0028] Elemental mass fraction refers to the fraction of the total mass of a chemical product attributable to a specific chemical element. For example, if a chemical product contains carbon and oxygen, the elemental mass fraction of carbon would be the mass of carbon divided by the total mass of the product. Similarly, the elemental mass fraction of oxygen would be the mass of oxygen divided by the total mass of the product. Elemental mass fractions can be calculated using chemical summation formulas or measured using various methods such as elemental analysis or spectroscopy, and are typically stored and managed in digital systems such as databases or Laboratory Information Management Systems (LIMS).

[0029] The digital system can then weight the mass fraction of each coproduct by the corresponding elemental mass fraction of the coproduct associated with the load in question. For example, if the digital system is allocating fossil loads (e.g., product fossil footprint, PFF), the system can consider the fractions of C and H atoms for each coproduct (e.g., f=(m C +m H ) / m total Equation 3 below is used to calculate the elemental mass fraction. In other embodiments, the digital system may calculate the elemental mass fraction based on other elements or other methods. One advantage of the elemental mass fraction method is that it allocates less fossil load to coproducts with low hydrocarbon content and relatively higher fossil load to hydrogen-rich coproducts. Equation 4 shows an example of the load determined by elemental mass balance according to this disclosure. Equation 4.

[0030] The following text refers to Figures 1 to 12. Figure 8 The element mass fraction method will be discussed in more detail.

[0031] The fossil footprint or product fossil footprint (PFF) can refer to the amount of petrochemical feedstock (e.g., naphtha, crude oil, coal, and natural gas, or intermediates from feedstocks that subsequently require a certain amount of naphtha, crude oil, coal, and natural gas) consumed in the production process at a manufacturing facility. PFF can be expressed as kilograms of methane per kilogram (or methane equivalent).

[0032] The term carbon emission value refers to a quantitative measure of greenhouse gas (GHG) emissions associated with a specific product, typically expressed in carbon dioxide equivalents (CO2e). Examples of carbon emission values ​​include carbon footprint, or product carbon footprint (PCF), which is a quantitative measure, expressed in CO2 equivalents, of the amount of greenhouse gases (GHG) emitted or removed during the production process at a manufacturing facility. PCF can be estimated from cradle-to-gate (partial PCF) or cradle-to-grave (total PCF). PCF can include emissions from all stages of a product's lifecycle, including raw material extraction, manufacturing, distribution, use, and disposal. It can be used to estimate and reduce a company's environmental impact and to communicate that information to consumers. The term greenhouse gas (GHG) refers to gases that can absorb and re-emit infrared radiation, thereby trapping and retaining heat in the atmosphere and contributing to the greenhouse effect. The most common greenhouse gases include carbon dioxide (CO2), methane (CH4), nitrous oxide (N2O), and fluorinated gases.

[0033] Carbon emission values, such as PCF values, can be represented in structured data formats such as XML or JSON, which allows for easy exchange of PCF information between different digital systems. The digital representation of PCF can also include metadata, such as the date the PCF was calculated, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the PCF calculation. This metadata helps ensure transparency and accuracy in the PCF calculation and reporting process. These values ​​can be stored as digital data types and can be correlated with other relevant data points, such as product name, manufacturing date, and supplier information. They can also be displayed as graphs, charts, or other visual representations in user interfaces or dashboards to help users understand and compare the environmental impact of different products or processes. Additionally, values ​​can be integrated into digital tools and platforms to help individuals and organizations make more informed decisions about sustainability.

[0034] Mass fraction refers to the fraction of a substance's total mass that is composed of a specific component (such as an element or compound). More specifically, mass fraction is defined as the ratio of the mass of a component to the total mass of the substance. This mass fraction is expressed as a decimal or percentage. The mass fraction of a co-product can be the fraction of the total mass of the co-products that is composed of a specific co-product. Similarly, the mass fraction of input material can be the fraction of the total mass of the input material that is composed of a specific input material.

[0035] Quality balancing is a chain-of-custody approach that considers materials entering and leaving a system. In the chemical industry, renewable or recycled (collectively referred to as “sustainable”) input materials are mixed in a continuous production process and allocated to the final product after undergoing chemical transformation. The quality balancing approach is designed to track the quantity and sustainability characteristics of sustainable input materials and to attribute sustainable input materials based on verifiable bookkeeping. A quality-balanced product is a product manufactured using a quality balancing approach that involves tracking the flow of sustainable materials into and out of the system and allocating sustainable materials to the production of a specific product. A conventional product is a product for which sustainable characteristics have not yet been assigned under a quality balancing scheme (e.g., under a quality balancing certification system). A given product may have a quality-balanced version (with sustainable characteristics assigned under a quality balancing scheme) and a conventional version (without sustainable characteristics assigned under a quality balancing scheme).

[0036] Sustainability data refers to data about the sustainability characteristics of materials (e.g., input materials). Sustainability data may include data such as material IDs, PCF values, product fossil footprints, etc. Sustainability data may reside in a data repository. This data repository can be a system or database that provides data or information to digital systems or applications. It can be a file, database, web service, application programming interface (API), or any other system or tool that provides data to digital applications. Data sources can be queried, manipulated, and analyzed to extract insights and information. Data sources can be internal or external to a system, and they can be accessed through various methods, including direct access, web access, and APIs.

[0037] Quality balance certification data refers to data associated with certification under one or more quality balance certification schemes. Quality balance certification data may include certified product data and sustainable feedstock demand data. Certified product data may include: production site certification data, conventional product identifiers for conventional products enriched through sustainable material substitution, quality balance product identifiers, certification scheme data (e.g., ISCC Plus, REDcert, etc.), etc. Sustainable feedstock demand data may include: the types of sustainable input materials used, the amount of sustainable input materials to be acquired (e.g., under the certification scheme), the percentage of fossil input materials replaced, etc. Quality balance certification data may reside in a data repository. This data repository may be a system or database that provides data or information to digital systems or applications. It may be a file, database, web service, application programming interface (API), or any other system or tool that provides data to digital applications. Data sources can be queried, manipulated, and analyzed to extract insights and information. Data sources may be internal or external to a system, and they can be accessed through various methods, including direct access, web access, and APIs.

[0038] More generally, quality balance certification data may include input material data (data on the source, quantity, quality, and characteristics of all input materials used in the production process), production data (data on the quantity, quality, and characteristics of products produced in the production process), transaction data (data on transactions involving input materials, products, and by-products, including purchases, sales, transfers, and waste disposal), certification data (data on the certification status of input materials, products, and by-products, including information on certification bodies, certification types, and certification numbers), and / or traceability data (data on the traceability of input materials, products, and by-products throughout the production process, including information on batch numbers, lot numbers, and production dates).

[0039] The term "biocarbon" refers to carbon from renewable sources, such as agricultural, plant, animal, fungal, microbial, marine, or forestry materials living in a natural environment in balance with the atmosphere. The term "fossil carbon" refers to carbon derived from non-renewable sources, such as fossil fuels like coal, oil, and natural gas.

[0040] The term Quality Balance Material Requirements (MLR) refers to a quantitative measure of the amount of sustainable input materials used in the production of a Quality Balance product to comply with a Quality Balance certification system (or other Quality Balance scheme). MMR can be expressed as LHV or other measures suitable for a particular certification system or scheme. Examples of MMR include MMD, which is a quantitative measure of the amount of sustainable input materials purchased under some certification scheme to create a Quality Balance product. It can be used to estimate and reduce the environmental impact of a company's products and to communicate that information to consumers.

[0041] Quality balance material requirements (MMD) values ​​(such as MMD values) can be represented in structured data formats such as XML or JSON, allowing for easy exchange of information between different digital systems. The digital representation of MMD values ​​can also include metadata, such as the date of calculation, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the quality balance calculation. This metadata helps ensure transparency and accuracy in the calculation and reporting process. These values ​​can be stored as digital data types and can be correlated with other relevant data points, such as product name, manufacturing date, and supplier information. They can also be displayed as graphs, charts, or other visual representations in user interfaces or dashboards to help users understand and compare the environmental impact of different products or processes. Additionally, the values ​​can be integrated into digital tools and platforms to help individuals and organizations make more informed decisions regarding sustainability.

[0042] A standard can refer to a set of guidelines, rules, or requirements that establish a common architecture or consistent way of doing things. It can be a formal document that provides specifications, procedures, or standards for products, services, processes, or systems, with the aim of ensuring quality, safety, reliability, interoperability, or other desired characteristics. Standards can be developed and maintained by standards-setting organizations (SSOs), which can be national, regional, international bodies, or industry alliances. Standards are typically based on consensus among stakeholders from industry, government, academia, and other sectors. Standards can be voluntary or mandatory and can be adopted by governments, businesses, or other organizations as the basis for regulation, procurement, or quality management. Standards can cover a wide range of topics, such as information technology, manufacturing, environmental management, and sustainability. They can be developed for specific industries, products, or processes, or they can be general and applicable to a broad range of applications.

[0043] The term "carbon content" or "carbon content value" refers to the amount of carbon present in a substance or material. It can be expressed as a percentage or weight fraction of the total mass of the substance. In the context of chemical products, carbon content values ​​can be used to determine the environmental impact of a particular product. For example, the carbon content of fuels can be used to calculate the amount of greenhouse gas emissions produced when the fuel is burned. Similarly, the carbon content of materials can be used to determine the environmental impact of their production and use.

[0044] Sustainability standards can refer to a set of requirements, guidelines, and standards that define sustainable practices for a specific industry or product. Sustainability standards can be developed by organizations such as REDcert, ISCC, and RSPO, which are responsible for setting the standards and overseeing the certification process. These organizations can collaborate with stakeholders from industry, civil society, and other sectors to develop standards that promote sustainable practices. Sustainability standards typically cover a wide range of topics, such as land use, biodiversity, greenhouse gas emissions, water resource management, quality balance, recycling, and circularity. They document specific requirements and indicators for sustainable practices and establish certification processes to verify compliance with these practices.

[0045] A certification system is a set of standards and guidelines used to verify the use of criteria (e.g., the allocation of sustainable raw materials to the quality distribution of sustainable products). Examples of certification systems may include REDcert2 and ISCC+. A certification body is an organization that conducts the actual certification process (e.g., applying the certification system to candidate sites, processes, and / or products). A certification body can be an independent third party accredited by the certification system (an accreditation body) to perform audits, inspections, and issue certificates according to the standards set forth in the scheme.

[0046] Certification bodies can be independent organizations responsible for verifying compliance with sustainability standards. Certification bodies may be authorized by the SSO to conduct audits and inspections of companies seeking certification under a particular standard. These certification bodies may be accredited by third-party accreditation bodies to ensure they meet certain standards of impartiality, competence, and reliability. Certification bodies work with companies to estimate their compliance with standards (e.g., sustainability standards), which may include requirements related to environmental performance. Certification bodies may assess a company's management systems, processes, and performance metrics to determine if they meet the requirements of a standard. If a company meets the requirements of a standard, the certification body may issue a certificate indicating that the company (or its premises, processes, or products) conforms to the requirements of that standard (or multiple standards). Partial compliance may refer to meeting at least some of the requirements of a standard. Certification bodies may also be responsible for ensuring the continued compliance of certified companies through periodic audits and inspections.

[0047] Digital systems can use authentication and / or authorization technologies to control access to resources and verify user identities. Authentication refers to the process of verifying the identity of a user or system. It may involve presenting credentials, such as usernames and passwords, digital certificates, or biometric samples, and comparing them to records or standards to determine whether the user or system is authorized to access specific resources or perform specific actions. Authorization refers to the process of granting or denying access to resources or systems based on the verified identity and the level of permissions assigned to that identity. It may involve defining roles, rules, or policies that specify which actions or resources a user or system is allowed to access and which actions or resources are restricted or prohibited.

[0048] Public and private keys are used in digital systems to provide secure access to resources and authenticate users. They are part of an encryption system known as public-key cryptography. In this system, each user has a pair of keys—a public key and a private key—that are mathematically related but cannot be derived from each other. The public key can be used to encrypt data and is available to others who might want to send encrypted data to the user. The private key is kept secret and can be used to decrypt data that has already been encrypted with the public key.

[0049] There can be various types of audits, including: on-site audits, remote audits, paper audits, and / or virtual audits. An on-site audit may refer to a third party (or client) coming to the manufacturing site to perform an audit. A remote audit may be conducted remotely by a third party (or client) using a digital platform for meetings and to collect data and other information. A paper audit may involve (1) the auditor providing a questionnaire to the manufacturer, and (2) the manufacturer completing the questionnaire and returning it to the auditor. A virtual audit may refer to the use of a digital platform to enable auditors to conduct audits remotely. Virtual audits can significantly reduce (or even eliminate) the need for interaction between auditors and plant personnel by using virtual reality and remotely accessible data repositories.

[0050] A certificate is a document issued by a certification body to indicate that a company (or its premises, location, factory, products, legal entity, etc.) or its products have met the requirements of a certification system. Certificates serve as evidence that a company or product has been audited by an independent third-party certification body and has been found to comply with relevant standards and requirements. Certificates typically include information such as the name and address of the certified company, the scope of certification (e.g., which products or processes are covered), the name of the certification body, the date of issuance, and the expiry date. Certificates are usually valid for a specific period and may require ongoing audits or surveillance to maintain. Certificates can be an important marketing tool for certified companies as they demonstrate a commitment to quality and compliance with industry standards.

[0051] A digital identifier is a unique code or set of characters assigned to a specific entity (such as a person, organization, or resource) to distinguish it from other entities. Digital identifiers serve as tags or identifiers, enabling digital systems to identify and track entities across different contexts and applications. These digital identifiers can be used to retrieve or link to digital resources such as data, documents, images, videos, or web pages, and can be used to manage access to or permissions for these resources. Digital identifiers can take various forms, such as email addresses, usernames, domain names, IP addresses, or digital certificates. These digital identifiers can be assigned by different organizations or governing bodies (such as domain registrars, social media platforms, or government agencies) and can be used for various purposes, such as authentication, authorization, or identification. The use of digital identifiers enables efficient and secure communication and data exchange between different entities.

[0052] A digital proof can refer to an encryption mechanism that provides verifiable evidence of the authenticity of a digital credential without revealing the underlying data. Digital proofs are generated by combining digital credentials with cryptographic proofs such as digital signatures or zero-knowledge proofs to create a tamper-proof, cryptographically secure record that can be shared with others. A digital proof may include metadata about the credential, such as the issuer, credential holder, issuance date, and other relevant information, as well as a cryptographic signature verifying data integrity.

[0053] A network node can refer to a device or computer connected to a network and capable of transmitting, receiving, or forwarding data. A network node can be any type of device connected to a network, such as a server, router, switch, mobile device, IoT device, or personal computer. In the context of a digital credential scheme, each entity (e.g., issuer, holder, and verifier) ​​can have its own network node, which allows the entity to interact with a distributed ledger storing digital credentials. Network nodes can communicate with each other to ensure the integrity and security of the system and facilitate the exchange of digital credentials between different entities.

[0054] Environmental characteristics can specify or quantify ecological standards associated with a product's environmental impact. Environmental characteristics can be measurements taken or derived from such measurements during the life cycle of one or more products. Environmental characteristics can be determined at any stage of a product's life cycle and can characterize the environmental impact of the product at or up to such stages. Environmental characteristics can include, for example, impact categories such as fossil footprint, carbon footprint, greenhouse gas emissions or global warming potential, primary energy demand, cumulative energy demand, consumption of biological and non-biological resources, air emissions, stratospheric ozone depletion potential, ozone formation, land and / or ocean acidification, water consumption, water depletion, water availability, water pollution, noise pollution, freshwater and / or ocean eutrophication potential, human carcinogenic and / or non-carcinogenic toxicity, photochemical oxidant formation, particulate matter formation, terrestrial, freshwater and / or marine ecotoxicity, ionizing radiation, agricultural and / or urban land occupation, land transformation, land use, indirect land use, logging, biodiversity, mineral resource consumption, fossil resource consumption and / or raw material demand (e.g., sustainable raw material demand and / or fossil raw material demand).

[0055] Environmental characteristics can be calculated from a combination of one or more environmental characteristics. Environmental characteristics may include, for example, product or material characteristics related to the production of materials or products, such as renewable, bio-based, vegetarian, hamukan-safe meat, kosher, palm oil-free, natural, etc.

[0056] In one implementation, the input material data includes sustainability data for one or more input materials.

[0057] In one implementation, sustainability data includes the product fossil footprint of each of one or more input materials.

[0058] In one implementation, sustainability data includes carbon emission values ​​for each of one or more input materials.

[0059] In one implementation, sustainability data includes the product carbon footprint (PCF) for each of the one or more input materials.

[0060] In one implementation, the computer-implemented component further includes: - The chemical composition of the second chemical product is determined at least in part based on chemical composition data; - The elemental mass fraction of the second chemical product is calculated based at least in part on its chemical composition; - The input material requirements for the second chemical product are determined at least in part based on the elemental mass fraction of the second chemical product; and - Output the input material requirements for the second chemical product.

[0061] In one implementation, the elemental mass fraction of the first chemical product includes the fossil mass fraction of the first chemical product.

[0062] In one implementation, the fossil mass fraction includes the mass fraction of carbon and hydrogen atoms in the first chemical product relative to the total mass of the first chemical product.

[0063] In one implementation, the computer-implemented component further includes: - Determine whether the predetermined conditions are applicable to the first chemical product; and -If the predetermined conditions apply, the input material requirements for the first chemical product are set to zero.

[0064] In one implementation, determining whether predetermined conditions apply to the first chemical product includes: - Determine whether the first chemical product is water.

[0065] In one implementation, determining whether predetermined conditions apply to the first chemical product includes: - Determine whether the first chemical product is an inorganic material.

[0066] In one implementation, determining whether predetermined conditions apply to the first chemical product includes: - Determine whether the first chemical product is a bio-based material.

[0067] In one implementation, determining whether predetermined conditions apply to the first chemical product includes: - Determine whether the first chemical product is used to generate energy in subsequent process steps. Attached Figure Description

[0068] The present disclosure is further described below with reference to the accompanying drawings. The same reference numerals in the drawings and the present disclosure are intended to refer to the same or similar elements, components, and / or parts.

[0069] Figures 1a to 1c Examples of chemical processes with multiple inputs and multiple outputs are illustrated.

[0070] Figure 2 An example of a chemical production network that includes multiple chemical processes is shown.

[0071] Figure 3 A sub-cluster of a chemical production network, comprising multiple chemical processes, is illustrated.

[0072] Figure 4 This illustrates multiple sub-clusters that form a chemical production network.

[0073] Figure 5 This is a flowchart illustrating a selected aspect of calculating input material requirements using chemical composition data according to an embodiment of the present invention.

[0074] Figure 6 This is a flowchart illustrating a selected aspect of determining whether one or more predetermined conditions are applicable according to an embodiment of the present invention.

[0075] Figure 7A Selected aspects of a data model for inputting material data according to an embodiment of the present invention are illustrated.

[0076] Figure 7B Selected aspects of a data model for process data according to an embodiment of the present invention are illustrated.

[0077] Figure 7C Selected aspects of a data model for chemical composition data according to an embodiment of the present invention are illustrated.

[0078] Figure 8 This is a block diagram illustrating selected aspects of a system for generating input material requirements for two or more co-products according to an embodiment of the present invention.

[0079] Figure 9 This is a block diagram illustrating a selected aspect of another example of a system for generating input material requirements according to an embodiment of the present invention. Detailed Implementation

[0080] This disclosure pertains to the field of computer-implemented systems and methods for generating and monitoring input material requirements (and other loads) for co-products produced in chemical processes. The disclosed systems and methods enable more accurate (chemical) calculations of loads and also facilitate the automation of co-product load calculations.

[0081] The disclosed systems and processes can be applied to a wide variety of products made from input materials, such as chemical products or precursor products. The term "product" can refer to any good that can be sold to others at any point in the value chain. This can include final products for end users (e.g., automobiles, paint, toys, or pharmaceuticals). It can also include items typically sold to other companies for further processing (e.g., steel parts for machinery, plastic pellets for extrusion, or chemical compounds such as acrylic acid used to manufacture superabsorbent polymers for diapers). It can also include items very early in the value chain, such as crude oil fractions (e.g., naphtha), agricultural products (e.g., soybeans), or purified sand used in glass production.

[0082] Figures 1a to 1c Examples of chemical processes with multiple inputs and multiple outputs are illustrated.

[0083] Chemical processes may include different process steps for producing one or more output materials from one or more input materials. For example, a chemical process may include chemical reactions as well as mixing and separation steps. A chemical process may include at least one process step involving at least one chemical reaction. A chemical process may produce multiple output materials from multiple input materials. Chemical process steps include, for example, oxidation, reduction, hydrogenation, dehydrogenation, hydrolysis, hydration, dehydration, halogenation, nitration, sulfonation, amination, alkylation, dealkylation, esterification, polymerization, polycondensation, catalysis, fermentation, mixing, separation, purification, etc. Process steps may be performed sequentially in time and / or space to chemically transform input materials into output materials.

[0084] Figure 1A illustrates input materials 102 and 104 fed into chemical process 100. Input materials 102 and 104 are chemically processed into output materials 106 and 108. Output materials 106 and 108 may include a main product and at least one byproduct. In chemical reactions, the yield of an output material is typically less than 100% due to side reactions and purification losses. Therefore, chemical processes can produce multiple output materials. The main product may represent the product of interest, and the byproduct may represent additional output products that are unavoidably obtained through the chemical process. Byproducts may be intermediates that can be used as reagents in another chemical process. The chemical process, including the input materials and the production quantities of output materials, can be monitored by a sensor 110 that provides production monitoring data.

[0085] Figure 1B illustrates the input materials 102, 103, and 104 fed into chemical process 100. (As in...) Figure 1aAs described in the context, input materials 102, 103, and 104 are chemically processed into output materials 106 and 108. In addition to output materials 106 and 108, waste stream 112 may also be produced through the chemical process. Waste stream may include any output materials that cannot be used as reagents in another chemical process.

[0086] Figure 1C illustrates the input materials 102 and 104 fed into chemical process 100. (As in...) Figure 1a and Figure 1b As described in the context, input materials 102 and 104 are chemically processed into output materials 106 and 108. In addition to output materials 106 and 108, the refeed stream of input material 114 can be produced and reused through chemical processes.

[0087] Figure 2 An example of a chemical production network that includes multiple chemical processes is shown.

[0088] Figure 2 The interconnected nature of a chemical production network is illustrated. Multiple chemical processes are linked together through their input-output material relationships. For example, output materials 206 and 208 of chemical process 204 can be input materials of chemical processes 214 and 216. Chemical process 214 can produce output materials 218 and 220 and waste stream 220 from input materials 210 and 206. Output material 218 can leave the chemical production network as a final product. Input material 210 can be fed into chemical process 214 from outside the chemical production network. Input material 206 can be fed into chemical process 214 from chemical process 204 within the chemical production network. Similarly, chemical process 216 can produce output material 224 to output material 230 from input materials 208 and 212. Output materials 228 and 230 can leave the chemical production network as final products. Chemical process 232 can produce output materials 234 and 236 from input materials 222, 224, and 226. Output materials 234 and 236 can leave the chemical production network as final products. Thus, the chemical production network can use interconnected or related chemical processes to produce output products leaving the network. Interconnection or related processes may include at least one intermediate of one chemical process being used as input material for one or more downstream chemical processes.

[0089] Figure 3 A sub-cluster of a chemical production network comprising multiple chemical processes is illustrated.

[0090] The chemical production network may include multiple plants that perform chemical processes 312, 310, and 318 and form a sub-cluster 300 of the chemical production network. Input materials 302 and 304 may be fed into chemical process 310. Input materials 306 and 308 may be fed into chemical process 312. Output materials 320 and 324 may be provided as the final products of sub-cluster 300 and leave sub-cluster 300. Output materials 314 and 316 of chemical processes 318 and 312 may be provided as input materials to chemical process 310. Output materials 322 and 324 may be provided as the final products of sub-cluster 300 and leave sub-cluster 300.

[0091] Figure 4 This illustrates multiple sub-clusters that form a chemical production network.

[0092] The chemical production network 400 may include multiple sub-clusters 410, 412, and 422. Input materials 402, 404, 406, and 408 can be fed into sub-clusters 410 and 412. Output material 416 from sub-cluster 416 and output material 418 from sub-cluster 412 can be fed into sub-cluster 422 as input materials. Furthermore, input material 414 can enter the chemical production network 400 and be fed into sub-cluster 422. Output materials 424, 426, and 428 can leave the chemical production network as final products.

[0093] As shown in Figure 1 to Figure 4 As illustrated, a chemical production network 400 may include multiple chemical processes 100, which may be arranged in sub-clusters 410, 412, 422. The chemical processes 100 or sub-clusters 410, 412, 422 may be connected to form a network having multiple production chains interconnected via their material flows. The chemical production network may form part of a discrete product supply chain, wherein discrete products are produced from one or more chemical outputs or output materials provided by the chemical production network.

[0094] Figure 5 This is a flowchart illustrating selected aspects of providing input material requirements for a product according to an embodiment of the present invention.

[0095] Method 500 includes (i) sustainability data, (ii) process data, and chemical composition data provided at 502, 504, and 506, respectively. Sustainability data refers to data associated with the environmental impact of the input materials. Sustainability data may involve fossil footprint, carbon footprint, etc. Sustainability data may include certified product data and sustainable raw material demand data. Sustainability data 505 may include data used for... Figure 7AThe data shown contains multiple fields. Examples of data fields that may be included in sustainability include (i) material name (702), (ii) material identifier (704), (iii) fossil footprint (706), (iv) product carbon footprint (708), (v) source (710), (vi) date (712), (vii) certification or standard (714), (viii) unit (716), (ix) additional information (718), etc. Data elements 702 to 718 may be constructed as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, the field for material name may have the key "material name" and the value "123456789". Data elements 702 to 718 may be digitally signed using an encryption key to ensure the integrity and authenticity of these data elements. In one implementation, data elements 702 to 718 may be selectively disclosed to different parties as needed and required by stakeholders.

[0096] Process data 504 may include data used by... Figure 7B The data shown contains multiple fields. Examples of data field types that may be included in process data include: (i) recipe name (720), (ii) process step (722), (iii) co-product (724), (iv) time (726), (v) temperature (728), (vi) pressure (730), (vii) flow rate (732), (viii) equipment (734), (ix) date (736), (x) unit (738), etc. Data elements 720 to 738 may be constructed as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a field for a material name may have the key "material name" and the value "123456789". Data elements 720 to 738 may be digitally signed using an encryption key to ensure the integrity and authenticity of these data elements. In one implementation, data elements 702 to 718 may be selectively disclosed to different parties as needed and required by stakeholders.

[0097] Chemical composition data 506 may include information for use by... Figure 7CThe data shown contains multiple fields. Examples of data field types that may be included in process data include: (i) material name (740), (ii) material identifier (742), (iii) chemical composition (744), (iv) elemental composition (746), (v) water indicator (748), (vi) inorganic indicator (750), (vii) bio-based indicator (752), (viii) energy indicator (754), (ix) source (756), (x) date (758), (xi) unit (760), etc. Data elements 740 to 760 may be constructed as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, the field for material name may have the key "material name" and the value "123456789". Data elements 740 to 760 may be digitally signed using an encryption key to ensure the integrity and authenticity of these data elements. In one implementation, data elements 740 to 760 may be selectively disclosed to different parties as needed and required by stakeholders.

[0098] This disclosure includes: step 508, receiving sustainability data associated with one or more input materials of the chemical production process (such as... Figure 5 (As shown). In one implementation, the digital system (e.g., via a text and / or graphical user interface) may receive instructions to calculate and output one or more input material requirement values ​​for one or more co-products, along with any relevant metadata. The digital system may then access selected aspects of (i) sustainability data 502, (ii) process data 504, and chemical composition data 506 to retrieve applicable data. Accessing data 502 to data 506 (and receiving instructions) may involve additional steps such as verifying the user's identity, checking the validity and status of the instructions, and establishing a secure connection with the data sources 502 to 506.

[0099] In one implementation, the digital system can access data from an appropriate data repository (e.g., Figure 8 The process data source 834 shown queries or requests data to access process data associated with the chemical conversion of one or more input materials into two or more co-products. The digital system may receive the requested process data at 510. Process data may include information or data representing various aspects and characteristics of a particular chemical manufacturing process (i.e., a formulation or part of a formulation). For example, the received process data may include fields or attributes indicating whether the process produces co-products (e.g., ...). Figure 7B The associated product field 724 is shown, and if so, it includes a list or enumeration of those associated products.

[0100] Digital systems can access data from appropriate data repositories (e.g., Figure 8The process data source 836 shown queries or requests data to retrieve chemical composition data associated with two or more co-products. The digital system may receive the requested chemical composition data at 512. The chemical composition data may include information or data representing the chemical or elemental composition of the co-products. In one embodiment, the chemical composition data may also include information or data representing the chemical or elemental composition of the input materials. For example, the chemical composition data may include fields or attributes indicating the chemical or elemental composition of each co-product (e.g., ...). Figure 7C (The chemical composition field 744 and / or elemental composition field 746 are shown).

[0101] This disclosure includes step 514: identifying at least one process step, at least in part, based on process data, to produce two or more chemical products from one or more input materials, including a first chemical product and a second chemical product. The terms "first chemical product" and "second chemical product" refer to co-products of chemical process steps (and may also be referred to as first / second chemical co-products, first / second co-products, etc.). A digital system can parse process data to identify process steps that produce two or more co-products. For example, the system can first parse process data (e.g., a formulation) to identify various process steps involved in an applicable production process. The system can then identify at least one process step that produces two or more co-products (e.g., a first chemical product and a second chemical product). The system can identify co-products and quantify the amount of each co-product produced in the identified process step (based on, for example, process data in co-product field 724). Furthermore, the system can determine the mass fraction of each co-product based on, for example, process data 504.

[0102] In one embodiment, the digital system determines the chemical composition of the identified co-product. For example, the system may determine the chemical composition of the first chemical product based at least in part on chemical composition data as shown in 516. In one embodiment, the system may use an identifier of the first chemical product (e.g., as determined at 514) to retrieve corresponding chemical composition data (from chemical composition data 506 as shown in 512). This data may include the mass fraction of each chemical element (and compound) present in the first chemical product. The system may then repeat this process for each co-product produced in the application process step.

[0103] After determining the chemical composition of the co-products, the system can calculate the elemental mass fraction of each of the identified co-products. Referring to 518, for example, the system can calculate the elemental mass fraction of the first chemical product based at least in part on the chemical composition of the first chemical product. In some embodiments, the elemental mass fraction can be based on the fractions of C and H atoms in the co-product. In other embodiments, the mass fraction can be based on the fractional share of more, fewer, and / or different atoms. The system can use chemical composition data 506 to determine the elemental mass fraction of the first product. For example, if the elemental mass fraction is based on C and H atoms, the system can use the chemical composition data to calculate the elemental mass fraction of the first chemical product according to Equation 3. The system can then repeat this process for each co-product produced in the application process step.

[0104] In one implementation, the system may (optionally) determine whether to apply one or more conditional process steps. A conditional process step is an action that the system can take if a specific condition is true. Figure 6 Three example conditional process steps according to embodiments of the invention are illustrated. In the illustrated example, the system checks three conditions: whether the coproduct is (e.g., a first coproduct and / or a second coproduct) an inorganic material, whether it is a bio-based material, or whether it is used (e.g., in a chemical reaction) to generate energy, as shown in 604, 608, and 612, respectively. In alternative embodiments, process 600 may include more, fewer, and / or different conditional process steps. For example, the system may determine whether the coproduct is composed of water. In the illustrated embodiment, if any of the conditions apply, the system sets the input material requirement for the coproduct to zero. The illustrated conditional process steps can be used to more accurately allocate the fossil load to the coproduct when the system determines the fossil load. Process 500 may enter process 600 at 602 and return to process 500 at 616.

[0105] The system can use the elemental mass fraction values ​​determined in 518 to calculate the input material requirements for one or more co-products. Referring to 522, for example, the system can calculate the input material requirements for a first chemical product based at least in part on the elemental mass fraction of the first chemical product. In one embodiment, the system can weight the mass fraction of the co-product with its elemental mass fraction as shown in Equation 4 above. This weighting allows the system to allocate the load to the co-product more accurately (from a chemical or stoichiometric perspective). For example, if Equation 3 is based on the mass of C and H atoms, the elemental mass fraction values ​​can reduce the fossil load of co-products with low hydrocarbon content compared to hydrocarbon-rich co-products. The system can then repeat this process for each co-product produced in the application process step.

[0106] Referring to 524, this disclosure includes the step of outputting input material requirements for a first chemical product. In one embodiment, a digital system may select the input material requirements for the first chemical product and provide them to an output (e.g., Figure 8 (Input / output terminal 814 shown). In one embodiment, the output terminal includes a user interface configured to display input material requirements for a first chemical product. The user interface can provide graphics to visually represent one or more input material requirement values ​​associated with a chemical production process (or multiple chemical production processes). In some embodiments, users can use the user interface to analyze the environmental impact of byproducts or processes, and to monitor, manage, and / or adjust production processes.

[0107] Figure 8 This is a block diagram illustrating selected aspects of a system for generating and providing input material requirement values ​​according to an embodiment of the present invention. System 800 includes a network 810, a production operating system 820, and a data source 830. Network 810 can be any combination of wired and wireless networks capable of interconnecting digital systems. Production operating system 820 can monitor and / or control the production network (e.g., Figures 2 to 4 (The chemical product network shown). Data source 830 includes input material data source 832, process data source 834, and chemical composition data source 836. The data source can be any type of system or technology that collects, stores, and / or provides access to data, such as databases, file systems, network services, sensor networks, cameras, satellites, IoT devices, production equipment, etc.

[0108] Applications or other systems within the production operating system 820 may access data sources 832 to 836, for example, through a query interface or through data transfer mechanisms such as File Transfer Protocol (FTP), network API, and / or message queues. Data sources 832 to 836 may be internal to or external to the production operating system 820, depending on the specific context and use case. For example, data sources 832 to 836 may be an internal database used by applications to store and retrieve data associated with input materials, chemical production processes, and chemical composition data.

[0109] In one implementation, the input material requirements calculation logic 824 retrieves data from data sources 832 to 836 to perform the above-mentioned reference. Figure 5The method described in Figure 7 (and applying the logic in Equations 1 through 4) applies. The input material requirement calculation logic 824 can output the resulting input material requirement value to, for example, a user 816 (as shown in 840) via input / output terminal 814. In one embodiment, the input material requirement calculation logic 824 can also output the input material requirement value and / or auxiliary calculation results 836 to an internal user 812. Auxiliary calculation results refer to supplementary results from the input material requirement calculation method (and equations), which can provide additional information about the calculation or insights into the underlying data.

[0110] In one implementation, the input material requirements calculation logic 824 includes automated batch calculation logic 826. The automated batch calculation logic 826 may be an automated program that extracts data from data sources 832 to 836 and calculates input material requirements values ​​for multiple co-products in a single run. For example, the input material requirements calculation logic 824 may receive (e.g., from an internal user 812) an instruction to calculate the input material requirements for two or more co-products. In response to this instruction, the automated batch calculation logic 826 may identify data sources 812 to 836 as appropriate data sources for calculation. The logic 826 may then retrieve applicable data from data sources 832 to 836 using various methods such as database queries and API calls. The logic 826 may then execute for each applicable co-product. Figure 5 The calculation is performed as shown in Figure 7 (and the logic in Equations 1 to 4 is applied). Logic 826 can store the result in database 822 and / or output the result to input / output terminal 814.

[0111] Figure 9 This is a block diagram illustrating selected aspects of the production of caprolactam according to an embodiment of the invention. In one embodiment, caprolactam can be prepared from cyclohexanone via the Beckmann rearrangement. The direct product of the acid-induced rearrangement is the hydrogen sulfate of caprolactam. This salt is neutralized with ammonia to release caprolactam and co-produce ammonium sulfate. A distillation step can be used to separate caprolactam from water and ammonia. Heat and residual caprolactam can be recovered to some extent from the distillation vapor. In the illustrated process, the production operating system (e.g., Figure 8 The production operating system 820 shown provides input material 902 to process 904, which produces three coproducts: caprolactam 906, ammonium sulfate 908, and steam 910.

[0112] The production operating system can retrieve the chemical composition data of each co-product, determine the elemental mass fraction of the co-product, and its application is as described in the reference above. Figures 5 to 8 The weighting factors described in (and Equations 1 to 4). Table 1 illustrates selected aspects of the chemical composition data and elemental mass fractions of process 900 according to an embodiment of the present invention.

[0113] Table 1

[0114] As described above, using the quality allocation method, each joint product receives the same output load per unit, as shown in Equation 5. Equation 5: 1 / (1+1.5+0.5)×B=1 / 3×B

[0115] This allocation is inaccurate and biased towards caprolactam output, since ammonium sulfate 908 and steam 910 receive the same per-unit output load, but caprolactam should carry the largest fossil load.

[0116] In embodiments of the invention, the digital system can calculate the load by weighting the mass fraction of each co-product with the corresponding hydrocarbon fraction (f) of the applicable co-product. Figure 9 In the illustrated (and described in Table 1) implementations, for example, the load calculated by the digital system applying the element mass fraction method is: • Caprolactam b1 = 0.626 × B, • Ammonium sulfate b2 = 0.311 × B, and • Steam b3 = 0.063 × B

[0117] Compared to quality allocation methods, Figure 9 The higher fossil load of coproducts with more hydrocarbons (caprolactam) was calculated using the elemental mass fraction method illustrated in Table 1. Digital systems (e.g., Figure 8 The production operating system 820 shown can access data repositories 832 to 836 ( Figure 8 The data shown above should be applied in conjunction with the references above. Figures 5 to 8 The logic and process described in Equations 1 to 4 are used to automate the calculation of element mass fractions.

[0118] This disclosure also relates to a non-transitory computer-readable data medium storing a computer program including instructions for performing steps of the method according to the invention. The computer-readable data medium includes a hard disk drive (e.g., on a server), a USB storage device, a CD, DVD, or Blu-ray disc. The computer program may contain all the functionality and data required to perform the method according to the invention, or it may provide an interface to allow portions of the method to be processed on a remote system (e.g., on a cloud system).

[0119] The present invention also relates to a system or apparatus for determining the environmental properties of a product manufactured during a production process in a manufacturing plant. Unless explicitly described differently below, the description relating to the method also applies to the system or apparatus. The system or apparatus may be a computing device, such as a computer, tablet, or smartphone, or a distributed computing system or apparatus, or an apparatus such as a cloud system. Typically, the computing device has network connectivity for communicating with other computing devices, such as servers or cloud networks.

[0120] This disclosure is also described in conjunction with preferred embodiments and examples. However, by studying the accompanying drawings, this disclosure, and the claims, those skilled in the art will understand and implement other variations of the claimed invention.

[0121] Any step presented in this paper can be performed in any order. The methods disclosed herein are not limited to a specific order of these steps. Nor is it necessary to perform different steps at a specific location in a distributed system or on a specific computing node; that is, each step can be performed at different computing nodes using different equipment / data processing.

[0122] As used herein, "determine" also includes "initiate or cause determination," "generate" also includes "initiate and / or cause generation," and "provide" also includes "initiate or cause determination, generation, selection, transmission, and / or reception." "Initiate or cause execution of an action" includes any processing signal that triggers a computing node or device to perform a corresponding action.

[0123] In the claims and the specification, the words “comprising” or “including” or similar terms do not exclude other elements or steps and should not be construed as limiting oneself to the listed elements or steps. The indefinite articles “a” or “an” do not exclude a plurality. A single element or other unit may perform the function of several entities or items recited in the claims. The fact that certain measures are recited only in mutually different dependent claims does not mean that combinations of these measures cannot be used in advantageous embodiments or that additional elements may be included.

[0124] The provision within the scope of this disclosure may include any interface configured to provide data. This may include application programming interfaces, human-machine interfaces (such as displays), and / or software module interfaces. The provision may include communication of data or submission of data to the interface, particularly displaying data to a user or using data by a receiving entity.

[0125] Any disclosure and embodiments described herein relate to the methods, systems, apparatuses, devices, chemicals, materials, computer program elements listed above, and vice versa. Advantageously, the benefits provided by any embodiments and examples also apply to all other embodiments and examples, and vice versa.

[0126] All terms and definitions used in this document should be understood broadly and have their general meaning.

[0127] Any disclosures and implementations described herein are merely examples for implementing the methods, systems, or application devices disclosed herein and should not be considered restrictive.

Claims

1. A computer-implemented method for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the method comprising: - Receive input material data associated with one or more input materials in the chemical production process; - Receive process data for one or more process steps in the chemical production process; - Identify at least one process step based on the process data to produce two or more chemical output products from the one or more input materials, wherein the two or more chemical products include a first chemical product and a second chemical product; - Receive chemical composition data associated with the first chemical product and the second chemical product; - The chemical composition of the first chemical product is determined at least in part based on the chemical composition data; - The elemental mass fraction of the first chemical product is calculated based at least in part on the chemical composition of the first chemical product; - The input material requirements for the first chemical product are determined at least in part based on the elemental mass fractions of the first chemical product; as well as - Output the input material requirements for the first chemical product.

2. The computer-implemented method according to claim 1, wherein the input material data includes sustainability data of the one or more input materials.

3. The computer-implemented method according to claim 1 or 2, wherein the sustainability data includes the product fossil footprint of each of the one or more input materials.

4. The computer-implemented method according to any one of the preceding claims, the method further comprising: - The chemical composition of the second chemical product is determined at least in part based on the chemical composition data; - The elemental mass fraction of the second chemical product is calculated based at least in part on the chemical composition of the second chemical product; - The input material requirements for the second chemical product are determined at least in part based on the elemental mass fractions of the second chemical product; and - Output the input material requirements for the second chemical product.

5. The computer-implemented method according to any one of the preceding claims, wherein the elemental mass fraction of the first chemical product includes the fossil mass fraction of the first chemical product.

6. The computer-implemented method according to any one of the preceding claims, wherein the fossil mass fraction includes the mass fraction of carbon atoms and hydrogen atoms in the first chemical product relative to the total mass of the first chemical product.

7. The computer-implemented method according to any one of the preceding claims, the method further comprising: - Determine whether the predetermined conditions are applicable to the first chemical product; as well as If the predetermined conditions apply, the input material requirements for the first chemical product are set to zero.

8. The computer-implemented method according to any one of the preceding claims, wherein determining whether the predetermined conditions apply to the first chemical product comprises: - Determine whether the first chemical product is an inorganic material.

9. A non-transitory computer-readable data medium storing a computer program, said computer program including instructions for performing steps of the method according to any one of the preceding claims.

10. An apparatus for determining input material requirements for two or more chemical products produced in a chemical production process at a chemical production plant, the system comprising: - An input interface configured to receive: (i) input material data associated with one or more input materials of the chemical production process; (ii) process data of one or more process steps of the chemical production process; and (iii) in the case that the two or more chemical products include a first chemical product and a second chemical product, receiving chemical composition data associated with the first chemical product and the second chemical product; - At least one processor, the at least one processor being configured to: (i) identify at least one process step for producing the first chemical product and the second chemical product from the one or more input materials based on the process data; (ii) determine the chemical composition of the first chemical product based at least in part on the chemical composition data; (iii) Calculate the elemental mass fraction of the first chemical product based at least in part on the chemical composition of the first chemical product; and (iv) Determine the input material requirements for the first chemical product based at least in part on the elemental mass fraction of the first chemical product; and - Output interface, which is configured to output the input material requirements for the second chemical product.

11. The apparatus of claim 10, wherein the input material data includes sustainability data of the one or more input materials.

12. The apparatus of claim 10 or 11, wherein the sustainability data includes the product fossil footprint of each of the one or more input materials.

13. The apparatus according to claims 10 to 12, wherein the elemental mass fraction of the first chemical product includes the fossil mass fraction of the first chemical product.

14. The apparatus according to claims 10 to 13, wherein the fossil mass fraction includes the mass fraction of carbon atoms and hydrogen atoms in the first chemical product relative to the total mass of the first chemical product.

15. The apparatus according to claims 10 to 14, wherein the processor is further configured to: - Determine whether predetermined conditions apply to the first chemical product; and If the predetermined conditions apply, the input material requirements for the first chemical product are set to zero.

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