System and method for generating input material demand based on chemical compositions

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 among value chain participants. The disclosure relates to methods, apparatuses and systems for generating, monitoring, and / or transmitting input material demand values for co-products produced in a chemical process of a chemical product plant.

Description

[0001] SYSTEM AND METHOD FOR GENERATING INPUT MATERIAL DEMAND BASED ON CHEMICAL

[0002] COMPOSITIONS

[0003] TECHNICAL FIELD

[0004] The present disclosure relates to the field of sustainability and, in particular, to generating input material demand values based on chemical composition to improve the environmental impact of chemical production networks by increasing transparency among value chain participants. The disclosure relates to methods, apparatuses and systems for generating, monitoring, and / or transmitting input material demand for co-products produced in a chemical production process.

[0005] TECHNICAL BACKGROUND

[0006] In the chemical manufacturing value chain, the calculation, monitoring, and exchange of input material demand values is of great interest. Transparency between the participants can aid the collective improvement in showing compliance with applicable standards (which, in the case of sustainability-related standards can improve environmental impacts). The calculation, monitoring and sharing of input material demand values is hindered, however, by the lack of common data standards. The value chain is long, globalized, and includes many different types of stakeholders. There is a need to simplify data standards relating to the calculation, monitoring and sharing of input material demand values in the chemical manufacturing value chain.

[0007] SUMMARY OF THE INVENTION

[0008] In an aspect, the disclosure relates to a computer-implemented method for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the method comprising: receiving input material data associated with one or more input materials to the chemical production process; receiving process data for one or more process steps in the chemical production process; identifying based on the process data at least one process step producing from the one or more input materials two or more chemical output products, wherein the two or more chemical products includes a first chemical product and a second chemical product; receiving chemical composition data associated with the first chemical product and the second chemical product; determining the chemical composition of the first chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the first chemical product based, at least in part, on the chemical composition of the first chemical product; determining an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and outputting the input material demand for the first chemical product.

[0009] In another aspect, the disclosure relates to a computer-implemented method for automatically determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the method comprising: receiving input material data associated with one or more input materials to the chemical production process; receiving process data for one or more process steps in the chemical production process; receiving an instruction to automatically calculate the input material demand for at least one chemical product; identifying based on the process data at least one process step producing from the one or more input materials two or more chemical output products, wherein the two or more chemical products includes a first chemical product and a second chemical product; receiving chemical composition data associated with the first chemical product and the second chemical product; determining the chemical composition of the first chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the first chemical product based, at least in part, on the chemical composition of the first chemical product; determining an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and outputting the input material demand for the first chemical product.

[0010] In another aspect disclosed is an apparatus for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the system comprising: an input interface configured to receive (I) input material data associated with one or more input materials to the chemical production process (II) process data for one or more process steps in the chemical production process, and (ill) wherein the two or more chemical products includes a first chemical product and a second chemical product, receive chemical composition data associated with the first chemical product and the second chemical product; at least one processor configured to (I) identify, based on the process data, at least one process step producing from the one or more input materials the first chemical product and the second chemical product, (II) determine the chemical composition of the first chemical product based, at least in part, on the chemical composition data, (ill) calculate an 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 an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and an output interface configured to output the input material demand for the second chemical product. In another aspect, the disclosure relates to a computer-implemented method for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the method comprising: receiving input material data associated with one or more input materials to the chemical production process; receiving process data for one or more process steps in the chemical production process; receiving an instruction to automatically calculate the input material demand for at least one chemical product; identifying based on the process data at least one process step producing from the one or more input materials two or more chemical output products, wherein the two or more chemical products includes a first chemical product and a second chemical product; receiving chemical composition data associated with the first chemical product and the second chemical product; determining the chemical composition of the first chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the first chemical product based, at least in part, on the chemical composition of the first chemical product; determining an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; outputting the input material demand for the first chemical product; and updating input material demand purchasing information based, at least in part, on the input material demand for the first chemical product.

[0011] In another aspect, the disclosure relates to a computer-implemented method for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the method comprising: receiving input material data associated with one or more input materials to the chemical production process; receiving process data for one or more process steps in the chemical production process; identifying based on the process data at least one process step producing from the one or more input materials two or more chemical output products, wherein the two or more chemical products includes a first chemical product and a second chemical product; receiving chemical composition data associated with the first chemical product and the second chemical product; determining the chemical composition of the first chemical product and the second chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the first chemical product based, at least in part, on the chemical composition of the first chemical product; calculating an elemental mass fraction of the second chemical product based, at least in part, on the chemical composition of the second chemical product; determining an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; determining an input material demand for the second chemical product based, at least in part, on the elemental mass fraction of the second chemical product; and outputting the input material demand for the first chemical product and the second chemical product.

[0012] In another aspect the disclosure relates to a system for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the system comprising: an input configured to receive (I) input material data associated with one or more input materials to the chemical production process (II) process data for one or more process steps in the chemical production process, and (ill) wherein the two or more chemical products includes a first chemical product and a second chemical product, receive chemical composition data associated with the first chemical product and the second chemical product; a processor configured to (I) identify, based on the process data, at least one process step producing from the one or more input materials the first chemical product and the second chemical product (II) determine the chemical composition of the first chemical product based, at least in part, on the chemical composition data, (ill) calculate an 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 an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and an output configured to output the input material demand for the second chemical product.

[0013] In yet another aspect disclosed is a computer element, in particular a computer program product or a computer readable medium, with instructions, which when executed on one or more computing node(s) are configured to carry out the steps of any of the methods disclosed herein. In yet another aspect disclosed is a computer element, in particular a computer program product or a computer readable medium, with instructions, which when executed by a processor cause any of the apparatuses disclosed herein to perform any of the methods disclosed herein.

[0014] Disclosed is in yet another aspect the use of one or more chemical products(s) associated with determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant as provided by any of the methods disclosed herein and / or produced by a chemical production network as provided by any of the methods disclosed herein to produce at least one discrete product or at least one end product associated with the one or more environmental attribute(s). The at least one discrete product or the at least one end product may be an intermediate or end product of a product supply chain. The at least one discrete product or the at least one end product may be based on one or more chemical products(s). The at least one discrete product or the at least one end product may be produced by discrete manufacturing. Disclosed is in yet another aspect a method for producing at least one discrete product or at least one end product associated with the input material demand calculation (s), wherein the target material associated with one or more of the input material demand calculation(s) as provided by any of the methods disclosed herein and / or produced by a chemical production network as provided by any of the methods disclosed herein is provided and / or used to produce the at least one discrete product or at least one end product associated with the one or more environmental attribute(s).

[0015] In yet another aspect the present disclosure relates to a computer element with instructions, which when executed on one or more computing node(s) is configured to carry out the steps of the method(s) of the present disclosure or configured to be carried out by the apparatus(es) of the present disclosure.

[0016] Any disclosure, embodiments and examples described herein relate to the methods, the systems, apparatuses, chemical products and computer elements lined out above and below. Advantageously, the benefits provided by any of the embodiments and examples equally apply to all other embodiments and examples.

[0017] EMBODIMENTS

[0018] The public, regulators, and financial investors are increasingly concerned with the environmental impacts of chemical production processes. Major companies, in turn, have announced ambitious plans to track and manage the environmental impacts associated with the production of their products. Transparency between the participants can aid the collective improvement in showing compliance with applicable standards (which, in the case of sustainability- related standards can improve environmental impacts). Input material demand calculation schemes are typically directed to calculating the input material demand of products created by a chemical production process. These schemes can be used to calculate the use of resources required to produce a product which can increase the transparency of the environmental impact of a product or process.

[0019] The development of automated solutions for digital systems to calculate and monitor input material demand for coproducts is hindered, however, by a number of factors. For example, allocating material input demand (to a coproduct) by mass does not account for the differences in the chemical composition between co-products, or the stoichiometry of the chemical reaction towards the co-products, which can result in an inaccurate allocation of fossil load. If, for example, two co-products have different chemical compositions but are allocated the same mass share of the input material demand, the co-product with a higher fossil load may be underrepresented in the allocation. As a result, allocation by mass may not accurately reflect the actual consumption of resources by each co-product in a chemical production process. Allocation by economic value can be difficult because there is often insufficient data to enable a digital system to accurately determine the economic value of a co-product in a complicated multilevel allocation hierarchy.

[0020] The systems, methods, and apparatuses of the present disclosure may enable the calculation of input material demand that more accurately reflects the stoichiometry of the co-products by calculating an elemental mass fraction for each of the co-products. The mass fraction of a co-product may be weighted by a corresponding elemental mass function to help account for the differences in the chemical composition and stoichiometry between co-products. For example, by weighting the mass fraction of a co-product with the mass fraction of certain elements, the allocation of fossil load can be adjusted to reflect the actual consumption of resources by each co-product, which can improve the accuracy of process simulations and predictions. In addition, weighting the mass fraction of a co-product with the mass fraction of certain elements can help stakeholders make more informed decisions about the allocation of resources, including input materials, which can lead to more sustainable and efficient production processes. A digital system may use digital data representing chemical compositions to automatically, rapidly, and accurately, calculate the elemental mass fraction for co-products.

[0021] The systems, methods, and apparatuses of the present disclosure may enable a high level of automation in the calculation of input material demand for co-products. For example, a digital system may be able to access data stores that include input material data, process data, and chemical composition data. The digital system may retrieve the applicable data to calculate a mass fraction of a co-product and then weight that mass fraction by the applicable elemental mass fraction. The digital system may then automatically allocate input material loads to the co-products to increase the transparency of the environmental impacts of the co-products (and / or the production process). This can help stakeholders make more informed decisions about the allocation of resources, including input materials, which can lead to more sustainable and efficient production processes.

[0022] In the following, embodiments of the present disclosure will be outlined by way of examples. It is to be understood that the present disclosure is not limited to said embodiments and / or examples.

[0023] According to the disclosure, a digital system may use sustainability data, process data, and chemical composition data to generate more (chemically) accurate loads for co-products (that are produced when a chemical manufacturing process produces two or more co-products. The loads that are allocated from the input materials to the co-products may include, for example, input material demand (or feedstock demand) including fossil load. In addition, the loads my include carbon emission values such as a Product Carbon Footprint.

[0024] Input material data refers to digital information related to the composition, quality, and source of the input materials (e.g., raw materials or feedstocks) used in a chemical production process. This data may include information on the quantity, physical properties, and origin of the input materials. It may also include information on any impurities, contaminants, or other quality attributes. The input material data may be provided via one or more digital documents including, for example, a purchase order, a sales order, an invoice, a material safety data sheet, and the like. The vendor may provide some or all of the input material data via an Enterprise Resource Planning (ERP) system and / or other digital systems.

[0025] One category of input material data is sustainability data. Sustainability data may be digital information associated with the input material(s) or chemical product(s). The sustainability data may digitally specify the environmental impact of the input material or the chemical product. The sustainability data may relate to fossil footprint or carbon footprint. The sustainability data may relate to a renewable, a bio-based and / or a recycled content e.g., of the input material and / or chemical product. The sustainability data may include a qualitative data point relating to the type of impact e.g., in view of the input material or the chemical product. The sustainability data may specify a type such as recycled, renewable and / or bio-based. The qualitative data point may be converted to a quantitative measure such as environmental units or balancing units. The sustainability data may include a quantitate data point relating to the type of impact e.g., in view of the input material or the chemical product, recycled content, renewable content or biobased content. The sustainability data may specify recycled, renewable and / or bio-based content. The sustainability data may include further environmental characteristics of the input or chemical product. The sustainability data may be sourced from the input material vendor, a chemical product manufacturer, a sustainability data and consulting provider, and the like. A sustainability data and consulting provider refers to a company that may offer a range of services related to sustainability. These companies help businesses and organizations manage their environmental, social, and governance (ESG) risks and improve their sustainability performance.

[0026] Process data (or recipe or bill of material) refers to a digital record that describes the process by which one or more input materials are converted into one or more chemical products. The process data typically includes detailed information on 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. The process data can comprise information about which by-products are obtained in which amount for one or more process step(s). Process data may be stored and managed in digital systems, such as process control systems or enterprise resource planning (ERP) systems. They may be used by operators, engineers, and other personnel involved in the production process to ensure that the process is carried out consistently and efficiently, and that the resulting products meet the required specifications and quality standards.

[0027] Chemical composition data refers to digital information that describes the elemental and molecular composition of a substance or material. This data includes information on the types and amounts of atoms, molecules, and compounds that make up the substance, as well as their physical and chemical properties. Chemical composition data can be obtained through various methods, such as laboratory analyses, spectroscopy, or chemical modeling. Once obtained, this data is typically stored and managed in digital systems, such as databases or electronic laboratory notebooks. Chemical composition data may refer to digital information from a material master system (or systems) that includes data related to features such as environment, health and safety.

[0028] Consider a production step with N inputs and M outputs defined by the bill of materials (or recipe) as represented in Equation 1.

[0029] Equation 1.

[0030] Where pn.n and rmare the bill-of-materials (BOM) ratios of inputs and outputs, respectively. In addition, let b be the load of the inputs such that the total load that needs to be allocated to the outputs is given by Equation 2.

[0031] Equation 2.

[0032] The term BOM ratio refers to the mass fraction of input and outputs as determined by the values in the process data (e.g., recipe). The BOM output ratio is a measure of the proportion of a co-product's mass relative to the total mass of all products generated in a specific process step. It is calculated by dividing the mass of the co-product by the sum of the masses of all the products produced in that particular process step.

[0033] With a mass allocation approach, the digital system would allocate to each co-product an amount of the load that is equal to its output ratio: rm. This means that each output receives the same load per unit output. Thus, the mass allocation approach does not account for the differences in chemical composition of the co-products. This may result in an excessive burden (or load) on co-products that in fact mainly source from inputs with a low burden, such as water.

[0034] The present disclosure describes an elemental mass balancing approach to allocating the loads of input materials to co-products for chemical production processes that result in co-products. In the elemental mass balancing approach, a digital system uses chemical composition data to compute the elemental mass fraction of each co-product.

[0035] Elemental mass fraction refers to the fraction of a chemical product's total mass that is attributed 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 fraction can be calculated from the chemical sum formula or measured using various methods, such as elemental analysis or spectroscopy, and is typically stored and managed in digital systems, such as databases or laboratory information management systems (LIMS).

[0036] The digital system may then weight the mass fraction of each co-product by the corresponding elemental mass fraction of the co-product, relevant to the load in question. For example, if the digital system is allocating a fossil load (e.g., a Product Fossil Footprint, PFF), the system may consider the fraction of C and H atoms (e.g., f=(mc+mH) / mtotai, hereinafter Equation 3) of each co-product to calculate the elemental mass fraction. In other embodiments, the digital system may calculate the elemental mass fraction based on other elements or other approaches. One of the advantages of the elemental mass fraction approach is it allocates less fossil load to co-products with low hydrocarbon content and comparatively higher fossil load to hydrogen-rich co-products. Equation 4 shows an example of a load as determined by elemental mass balancing, according to the disclosure.

[0037] Equation 4. The elemental mass fraction approach is discussed in more detail below with reference to FIGs. 1- 8.

[0038] Fossil footprint or Product Fossil Footprint (PFF) may refer to the amount of petrochemical feedstocks (e.g., naphtha, crude oil, coal, and natural gas, or intermediates from feedstocks that, in turn, require a certain amount of naphtha, crude oil, coal, and natural gas) consumed in a production process at a manufacturing facility. PFF may be expressed as kilogram methane per kilogram (or methane equivalent).

[0039] The term carbon emission value refers to a quantitative measure of the amount of greenhouse gas (GHG) emissions, typically expressed in units of carbon dioxide equivalents (CO2e), that are associated with a specific product. Examples of a carbon emission value include carbon footprint or Product Carbon Footprint (PCF) which refer to a quantitative measure of the amount of greenhouse gases (GHG) emitted or removed in a production process at a manufacturing facility, expressed as carbon dioxide equivalent. The PCF can be assessed from cradle-to-gate (partial PCF) or from cradle-to-grave (total PCF). The PCF can include emissions from all stages of the product's life cycle, including raw material extraction, manufacturing, distribution, use and disposal. It may be used to assess and reduce the environmental impact of a company's products and to communicate this information to consumers. The term greenhouse gases (GHG) refers to a gas that is capable of absorbing and re-emitting infrared radiation, thereby trapping and holding 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.

[0040] Carbon emission values such as PCF values may be represented in a structured data format, such as XML or JSON, which allows for easy exchange of PCF information between different digital systems. The digital representation of a PCF may also include metadata, such as the date of the PCF calculation, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the PCF calculation. This metadata may help to ensure transparency and accuracy in the PCF calculation and reporting process. These values can be stored as a numeric data type and can be associated with other relevant data points, such as the name of the product, the date of manufacture, and the supplier information. They can also be displayed in a user interface or dashboard as a graph, chart, or other visual representation 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 around sustainability.

[0041] Mass fraction refers to the fraction of the total mass of a substance that is made up of a specific component, such as an element or a compound. More specifically, the mass fraction is defined as the ratio of the mass of the component to the total mass of the substance. It is expressed as a decimal or percentage. The mass fraction of a co-product may be the fraction of the total mass of the co-products that is made up of a specific co-product. Similarly, the mass fraction of an input material may the fraction of the total mass of the input materials that is made up of a specific input material. Mass balance refers to a chain-of-custody approach to account for materials entering and leaving a system. In the chemical industry, renewable or recycled (collectively, "sustainable”) input material is mixed in a continuously operating production process and allocated to the end products after chemical transformations have taken place. The mass balance approach is designed to track the amount and the sustainable characteristics of sustainable input material and attribute it based on verifiable bookkeeping. A mass balance product refers to a product that has been manufactured using a mass balance approach, which involves tracking the flow of sustainable materials entering and leaving a system and allocating them to the production of specific products. A conventional product refers to a product to which sustainable characteristics have not been allocated under a mass balance scheme (e.g., under a mass balance certification system). A given product may have a mass balance version (with sustainable characteristics allocated to under a mass balance scheme) and a conventional version (without sustainable characteristics allocated to under a mass balance scheme).

[0042] Sustainability data refers to data about the sustainability characteristics of a material (e.g., an input materials). The sustainability data may include data such as: material numbers, PCF values, product fossil footprint, and the like. The sustainability data may be located in a data store. That data store may be a system, or database that provides the data or information to a digital system or application. It can be a file, a database, a web service, an application programming interface (API), or any other system or tool that provides data to a digital application. The data source may be queried, manipulated, and analyzed to extract insights and information. The data source can be internal or external to the system, and it can be accessed through various methods, including direct access, network access, and APIs.

[0043] Mass balance certification data refers to data associated with the certifications under one or more mass balance certification schemes. The mass balance certification data may include certification product data and sustainable feedstock demand data. The certification product data may include: production site certification data, conventional product identifiers for conventional products that are enriched by sustainable material substitution, mass balance product identifiers, certification scheme data (e.g., ISCC Plus, REDcert, etc.), and the like. The sustainable feedstock demand data may include: the type of sustainable input material(s) that are used, amount(s) of sustainable input material(s) to be acquired (e.g., under a certification scheme), percentage of fossil input material that is being substituted, and the like. The mass balance certification data may be located in a data store. That data store may be a system, or database that provides the data or information to a digital system or application. It can be a file, a database, a web service, an application programming interface (API), or any other system or tool that provides data to a digital application. The data source may be queried, manipulated, and analyzed to extract insights and information. The data source can be internal or external to the system, and it can be accessed through various methods, including direct access, network access, and APIs.

[0044] More generally, mass balance certification data may include input material data (data on the origin, 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 byproducts, including purchases, sales, transfers, and waste disposal), certification data (data on the certification status of input materials, products, and byproducts, including information on the certification body, certification type, and certification number), and / or traceability data (data on the traceability of input materials, products, and byproducts throughout the production process, including information on the batch number, lot number, and date of production).

[0045] The term "biogenic carbon” refers to carbon of renewable origin like agricultural, plant, animal, fungi, microorganisms, marine, or forestry materials living in a natural environment in equilibrium with the atmosphere. The term "fossil carbon” refers to carbon that is derived from non-renewable sources, such as fossil fuels like coal, oil, and natural gas.

[0046] The term mass balance material demand value refers to a quantitative measure of the amount of sustainable input material used in the production process of a mass balance product to comply with a mass balance certification system (or other mass balance scheme). The mass balance material demand may be expressed in terms of LHV or other measures that may be suitable for a particular certification system or scheme. Examples of a mass balance material demand value include an MMD which refer to a quantitative measure of the amount of sustainable input material that is purchased under some certification schemas to create mass balance products. It may be used to assess and reduce the environmental impact of a company's products and to communicate this information to consumers.

[0047] Mass balance material demand values such as MMD values may be represented in a structured data format, such as XML or JSON, which allows for easy exchange of information between different digital systems. The digital representation of a mass balance material demand value may also include metadata, such as the date of the calculation, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the mass balance calculation. This metadata may help to ensure transparency and accuracy in the calculation and reporting process. These values can be stored as a numeric data type and can be associated with other relevant data points, such as the name of the product, the date of manufacture, and the supplier information. They can also be displayed in a user interface or dashboard as a graph, chart, or other visual representation 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 around sustainability.

[0048] A standard may refer to a set of guidelines, rules, or requirements that establish a common framework or a consistent way of doing things. It may be a formal document that provides specifications, procedures, or criteria for products, services, processes, or systems, with the aim of ensuring quality, safety, reliability, interoperability, or other desirable characteristics. Standards may be developed and maintained by standards setting organizations (SSOs), which can be national, regional, international bodies or industry consortia. 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 a 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 can be general in nature, applicable to a wide range of applications.

[0049] The term "carbon content” or "carbon content value” refers to the amount of carbon present in a substance or material. It may be expressed as a percentage or a 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 a fuel can be used to calculate the amount of greenhouse gas emissions that will be produced when the fuel is burned. Similarly, the carbon content of a material can be used to determine the environmental impact of its production and use.

[0050] A sustainability standard may refer to a set of requirements, guidelines, and criteria that define sustainable practices for a specific industry or product. Sustainability standards may be developed by organizations such as REDcert, ISCC, and RSPO, which are responsible for setting the criteria and may also oversee the certification process. These organizations may work 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 management, mass balance, recycling, and circularity. They may document specific requirements and indicators for sustainable practices and establish a certification process to verify compliance with these practices.

[0051] A certification system refers to the set of standards and guidelines for verifying the use of a standard (e.g., mass allocation to allocate sustainable feedstocks to sustainable products). Examples of certification systems may include REDcert2 and ISCC+. A certification body refers to the organization that conducts the actual certification process (e.g., applies the certification system to the candidate site, process and / or product). The certification body may be an independent third party who is accredited by a certification system (accreditation body) to perform audits, inspections and issue certificates according to the standards set in the scheme. A Certification Body refers to the organization that conducts the actual certification process (e.g., applies the Certification System to the candidate product.

[0052] A certification body may be an independent organization that is responsible for verifying compliance with sustainability standards. Certification bodies may be authorized by an SSO to conduct audits and inspections of companies that seek certification under a standard. They may be accredited by third-party accreditation bodies to ensure that they meet certain criteria for impartiality, competence, and reliability. Certification bodies work with companies to assess their compliance with standards (e.g., sustainability standards) which can include requirements related to environmental performance. Certification bodies may evaluate companies' management systems, processes, and performance indicators to determine whether they meet the requirements of a standard. If a company meets the requirements of a standard, the certification body may issue a certificate that indicates the company (or a site(s), process(es), product(s) of the company) comply with the requirements of a standard (or standards). Partial compliance may refer to meeting at least some of the requirements of a standard. The certification body may also be responsible for ensuring the ongoing compliance of the certified company through regular audits and inspections.

[0053] Digital systems may use authentication and / or authorization technologies to control access to resources and to verify the identity of users. Authentication may refer to the process of verifying the identity of a user or a system. It may involve presenting credentials, such as a username and password, a digital certificate, or a biometric sample, and comparing them with records or standards to determine whether the user or system is authorized to access a particular resource or perform a specific action. Authorization may refer to the process of granting or denying access to a resource or a system based on the authenticated identity and the level of permission assigned to that identity. It may involve defining roles, rules, or policies that specify what actions or resources a user or system is allowed to access, and what actions or resources are restricted or prohibited.

[0054] Public and private keys may be used in digital systems to provide secure access to resources and to verify the identity of users. Public and private keys are part of a cryptographic 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 one another. The public key may be used to encrypt data and may be available to others who may want to send encrypted data to the user. The private key may be kept secret and may be used to decrypt data that has been encrypted with the public key.

[0055] There may 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 customer) comes to the manufacturing site to perform an audit. A remote audit may be conducted remotely by the third party (or customer) using digital platforms for meetings and to gather data and other information. A paper audit may involve (1) an auditor providing a questionnaire to the manufacturer and (2) the manufacturing completing and returning the questionnaire to the auditor. A virtual audit may refer to the use of digital platforms to enable an auditor to conduct the audit remotely. A virtual audit may use virtual reality and remotely accessible data stores to significantly reduce (or even eliminate) the need for interaction between the auditor and the plant personnel.

[0056] A certificate may refer to a credential issued by the certification body to indicate that the company (or a site, location, plant, product, legal entity, etc. of the company) or product has met the requirements of the certification system. The certificate serves as evidence that the company or product has been audited by an independent third-party certification body and has been found to comply with the relevant standards and requirements. The certificate typically includes information such as the name and address of the certified company, the scope of the certification (e.g., which products or processes are covered), the name of the certification body, the date of issue, and the date of expiration. The certificate is usually valid for a specific period of time and may require ongoing audits or surveillance to maintain certification. The certificate can be an important marketing tool for the certified company, as it demonstrates a commitment to quality and compliance with industry standards. A digital identifier is a unique code or set of characters that is assigned to a specific entity, such as a person, organization, or resource, to distinguish it from others. Digital identifiers may serve as labels or handles that enable digital systems to recognize and track entities across different contexts and applications. They can be used to retrieve or link to digital resources, such as data, documents, images, videos, or web pages, and to manage access or permissions to these resources. Digital identifiers can take various forms, such as email addresses, usernames, domain names, IP addresses, or digital certificates. They can be assigned by different organizations or authorities, such as domain registrars, social media platforms, or government agencies, and can be used for different purposes, such as authentication, authorization, or identification. The use of digital identifiers may enable efficient and secure communication and data exchange among different entities.

[0057] Digital proof may refer to a cryptographic mechanism that provides verifiable evidence of the authenticity of a digital credential without revealing the underlying data. Digital proofs may be generated by combining the digital credential with a cryptographic proof, such as a digital signature or a zero-knowledge proof, to create a tamper-evident, cryptographically secure record that can be shared with others. The digital proof may include metadata about the credential, such as the issuer, the credential holder, the date of issuance, and other relevant information, as well as a cryptographic signature that verifies the integrity of the data.

[0058] A network node may refer to a device or computer that is connected to a network and is capable of sending, receiving, or forwarding data. The network node be any type of device that is connected to the network, such as a server, a router, a switch, a mobile device, an loT device, or a personal computer. In the context of the digital credential scheme, each entity (e.g., Issuer, Holder, and Verifier) may have its own network node that may allow it to interact with a distributed ledger that stores the digital credentials. The network nodes may communicate with each other to ensure the integrity and security of the system, and to facilitate the exchange of digital credentials between the different entities.

[0059] Environmental characteristic(s) may specify or quantify ecological criteria associated with the products environmental impact. Environmental characteristic(s) may be or may be produced or derived from measurements taken during the lifecycle of one or more product(s). Environmental characteristics may be determined at any stage of the product lifecycle and may characterize the environmental impact of the product for such stage or up to such stage. Environmental characteristic(s) may for example include impact categories such as fossil footprint, carbon footprint, greenhouse gas emissions or global warming potential, primary energy demand, cumulative energy demand, biotic and abiotic resource consumption, air emissions, stratospheric ozone depletion potential, ozone formation, terrestrial and / or marine acidification, water consumption, water depletion, water availability, water pollution, noise pollution, freshwater and / or marine 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, deforestation, biodiversity, mineral resource consumption, fossil resource consumption, and / or feedstock demand (e.g., sustainable feedstock demand and / or fossil feedstock demand). Environmental characteristic(s) may be calculated from combinations of one of more environmental characteristics. Environmental characteristic(s) may for example include product or material characteristics related to the production of the material or product like renewable, bio based, vegan, halal, kosher, palm oil-free, natural or the like.

[0060] In an embodiment, the input material data comprises sustainability data for the one or more input materials.

[0061] In an embodiment, the sustainability data comprises a product fossil footprint for each of the one or more input materials.

[0062] In an embodiment, the sustainability data comprises a carbon emission value for each of the one or more input materials.

[0063] In an embodiment, the sustainability data comprises a Product Carbon Footprint (PCF) for each of the one or more input materials.

[0064] In an embodiment, the computer-implemented further comprising: determining the chemical composition of the second chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the second chemical product based, at least in part, on the chemical composition of the second chemical product; determining an input material demand for the second chemical product based, at least in part, on the elemental mass fraction of the second chemical product; and outputting the input material demand for the second chemical product.

[0065] In an embodiment, the elemental mass fraction of the first chemical product comprises a fossil mass fraction of the first chemical product.

[0066] In an embodiment, the fossil mass fraction comprises a mass fraction of carbon and hydrogen atoms in the first chemical product to the total mass of the first chemical product.

[0067] In an embodiment, the computer-implemented further comprising: determining whether a predetermined condition applies to the first chemical product; and setting the input material demand of the first chemical product to zero, if the predetermined condition applies.

[0068] In an embodiment, determining whether the predetermined condition applies to the first chemical product comprises: determining whether the first chemical product is water. In an embodiment, determining whether the predetermined condition applies to the first chemical product comprises: determining whether the first chemical product is an inorganic material.

[0069] In an embodiment, determining whether the predetermined condition applies to the first chemical product comprises: determining whether the first chemical product is a biobased material.

[0070] In an embodiment, determining whether the predetermined condition applies to the first chemical product comprises: determining whether the first chemical product is used to generate energy in a subsequent process step.

[0071] BRIEF DESCRIPTION OF THE DRAWINGS

[0072] In the following, the present disclosure is further described with reference to the enclosed figures. The same reference numbers in the drawings and this disclosure are intended to refer to the same or like elements, components, and / or parts.

[0073] FIG. 1a-c illustrate examples of chemical processes with multi input-multi output relations.

[0074] FIG. 2 illustrates a chemical production network including multiple chemical processes.

[0075] FIG. 3 illustrates a sub-cluster of a chemical production network including multiple chemical processes.

[0076] FIG. 4. illustrates multiple sub-clusters forming a chemical production network.

[0077] FIG. 5. is a flow diagram illustrating selected aspects of calculating input material demand with chemical composition data, according to an embodiment of the invention.

[0078] FIG. 6 is a flow diagram illustrating selected aspects of determining whether one or more predetermined conditions apply, according to an embodiment of the invention.

[0079] FIGs. 7A illustrates selected aspects of a data model for input material data according to an embodiment of the invention.

[0080] FIGs. 7B illustrates selected aspects of a data model for process data according to an embodiment of the invention.

[0081] FIGs. 7C illustrates selected aspects of a data model for chemical composition data according to an embodiment of the invention.

[0082] FIG. 8 is a block diagram illustrating selected aspects of a system for generating input material demand for two or more co-products, according to embodiment of the invention.

[0083] FIG. 9 is a block diagram illustrating selected aspects of another example of a system for generating input material demand, according to embodiment of the invention. DETAILED DESCRIPTION

[0084] The present disclosure is in the field of computer-implemented systems and methods for generating and monitoring input material demand (and other loads) for co-products produced in a chemical process. The disclosed systems and methods may enable more (chemically) accurate calculations of loads and may also facilitate the automation of the calculation of loads for co-products.

[0085] The disclosed system and process can be applied to a wide variety of products that are made from input materials, such as chemical products or precursor products. The term "product" may refer to any commodity that can be sold to others at any point in the value chain. This may include end products for end users (e.g., cars, paints, toys, or medicines). This may also include goods that are 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 to make superabsorbents for diapers). This may also include goods that are very early in the value chain such as crude oil fractions (e.g., naphtha), agricultural products (e.g., soybeans), or purified sand for glass production.

[0086] FIGs. 1a-c illustrate examples of chemical processes with multi input-multi output relations.

[0087] Chemical processes may include different process steps for producing one or more output material (s) from one or more input material(s). For example, chemical processes may include chemical reactions as well as mixing and separation steps. The chemical process may include at least one process step involving at least one chemical reaction. The chemical process may produce from multiple input materials multiple output materials. Chemical process steps include for example oxidation, reduction, hydrogenation, dehydrogenation, hydrolysis, hydration, dehydration, halogenation, nitrification, sulfonation, amination, alkylation, dealkylation, esterification, polymerization, polycondensation, catalysis, fermentation, mixing, separation, purification or the like. The process steps may be performed sequentially in time and / or space to chemically transform of input materials to output materials.

[0088] FIG. 1 A illustrates input materials 102 and 104 fed to the chemical process 100. The input materials 102 and 104 are chemically processed to output materials 106 and 108. The output materials 106 and 108 may include one main product and at least one by-product. In chemical reactions, the yield of one output material is typically below 100 %, because of side reactions and losses upon purifications. Hence chemical processes may produce multiple output materials. The main product may signify the product of interest and the by-product may signify the further output product that is unavoidably obtained by the chemical process. The by-product may be an intermediate which can be used as reagent in another chemical process. The chemical process including the feed of input materials and the produced quantity of output materials may be monitored by sensors 110 providing production monitoring data.

[0089] FIG. 1B illustrates input materials 102, 103, 104 fed to the chemical process 100. The input materials 102, 103, 104 are chemically processed to output materials 106, 108 as described in the context of Fig. 1a. In addition to the output materials 106, 108 a waste stream 112 may be produced by the chemical process. The waste stream may include any output material that cannot be used as reagent in another chemical process.

[0090] FIG. 1C illustrates input materials 102, 104 fed to the chemical process 100. The input materials 102, 104 are chemically processed to output materials 106, 108 as described in the context of Figs. 1a and 1b. In addition to the output materials 106, 108 a refeed stream of input material 114 may be produced and reused by the chemical process.

[0091] FIG. 2 illustrates a chemical production network including multiple chemical processes.

[0092] FIG. 2 illustrates the networked nature of the chemical production network. Multiple chemical processes are interlinked via their input-output material relation. For example, the output materials 206, 208 of chemical process 204 may be the input material of chemical processes 214, 216. Chemical process 214 may produce from the input materials 210 and 206 the output materials 218, 220 and waste stream 220. Output material 218 may exit the chemical production network as end products. The input material 210 may be fed to the chemical process 214 from the outside of the chemical production network. The input material 206 may be fed to the chemical process 214 from the chemical process 204 of the chemical production network. Similarly chemical process 216 may produce from the input materials 208 and 212 the output materials 224-230. Output materials 228 and 230 may exit the chemical production network as end products. Chemical process 232 may produce from the input materials 222, 224, 226 the output materials 234, 236. Output materials 234, 236 may exit the chemical production network as end products. This way the chemical production network may use interlinked or interrelated chemical processes to produce output products leaving the chemical production network. The interlinking or interrelation may include at least one intermediate of one chemical process being used as input material to one or more chemical process(es) downstream the one chemical process.

[0093] FIG. 3 illustrates a sub-cluster of a chemical production network including multiple chemical processes.

[0094] A chemical production network may include multiple plants performing chemical processes 312, 310, 318 and forming sub-clusters 300 of the chemical production network. The input material 302, 304 may be fed into chemical process 310. The input materials 306, 308 may be fed into chemical process 312. The output materials 320, 324 may be provided as end products of the subcluster 300 and exit the subcluster 300. The output materials 314 and 316 of chemical processes 310, 312 may be provided as input materials to chemical process 318. The output materials 322, 324 may be provided as end products of the subcluster 300 and exit the subcluster 300.

[0095] FIG. 4 illustrates multiple sub-clusters forming a chemical production network.

[0096] The chemical production network 400 may include multiple subclusters 410, 412, 422. The input materials 402, 404, 406, 408 may be fed to subclusters 410, 412. The output material 416 from subcluster 416 and the output material 418 from subcluster 412 may be fed as input material to subcluster 422. In addition, input material 414 may enter the chemical production network 400 and be fed to subcluster 422. The output materials 424, 426, 428 may exit the chemical production network as end products.

[0097] As illustrated in FIGs. 1 to 4 the chemical production network 400 may include multiple chemical processes 100, which may be arranged in subclusters 410, 412, 422. The chemical processes 100 or subclusters 410, 412, 422 may be connected to form a network with multiple production chains interrelated via their material flow. The chemical production network may form part of a discrete product supply chain, wherein the discrete product is produced from one or more chemical outputs or output materials proved by the chemical production network.

[0098] FIG. 5 is a flow diagram illustrating selected aspects of providing input material demand values for co-products, according to an embodiment of the invention.

[0099] Method 500 includes (i) sustainability data, (ii) process data, and chemical composition data provided, respectively, at 502, 504, and 506. Sustainability data refers to data associated with the environmental impact of an input material. The sustainability data may relate to fossil footprint, carbon footprint, and the like. The sustainability data may include certification product data and sustainable feedstock demand data. Sustainability data 505 may include multiple fields for data shown by FIG. 7A. Examples of the types 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 standards (714), (viii) units (716), (ix) additional information (718), and the like. Data elements 702-718 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a filed for a material name could have a key of "material name" and a value of "123456789." Data elements 702-718 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 702-718 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder.

[0100] Process data 504 may include multiple fields for data shown by FIG. 7B. Examples of the types of data fields that may be included in process data include: (i) recipe name (720), (ii) process steps (722), (iii) co-products (724), (iv) time (726), (v) temperature (728), (vi) pressure (730), (vii) flow rate (732), (viii) equipment (734), (ix) date (736), (x) units (738), and the like. Data elements 720-738 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a filed for a material name could have a key of "material name" and a value of "123456789." Data elements 720-738 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 702-718 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder.

[0101] Chemical composition data 506 may include multiple fields for data shown by FIG. 7C. Examples of the types of data fields 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) inorganics indicator (750), (vii) biobased indicator (752), (viii) used for energy indicator (754), (ix) source (756), (x) date (758), (xi) units (760), and the like. Data elements 740-760 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a filed for a material name could have a key of "material name" and a value of "123456789." Data elements 740-760 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 740-760 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder.

[0102] The present disclosure comprises the step 508 receiving sustainability data associated with one or more input materials to a chemical production process (as shown in FIG. 5). In an embodiment, a digital system may receive an instruction to calculate and output one or more input material demand values for one or more co-products along with any relevant metadata (e.g., via text and / or a graphical user interface). The digital system may then access selected aspects of (I) sustainability data 502, (II) process data 504, and chemical composition data 506 to retrieve the applicable data. Accessing data 502-506 (as well as receiving the instruction) may involve additional steps, such as verifying the identity of the user, checking the validity and status of the instruction, and establishing a secure connection with the data sources for 502-506.

[0103] In an embodiment the digital system may query or request data from an appropriate data store (e.g., process data source 834, shown in FIG. 8) to access process data associated with chemically converting the one or more input materials to two or more co-products. The digital system may receive the requested process data at 510. The process data may include information or data that represents the various aspects and characteristics of a specific chemical manufacturing process (i.e., a recipe or a portion thereof). For example, the received process data may include a field or attribute (e.g., co-products field 724, shown in FIG. 7B) that indicates whether the process produces co-products and, if so, a list or enumeration of those co-products.

[0104] The digital system may query or request data from an appropriate data store (e.g., process data source 836, shown in FIG. 8) 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 that represents the chemical or elemental composition of the co-products. In an embodiment, the chemical composition data may also include information or data that represents the chemical or elemental composition of the input materials. For example, the chemical composition data may include a field or attribute (e.g., chemical composition field 744 and / or elemental composition field 746, shown in FIG. 7C) that indicates the chemical or elemental composition of each of the co-products.

[0105] The present disclosure comprises the step 514, identifying, based at least in part on the process data at least one process step producing from the one or more input materials two or more chemical products including a first chemical product and a second chemical product. The terms "first chemical product” and "second chemical product” refer to co-products of a chemical process step(s) (and may also be referred to as a first / second chemical co-product, a first / second co-product, and the like). The digital system may parse the process data to identify a process step that produces two or more co-products. For example, the system may first parse the process data (e.g., recipe) to identify the various process steps involved in the applicable production process. The system may then identify at least one process step that produces two or more co-products (e.g., the first chemical product and the second chemical product). The system may identify the co-products and quantify the amount of each co-product being produced in the identified process steps (based on the process data, e.g., in co-product field(s) 724). In addition, the system may determine the mass fraction of each co-product based, for example, on process data 504.

[0106] In an embodiment, the digital system determines the chemical compositions of the identified co-products. For example, the system may determine the chemical composition of the first chemical product based, at least in part, on the chemical composition data as shown by 516. In an embodiment, the system may use the identifier for the first chemical product (e.g., as determined at 514) to retrieve the corresponding chemical composition data (from chemical composition data 506 as shown by 512). This data may include the mass fractions of each chemical element (and compound) present in the first chemical product. The system may then repeat this process for each coproduct that is produced in the application process step.

[0107] After determining the chemical compositions of the co-products, the system may calculate the elemental mass fraction of each of the identified co-products. Referring to 518, for example, the system may 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 may be based on the fraction of C and H atoms in the co-product. In other embodiments, the mass fraction may be based on the fractional share of more, fewer, and / or different atoms. The system may 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, then the system may use the chemical composition data to compute the elemental mass fraction for the first chemical product according to Equation 3. The system may then repeat this process for each co-product that is produced in the application process step.

[0108] In an embodiment, the system may (optionally) determine whether one or more conditional process steps apply. A conditional process step refers to an action the system may take if a particular condition is true. FIG. 6 illustrates three example conditional process steps according to an embodiment of the invention. In the illustrated example, the system checks for three conditions: whether a co-product is (e.g., the first and / or second co-product) an inorganic material, a biobased material, or used to produce energy (e.g., in a chemical reaction) as shown by 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 a co-product is composed of water. In the illustrated embodiment, the system sets the input material demand for a co-product to zero if any of the conditions applies. In cases where the system is determining the fossil load of a co-product, the illustrated conditional process steps may be used to more accurately allocate fossil load to co-products. Process 500 may enter process 600 at 602 and return to process 500 at 616. The system may use the elemental mass fraction value(s) determined in 518 to calculate the input material demand for one or more the co-products. Referring to 522, for example, the system may calculate an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product. In an embodiment, the system may weight the mass fraction of a co-product with its elemental mass fraction as shown above in Equation 4. This weighting may enable the system to more accurately (from a chemical or stoichiometric perspective) allocate loads to co-products. For example, if Equation 3 is based on the mass of C and H atoms, then the elemental mass fraction values may reduce the fossil load of co-products with low hydrocarbon content compared to hydrocarbon-rich co-products. The system may then repeat this process for each co-product that is produced in the application process step.

[0109] Referring to 524, the present disclosure comprises the step of outputting the input material demand for the first chemical product. In an embodiment, the digital system may select the input material demand for the first chemical product and provide it to an output (e.g., input / output 814 shown in FIG. 8). In an embodiment, the output comprises a user interface configured to display the input material demand for the first chemical product. The user interface may provide a graph to visually represent one or more input material demand value(s) associated with a chemical production process (or processes). In some embodiments, a user may use the user interface to analyze the environmental impact of the co-product(s) or process(es) and to monitor, manage, and / or adjust the production process.

[0110] FIG. 8 is a block diagram illustrating selected aspects of a system for generating and providing input material demand values, according to an embodiment of the invention. System 800 includes network 810, production operating system 820, and data sources 830. Network 810 may be any combination of wired and wireless networks capable of interconnecting digital systems. Production operating system 820 may monitor and / or control a production network (e.g., the chemical product networks shown in FIGs. 2-4). Data sources 830 include input material data source 832, process data source 834, and chemical composition data source 836. A data source can be any type of system or technology that collects, stores, and / or provides access to data, such as a database, a file system, a web service, a sensor network, a camera, a satellite, an loT device, production equipment, and the like.

[0111] Applications or other systems within production operating system 820 may access data sources 832-836, for example, through a query interface or through a data transfer mechanism such as a file transfer protocol (FTP), a web API, and / or a message queue. Data sources 832-836 can be either internal or external to a production operating system 820, depending on the specific context and use case. For example, data sources 832-836 could be internal databases that are used by an application(s) to store and retrieve data associated with input materials, chemical production processes, and chemical composition data.

[0112] In an embodiment, input material demand calculation logic 824 retrieves data from data sources 832-836 to perform the methods described above with reference to FIGs. 5-7 (and apply the logic in Equations 1-4). Input material demand calculation logic 824 may output the resulting input material demand value(s) to, for example, user 816 via input / output 814 (as shown by 840). In an embodiment, input material demand calculation logic 824 may also output input material demand value(s) and / or auxiliary calculation results 836 to internal user 812. Auxiliary calculation results refer to secondary results from the input material demand calculation methods (and equations) that can provide additional information about the calculation or insights into the underlying data.

[0113] In an embodiment, input material demand calculation logic 824 includes automated bulk calculation logic 826. Automated bulk calculation logic 826 may be an automated program that pulls data from data sources 832-836 and calculates the input material demand values for multiple co-products products in a single run. For example, input material demand calculation logic 824 may receive an instruction (e.g., from internal user 812) to calculate the input material demand for two or more co-products. In response to the instruction, automated bulk calculation logic 826 may identify data sources 812-836 as the appropriate data sources for the calculations. Logic 826 may then retrieve the applicable data from data sources 832-836 using various methods such as database queries and API calls. Logic 826 may then perform the calculations shown in FIGs. 5-7 (and apply the logic in Equations 1-4) for each applicable co-product. Logic 826 may store the results in database 822 and / or output the results to input / output 814.

[0114] FIG. 9 is a block diagram illustrating selected aspects of the production of caprolactam, according to embodiment of the invention. In an embodiment, caprolactam may be produced from cyclohexanone via Beckmann rearrangement. The immediate product of the acid-induced rearrangement is the bisulfate salt of caprolactam. This salt is neutralized with ammonia to release caprolactam and co-produce ammonium sulfate. A distillation step may be used to separate the caprolactam from the water and ammonia. Heat and residual caprolactam may be recovered to some extent from the distillation steam. In the illustrated process, a production operating system (e.g., production operation system 820 shown in FIG. 8) provides input material(s) 902 to process 904 which produces three co-products: caprolactam 906, ammonium sulfate 908, and steam 910.

[0115] The production operating system may retrieve chemical composition data for each co-product determine the elemental mass fractions of the co-products, applying the weighting factors as described above with reference to FIGs. 5-8 (and Equations 1-4). Table 1 illustrates selected aspects of the chemical composition data and elemental mass fractions for process 900, according to an embodiment of the invention.

[0116] Table 1 sulphate sulphate

[0117] 0.061

[0118] Steam Water H2O 0,95 0 0 0

[0119] Steam a-caprolactam C6H11NO 0.05 0.637 0.098 0.735

[0120] 0.037 As described above, with the mass allocation method, each co-product receives the same load per unit output as shown by Equation 5.

[0121] 1 / (1 +1.5+0.5)xB=1 / 3xB Equation 5.

[0122] This allocation inaccurately favors the caprolactam output because the ammonium sulfate 908 and steam 910 receive the same load per unit output but the caprolactam should carry the largest fossil load.

[0123] In embodiment of the invention, a digital system may calculate the loads by weighting the mass fraction of each coproduct with the corresponding hydrocarbon fraction (f) of the applicable co-product. In the embodiment illustrated in

[0124] FIG. 9 (and described in Table 1), for example, the loads calculated by a digital system applying the elemental mass fraction method are: caprolactam b1= 0.626xB, ammonium sulfate b2= 0.311 xB, and steam b3= 0.063xB

[0125] In contrast to the mass allocation method, the elemental mass fraction method illustrated in FIG. 9 and Table 1 calculates a higher fossil load for the co-product with more hydrocarbons (caprolactam). A digital system (e.g., production operating system 820, shown in FIG. 8) can automate the calculation of the elemental mass fractions by accessing the data in data stores 832-836 (shown in FIG. 8) and applying the logic and processes described above with reference to FIGs. 5-8 and Equations 1-4.

[0126] The present disclosure further relates to a non-transitory computer readable data medium storing a computer program including instructions for executing steps of the method according to the present invention. Computer readable data medium include hard drives, for example on a serv-er, USB storage device, CD, DVD or Blue-ray discs. The computer program may contain all functionalities and data required for execution of the method according to the present invention or it may provide interfaces to have parts of the method processed on remote systems, for ex-ample on a cloud system.

[0127] The present invention further relates to a system or apparatus for determining the environmental attribute of a product produced in a production process of a production plant. Unless explicitly described differently hereafter, the description relating to the method also applies to the system or apparatus. The system or apparatus can be a computing device, for example a computer, tablet, or smartphone, or a distributed computing system or apparatus or apparatus such as a cloud system. Often the computing device has a network connection in order to communicate with other computing devices, such as servers or a cloud network. The present disclosure has been described in conjunction with preferred embodiments and examples as well. However, other variations can be understood and effected by those persons skilled in the art and practicing the claimed invention, from the studies of the drawings, this disclosure and the claims.

[0128] Any steps presented herein can be performed in any order. The methods disclosed herein are not limited to a specific order of these steps. It is also not required that the different steps are performed at a certain place or in a certain computing node of a distributed system, i.e. each of the steps may be performed at different computing nodes using different equipment / data processing.

[0129] As used herein "determining” also includes "initiating or causing to determine”, "generating” also includes "initiating and / or causing to generate” and "providing” also includes "initiating or causing to determine, generate, select, send and / or receive”. "Initiating or causing to perform an action” includes any processing signal that triggers a computing node or device to perform the respective action.

[0130] In the claims as well as in the description the word "comprising” or "including” or simi-lar wording does not exclude other elements or steps and shall not be construed limiting to the elements or steps lined out. The indefinite article "a” or "an” does not exclude a plurality. A single element or other unit may fulfill the functions of several entities or items recited in the claims. The mere fact that certain measures are recited in the mutual different dependent claims does not indicate that a combination of these measures cannot be used in an advantageous implementation or further elements may be included.

[0131] Providing in the scope of this disclosure may include any interface configured to provide data. This may include an application programming interface, a human-machine interface such as a display and / or a software module interface. Providing may include communication of data or submission of data to the interface, in particular display to a user or use of the data by the receiving entity.

[0132] Any disclosure and embodiments described herein relate to methods, systems, apparatuses, devices, chemicals, materials, computer program elements lined out above and vice versa. Advantageously, the benefits provided by any of the embodiments and examples equally apply to all other embodiments and examples and vice versa.

[0133] All terms and definitions used herein are understood broadly and have their general meaning.

[0134] Any disclosure and embodiments described herein are mere examples for implementing the method, the system or application device disclosed herein and shall not be considered limiting.

Claims

Claims:1 . A computer-implemented method for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the method comprising: receiving input material data associated with one or more input materials to the chemical production process; receiving process data for one or more process steps in the chemical production process; identifying based on the process data at least one process step producing from the one or more input materials two or more chemical output products, wherein the two or more chemical products includes a first chemical product and a second chemical product; receiving chemical composition data associated with the first chemical product and the second chemical product; determining the chemical composition of the first chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the first chemical product based, at least in part, on the chemical composition of the first chemical product; determining an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and outputting the input material demand for the first chemical product.

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

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

4. The computer-implemented method of any of the preceding claims, further comprising: determining the chemical composition of the second chemical product based, at least in part, on the chemical composition data; calculating an elemental mass fraction of the second chemical product based, at least in part, on the chemical composition of the second chemical product; determining an input material demand for the second chemical product based, at least in part, on the elemental mass fraction of the second chemical product; and outputting the input material demand for the second chemical product.

5. The computer-implemented method according to any of the previous claims, wherein the elemental mass fraction of the first chemical product comprises a fossil mass fraction of the first chemical product.

6. The computer-implemented method according to any of the previous claims, wherein the fossil mass fraction comprises a mass fraction of carbon and hydrogen atoms in the first chemical product to the total mass of the first chemical product.

7. The computer-implemented method according to any of the previous claims, further comprising: determining whether a predetermined condition applies to the first chemical product; and setting the input material demand of the first chemical product to zero, if the predetermined condition applies.

8. The computer-implemented method according to any of the previous claims, wherein determining whether the predetermined condition applies to the first chemical product comprises: determining whether the first chemical product is an inorganic material.

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

10. An apparatus for determining an input material demand for two or more chemical products produced in a chemical production process of a chemical production plant, the system comprising: an input interface configured to receive (i) input material data associated with one or more input materials to the chemical production process (ii) process data for one or more process steps in the chemical production process, and (iii) wherein the two or more chemical products includes a first chemical product and a second chemical product, receive chemical composition data associated with the first chemical product and the second chemical product; at least one processor configured to (i) identify, based on the process data, at least one process step producing from the one or more input materials the first chemical product and the second chemical product, (ii) determine the chemical composition of the first chemical product based, at least in part, on the chemical composition data, (iii) calculate an 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 an input material demand for the first chemical product based, at least in part, on the elemental mass fraction of the first chemical product; and an output interface configured to output the input material demand for the second chemical product.11 . The apparatus according to claim 10, wherein the input material data comprises sustainability data for the one or more input materials.

12. The apparatus according to claim 10 or 11, wherein the sustainability data comprises a product fossil footprint for each of the one or more input materials.

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

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

15. The apparatus according to claims 10-14, wherein the processor is further configured to: determine whether a predetermined condition applies to the first chemical product; and set the input material demand of the first chemical product to zero, if the predetermined condition applies.

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