8 results about "Reaction type" patented technology

Systems and methods for querying a combinatorial synthesis library comprising a plurality of compounds and representing a plurality of reaction types, where each reaction type maps to a plurality of reactants, and each reactant maps to a plurality of synthons, accepts a query in the form of a single graph into a molecular encoder model, thereby obtaining a query vector. The query vector is inputted into a reaction query generator model thereby obtaining a first reaction type and a first plurality of reactants. A synthon is determined for each reactant by inputting the reactant into a synthon query generator model. A set of synthons is therefore determined, each corresponding to a reactant in the first plurality of reactants. A molecular structure in the combinatorial synthesis library is identified that includes the set of synthons arranged in accordance with a synthesis rule associated with the first reaction type.

The invention discloses a liquid-phase organic reaction apparent dynamics modeling method based on a reaction calorimetry, and belongs to the technical field of chemical reaction engineering, and the method comprises the following steps: S10, obtaining a real-time reaction heat release rate in a reaction process, carrying out noise reduction processing on original heat flow data through a data smoothing algorithm, and obtaining concentration data of each component after each group of reaction is finished; s20, analyzing a reaction mechanism and a reaction path according to a reaction type, reaction conditions and reaction process characteristics; establishing a reaction kinetics ordinary differential equation set according to the target reaction formula; and S30, performing global search in the parameter space by taking the genetic algorithm as an optimization framework main body so as to search a parameter combination enabling the target function to be optimal, and obtaining a final optimization result. According to the method, accurate apparent kinetic parameters are obtained, and a model prediction result is highly matched with experimental data, so that a reliable theoretical basis is provided for reaction process optimization, amplification and safety control.

This invention discloses a chemical reaction pattern recognition method based on the combined use of infrared spectroscopy and reaction calorimetry. This invention establishes kinetic models for different reaction types based on reaction kinetics principles, improving pattern recognition accuracy and model interpretability while generating massive amounts of infrared spectral and reaction calorimetric data. This avoids experimental costs and time expenditure, providing effective data support for the study of reaction kinetics principles. This invention sets up independent encoders to extract key features for each modality, and further employs a Transformer architecture to achieve cross-modal collaborative perception. Based on deep feature fusion, modal task weight vectors and modal input confidence vectors are generated simultaneously. From the perspectives of the global task and the current sample, the contribution of each modality and the real-time reliability of the input data are evaluated, achieving accurate identification and classification of chemical reaction patterns.

The invention provides a reaction rule automatic generation method and system of a molecular level model, and relates to the technical field of technological process simulation. An initial rule is constructed based on a basic reaction type in the oil refining field to generate an initial reaction rule set; determining screened reactants from the actual reactant set, and determining generated products from the actual product set; determining a first reactant set according to the screened reactants, the actual reactant set and the actual non-reaction reactant set; adding a reaction rule matched with each first reactant into the initialized reaction rule set according to the structural characteristics of the groups; determining a second reactant set according to the generated product, the actual product set and the actual reactant set; and obtaining a target rule set according to the reaction rule matched with each second reactant according to the group structure characteristics. According to the reaction rule generation method, omission reaction rules can be automatically identified, professional intervention is not needed, the modeling threshold is lowered, and the modeling efficiency and precision are improved.

The invention provides a chemical reaction mechanism description method and device based on multiple agents, which are applied to the technical field of artificial intelligence, and the method comprises the following steps: obtaining a chemical reaction formula to be described; respectively inputting the chemical reaction formula to be described into a reaction type judgment model and a reaction change identification model of the information extraction agent to obtain a reaction type and a reaction change; based on the vectorized reaction type, matching in a preset knowledge graph to obtain an abstract entity corresponding to the reaction type; inputting the abstract entity into a questioning agent to obtain at least one target question output by the questioning agent; and inputting the target question as a query and the reaction change as a cue word into the answer agent to obtain a reaction mechanism description corresponding to the to-be-described chemical reaction formula output by the answer agent. According to the invention, the interpretability, the efficiency and the automation level of the chemical reaction mechanism can be improved.

The present invention relates to the field of petroleum exploration technology, and specifically to a method for quantitatively calculating the transformation process of albite in an acidic environment based on a total dissolution model. The method comprises: determining the type of water-rock reaction during the transformation process of albite particles in an acidic fluid environment under the total dissolution-reprecipitation model; calculating the Gibbs energy of water-soluble phase particles formed during the transformation process of albite; calculating the Gibbs energy of pure substances and solvents in the reaction; determining the Gibbs energy change and equilibrium constant of the water-rock reaction; determining the concentration of various types of particles in aqueous solutions under different conditions during the equilibrium period of various types of water-rock reactions; determining the order in which different water-rock reactions reach equilibrium; and calculating the transformation process of albite particles under different temperature, pressure, and pH environments, as well as the conversion amount of various diagenetic products in the process. The method of the present invention has important theoretical significance and practical application value for predicting the type, occurrence, and distribution of secondary pores in deep acidic fluid environments in oil and gas basins.

The invention discloses a multistage reaction type chemical reaction kettle, and relates to the technical field of chemical process manufacturing. The reaction kettle comprises a kettle body supporting frame, an outer reaction kettle barrel is arranged in the middle of the kettle body supporting frame, an inner reaction kettle barrel is arranged in the outer reaction kettle barrel, a connecting rod is arranged in the middle of the inner reaction kettle barrel, a driving mechanism frame is arranged over the top of the inner reaction kettle barrel, and a pressure gauge is arranged on one side of the outer wall of the driving mechanism frame; the stirring paddle angle adjusting device is arranged, real-time material data is transmitted to the PLC control system through the online viscosity sensor, the system compares a preset threshold value and then sends an adjusting instruction to the small servo motor, the small servo motor drives the connecting rod to rotate, and the two adjusting sliding blocks are driven to vertically slide along the inner wall of the connecting rod; further, the guide block is pushed to transversely slide along the guide groove, and the stop block and the linkage rod are driven to synchronously rotate, so that the angle of the paddle is adjusted, the uniform stirring requirements of different materials are met, and the material mixing uniformity is improved.

The invention discloses a similar organic reaction retrieval method, which comprises the following steps of: constructing an organic chemical reaction formula recall vectorization database which comprises reaction formula identifiers, reaction type marks of reaction formulas, reaction center characteristics of each stage and reaction formula component molecular characteristics; constructing an organic chemical reaction formula recall auxiliary database, wherein the database comprises additional data items, except reaction formulas, associated with reaction formula identifiers; a target reaction formula is obtained, and reaction type marks of the target reaction formula, chemical fingerprints of all stages of reaction centers and molecular characteristics of reaction formula components are obtained; retrieving in an organic chemical reaction formula recall vectorization database through a preset similarity algorithm on the basis of the reaction type mark of the target reaction formula, the characteristics of each stage of reaction center and the molecular characteristics of reaction formula components to obtain a reaction formula identifier matched with the reaction formula; extracting associated additional data items from an organic chemical reaction formula recall auxiliary database according to the reaction formula identifier of the matched reaction formula; and sorting the matched reaction equations according to a preset rule, and outputting a specified number of similar reaction equations.