68 results about "Reaction path" patented technology

The invention relates to a chemical reaction path prediction method and system. The method comprises the following steps: defining a reaction pair containing reactants and potential products; performing combined optimization treatment on the reactants and the potential products by adopting a molecular dynamics method and a quantum chemistry method to generate an initial reactant configuration and an initial product configuration; based on the aligned initial reactant configuration and initial product configuration, determining initial reaction path information connecting the initial reactant configuration and the initial product configuration by adopting a quantum chemistry method; the invention provides a chemical reaction path prediction method and a chemical reaction path prediction system using the method, which are used for positioning and verifying accurate transition states of reactants and potential products based on initial reaction path information by adopting a quantum chemistry method, and can improve the initial guess quality for high-precision calculation and improve the accuracy of the chemical reaction path prediction. Therefore, the convergence success rate and accuracy of the transition state search are greatly improved, and the overall calculation cost is further reduced on the premise of ensuring the prediction precision.

The invention relates to the technical field of atmospheric environment intelligent treatment, and discloses an ozone pollution dynamic prediction and control area discrimination method and system based on mixed symbol-numerical reasoning. The method comprises the following steps: constructing a knowledge graph oriented to the atmospheric photochemical reaction field, wherein the knowledge graph comprises chemical species nodes and edges with temperature-irradiance dependent reaction rates; taking the knowledge graph as a chemical kinetics constraint, taking real-time monitoring data as input, guiding the large model to carry out end-to-end prediction on the ozone peak concentration, and introducing a chemical kinetics consistency penalty term; reversely updating the reaction rate weight in the knowledge graph based on the prediction error and the residual error of the observation value to form a closed-loop optimization mechanism; and judging whether the current atmospheric environment belongs to a VOC control region, a NOx control region or a transition region by combining the uncertainty of large model prediction and the VOC dominant reaction path confidence of the knowledge graph. According to the invention, credible discrimination of ozone generation dominant factors on the principle level is realized.

This invention belongs to the field of new materials and relates to a multi-compartment polysaccharide colloidal material and its preparation method driven by both aqueous phase temperature and pH. The method uses polysaccharides with an upper critical eutectic temperature or a lower critical eutectic temperature as wall materials. The non-covalent bonds, such as hydrogen bonds, formed between the polysaccharide and curcumin at the response interface serve as stabilizing forces. Initiated by both temperature and pH, and under continuous flow conditions, a multi-stage reaction pathway is employed to load weakly acidic, weakly basic, or amphoteric dissociative compounds into different compartments. Compared to traditional emulsion template methods, nanoprecipitation methods, or physical encapsulation methods, this invention does not require the introduction of surfactants or particulate templates, nor does it require organic solvents. The operation process is simple and controllable, possessing good structural applicability and potential for large-scale continuous preparation.

The invention relates to the technical field of pyrolysis gasification, in particular to a biomass directional gasification and synthesis gas quality improvement system which comprises a raw material intrinsic feature analysis module, a path decision and scheme generation module, a primary synthesis gas preparation module, a quality fingerprint acquisition module, a deviation feature extraction module and a gasification path deviation correction module. Analyzing intrinsic characteristic data of the biomass raw material; a gasification reaction path of the intrinsic characteristic data is decided, and a predictive gasification control scheme is obtained; directionally guiding thermal chemical conversion to obtain primary synthesis gas flow; analyzing the key component concentration and tar characteristic molecular marker content in the primary synthesis gas flow to obtain synthesis gas quality real-time fingerprint data; performing coupling degree analysis on the synthesis gas quality real-time fingerprint data and an expected orientation path to obtain an overall deviation characteristic; performing path deviation correction on the actual reaction path of the primary synthesis gas flow to obtain a high-quality synthesis gas product; the method can improve the quality of the synthesis gas.

A kind of zirconium alloy water environment corrosion microscopic mechanism analysis method based on ab initio molecular dynamics, 1, construct the multi-phase interface model of metal substrate model and corrosion medium layer model combination, obtain the size information of simulation box;2, set simulation parameters for multi-phase interface model;3, carry out geometry structure optimization to multi-phase interface model and eliminate local internal stress, then carry out ab initio molecular dynamics simulation, obtain atomic evolution track and corrosion product structure;4, carry out data post-processing and statistical analysis to ab initio molecular dynamics simulation result, obtain corrosion elementary reaction path and calculate reaction energy barrier, the interaction mechanism of corrosion group and surface is analyzed by DFT method.The method can complete accurate zirconium alloy corrosion process dynamic simulation under periodic boundary condition, has higher calculation precision and is more reasonable to the description of interatomic force in system, and can also analyze the interaction mechanism between alloy and corrosion medium from atomic electronic scale.

The invention discloses a method for extracting a chemical reaction path based on a reaction network, and belongs to the technical field of material simulation. According to the method, firstly, the comprehensive weight of the edge is determined through the reaction frequency and the time preference factor, then, a plurality of candidate paths are screened out through the K-shortest path algorithm for follow-up analysis, and then the related paths of the time period interested by researchers are screened out. A bottleneck score and a cumulative transition probability score are determined through a transition state theory, a corresponding score is determined in combination with a time preference factor, and accordingly, paths are scored and key paths are screened out. According to the method, the key path for determining the change of the reaction product can be accurately screened from massive reaction paths, and the problem that a large-scale reaction network is difficult to analyze manually is solved. Through setting of the time preference factor and the time weight, a researcher can focus on analyzing an early-stage or later-stage reaction path according to a demand, and the flexibility and pertinence of path screening are improved.

The application belongs to the technical field of power equipment fault diagnosis, and particularly relates to a diagnostic agent suitable for overheat fault early warning of power oil-filled equipment. R The main body skeleton is in a configuration or S The main body skeleton is in a configuration or 1 R is hydrogen, aryl or alkyl; R 2 R is hydrogen, aryl or alkyl; R 2 R is alkyl. The application has the following beneficial effects: the diagnostic agent can be applied to the field of power equipment fault early warning; the early warning mechanism is based on low-energy barrier response, and early fault warning can be realized; the diagnostic principle is based on atropisomerism effect, the reaction path is clear, and a quantitative analysis model can be easily established; the diagnostic agent has good compatibility with insulating oil, insulating paper and metal materials, and does not affect normal operation of the equipment.

The invention discloses a subcritical / supercritical solvent thermal synthesis nano-silver system and a method thereof, and belongs to the technical field of nano-material synthesis. Through the synergistic effect of the material blending and conveying unit and the morphology control unit, differential preparation of the nano silver powder and the nano silver wires is switched through parallel reactor paths under the subcritical / supercritical condition, and flexible and controllable synthesis of the nano silver morphology is achieved; specifically, the material blending and conveying unit provides differentiated raw material input conditions for preparation of products with different morphologies by independently controlling the proportion and conveying path of materials in two paths, the morphology control unit is internally provided with a first reactor and a second reactor which are connected in parallel, and different reactors are selectively started, so that different morphologies of products with different morphologies are obtained. A reaction path can be switched to be matched with the generation requirement of the nano silver powder or the nano silver wire; the input end of the mixer and the input end of the quench cooler receive two paths of materials from the material blending and conveying unit correspondingly, and therefore nucleation and growth of nano-silver are accurately controlled.

The invention relates to the technical field of denitration, and discloses an HSR dry powder denitration agent preparation technology regulation and control method and system.The system comprises a raw material data processing module, a dynamic proportion regulation and control module, a reaction optimization module, a proportion optimization engine module, a self-adaptive forming module and a quality feedback module; by establishing a real-time acquisition mechanism of raw material parameters and environmental data and pre-processing analysis based on multi-source data fusion, fluctuation of active components of raw materials and change of a reaction environment can be dynamically sensed, adaptability of processing of different batches of raw materials is ensured, and meanwhile, real-time acquired data is compared with a reaction kinetic model, so that the real-time acquisition result is obtained. The problems of raw material humidity deviation and temperature gradient abnormity can be accurately identified, the stability of the preparation technology is ensured, the parameter deviation in the reaction process is further reduced, and when parameter abnormity is detected, the deviation in the technological process can be automatically corrected, and it is ensured that a reaction path is consistent with expectation.

The invention discloses a catalyst selectivity descriptor analysis method and device based on average force potential, and relates to the technical field of catalyst performance prediction.The method comprises the steps that according to a catalytic reaction research target and literature, a catalyst molecular structure, selectivity determination steps and actual operation conditions are determined; obtaining an initial structure of a catalyst-substrate complex through conformation search; selecting reaction coordinates based on the chemical reaction characteristics of the set chemical reaction steps; based on the initial structure, determining state values of the reaction coordinates in the initial and final states of the reaction; calculating to obtain an average force potential through an umbrella-shaped sampling strategy and a multi-histogram strategy; extracting a reactant potential well position, potential well energy and a product potential well position from the average force potential, and determining a reaction path connecting the two potential wells; energy barrier differences are obtained through calculation; and based on the energy barrier difference, a catalyst selectivity prediction model is constructed according to the Kramers theory. Accurate prediction of the catalyst selectivity can be realized, and the research and development cost is reduced.

The application relates to the field of environmental science and technology, and discloses a fine-source analysis method for atmospheric pollutants combining computational chemistry and isotopes, which comprises the following steps: constructing an isotopic data set, simulating a target pollutant molecular configuration, constructing an isotopic fractionation paradigm equation, correcting local isotopic fractionation, tracing the generation mechanism of a target pollutant in a typical region, and optimizing source analysis of the target pollutant in the typical region. In this way, based on computational chemistry, the density functional theory and the U-B-GM model are coupled, the isotopic fractionation paradigm equation is constructed for a preset reaction path, the specific isotopic fractionation value or fractionation coefficient is accurately simulated in combination with atmospheric environmental parameters during observation, and a local isotopic fractionation correction scheme is established accordingly; the correction scheme is oriented towards fine-source analysis, and can accurately identify the generation mechanism and pollution sources. In this way, the uncertainty of source analysis can be effectively reduced, and fine tracing of the sources of atmospheric pollutants can be realized.

The application discloses a kind of by density functional theory reveals the calculation method of micro-mechanism and selectivity source of palladium catalysis olefin amine 1,2-diarylation reaction, belong to the intersection technical field of organic synthesis and computational chemistry. Including constructing molecular structure;The configuration optimization and calculation are carried out to molecular structure, obtain thermodynamic data;The geometric configuration of intermediate and transition state in each step is calculated, the change of gibbs free energy is obtained, the connection relationship of transition state and corresponding reactant, product is determined;According to thermodynamic data and connection relationship, reaction path diagram is drawn, and reaction mechanism is determined;According to reaction mechanism, the step of determining the selectivity of reaction region, enantioselectivity and chemical selectivity is determined, and selectivity control strategy is analyzed and output. By simulation, the key intermediate and transition state structure of each element step of reaction is determined, the reaction energy barrier of each element step is quantified, the transition state action mechanism determining the selectivity of reaction region, enantioselectivity and chemical selectivity is analyzed in depth, to provide theoretical guidance for the design of high-efficiency catalyst and the optimization of reaction condition.

The invention provides a Raman characterization method based on targeted modification of SHINERS and co-pool synchronous monitoring of heterogeneous Fenton-like reaction, and belongs to the technical field of cross of spectral analysis and environmental catalysis. Aiming at the defects of poor sample preparation stability, large measurement system error and only qualitative data analysis in the prior art, through innovative fusion of a targeted stable sample preparation technology and a dual-electrode common-pool synchronous monitoring system, a time-resolved in-situ Raman spectrum and a targeted modified shell layer isolated nanoparticle enhanced Raman spectrum are combined for use; dynamic in-situ characterization of transient intermediates, active species and reaction paths on the surface of the catalyst in a heterogeneous Fenton-like reaction system is realized. The method can adapt to various catalysts and oxidants, qualitative characterization and process detection of heterogeneous reaction are achieved, breakthrough technical support is provided for analysis of a Fenton-like reaction mechanism, and the problems that a traditional sample preparation and measurement method is poor in universality and insufficient in uniqueness are solved.

The present invention provides a hydrodynamic-cavitation-based liquid-liquid reactor and a method thereof, and an apparatus. The reactor comprises a chamber A and a chamber B, wherein the chamber A is configured to convey a first fluid so as to make same rotatably enter a cavitation reaction unit in a central region; the chamber B is configured to convey a second fluid so as to make same rotatably enter the cavitation reaction unit to mix with the first fluid; and an axially adjustable flow guide member is provided in the central region to assist with drainage. The present invention achieves high-efficiency mass transfer of multiphase fluids in a controllable cavitation field by means of an innovative dual-tangential reverse feeding structure, adjustable flow guidance and Venturi coupling design, forming reaction intensification through swirling flow impingement, mixing and cavitation collapse; moreover, intelligent regulation and control of a reaction path is achieved by means of the micro-injection of gas and flow field adjustment, thus significantly improving the reaction rate, selectivity and energy efficiency ratio. Thus, the present invention has good engineering adaptability and prospects for large-scale application.

The invention relates to the technical field of olefin polymerization, in particular to a preparation method and a preparation system of an olefin polymer. The preparation method comprises the following steps: adding reaction raw materials into a series-connected segmented reaction system to carry out polymerization reaction, controlling part of reaction liquid in each reaction zone to carry out circular reaction, controlling the cycle ratio and the reaction path length of each reaction zone on the basis of continuous reaction, and controlling the temperature difference of different reaction zones, thereby obtaining the high-purity and high-purity product. The raw material composition, temperature distribution and reaction degree of each section of reaction zone can be regulated and controlled, the structure of the product is effectively controlled, the use of the solvent is reduced, the solid content of the product is improved, and the energy consumption caused by the solvent is reduced. Therefore, high-efficiency production and structure control of the olefin polymer can be realized without performing differential control on raw materials in each section of reaction zone, and the method is simple in process, low in energy consumption and suitable for large-scale industrial production.

The invention discloses a core-shell type MFI molecular sieve as well as a preparation method and application thereof, and belongs to the technical field of molecular sieve catalysts. The core-shell type MFI molecular sieve comprises a nuclear phase and a shell layer coating the surface of the nuclear phase, the nuclear phase is metal-loaded Sne-Silicalite-1, the shell layer is HZSM-5, and the Sne-Silicalite-1 is a molecular sieve with a large number of defect anchoring sites formed after boron removal of a borosilicate MFI molecular sieve B-Silicalite-1. Functional boundaries of the core-shell type MFI molecular sieve are obviously distinguished and orderly joined, and the core-shell type MFI molecular sieve has gradient acid sites and can inhibit migration and agglomeration of internal metals, so that internal weak acid sites and external strong acid sites respectively catalyze different reactions on a reaction path, the reaction process is connected in series, and aromatization reaction is promoted.

The application discloses an MTO reaction process simulation system based on molecular modeling and optimization technology, and relates to the technical field of molecular modeling and digital twinning.The system firstly carries out molecular digitization on raw materials and products in the MTO reaction process, constructs an MTO reaction network, and performs mass balance and heat balance based on reaction path data output by the MTO reaction network, then iteratively optimizes and constructs a reactor model and a regenerator model of an MTO fluidized bed, and finally generates a dynamic simulation scene of MTO catalyst deactivation and regeneration cooperation in a digital twinning environment according to the molecular reaction path data output by the MTO reaction network and the constructed reactor model and regenerator model, and performs regeneration efficiency verification and optimization, so that molecular cascade dynamic simulation and regeneration efficiency precise regulation under the cooperative working condition of the reactor and the regenerator are realized, and the digitalization replication, dynamic optimization and precise prediction of the whole MTO reaction process are realized.

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.

The invention relates to the technical field of 7-methylisatin synthesis, in particular to a 7-methylisatin synthesis method, which comprises the following steps of: 1, data collection and model rehearsal; step 2, activation and pretreatment of the raw materials: a, diazotization reaction; b, carrying out a Sandmeyer reaction; c, carrying out Friedel-Crafts cyclization reaction; step 4, product purification treatment; 5, resource recycling of the waste materials; the system breaks through the limitation of a traditional experience-dependent process, a prediction-optimization-regulation intelligent closed loop is formed through deep fusion of a machine learning model and real-time process control, the system not only can accurately simulate a complex reaction path and globally optimize parameters, but also can dynamically adjust the production process according to online monitoring feedback, and the production efficiency is improved. Therefore, the self-adaptive optimization of the process is fundamentally realized, and the product yield and the excellent stability between batches are remarkably improved.

The application discloses a kind of dynamics calculation method, dynamics calculation model and application of lime nitrogen method process preparation cyanamide, the dynamics calculation method includes the following steps: step 1, construct reaction system molecular initial model;Step 2, structure optimization and vibration analysis are carried out to molecular initial model;Step 3, transition state search is carried out to reaction path;Step 4, the free energy of solute molecule in aqueous solution environment is calculated;Step 5, reaction kinetics and thermodynamic parameter calculation.The dynamics calculation model of lime nitrogen method process preparation cyanamide of the application reveals the microcosmic reaction mechanism of lime nitrogen method process, obtains Arrhenius kinetics equation, and reaction activation energy, pre-exponential factor and other key kinetic parameters, chemical reaction information such as intermediate, transition state that cyanamide generates experiences, forms theoretical support for the reaction process optimization improvement of lime nitrogen method, provides process parameter design basis for the optimization of equipment and plant scale system optimization.

The invention discloses an MTO reaction process simulation system based on a molecular modeling and optimization technology, and relates to the technical field of molecular modeling and digital twinning. The system constructs an MTO reaction network through molecular digitalization of raw materials and products in the MTO reaction process, performs mass balance and heat balance based on reaction path data output by the MTO reaction network, and then iteratively optimizes and constructs a reactor model and a regenerator model of an MTO fluidized bed. Meanwhile, according to molecular reaction path data output by the MTO reaction network and the constructed reactor model and regenerator model, a dynamic simulation scene with MTO catalyst deactivation and regeneration collaboration is finally generated in a digital twin environment, and regeneration efficiency verification optimization is carried out; molecular-level linkage simulation and regeneration efficiency precise regulation and control under the cooperative working condition of the reactor and the regenerator are achieved, and then digital replication, dynamic optimization and precise prediction of the whole MTO reaction process are achieved.

The present invention predicts a prescribed physical property in the reaction path of a multimolecular reaction. This prediction device comprises: an acquisition unit that acquires a trained model trained using a data set including, in a multimolecular reaction in which a formation system including two or more types of formation molecules is formed from a reaction system including two or more types of reaction molecules, the reaction system, the formation system, intermediate structures of the reaction molecules generated in the process of forming the formation molecules from the reaction molecules by the multimolecular reaction, and a prescribed physical property of at least one of the reaction system and the formation system; and a prediction unit that predicts the physical property using the trained model.

The invention provides an analytical method suitable for a mechanism of generating free radicals through oxidation reduction and initiated polymerization thereof, in-situ attenuated total reflection infrared spectrum equipment is adopted in a linkage manner, and is used for tracking molecular vibration characteristic peak dynamic changes of reactants, intermediates and products in the reaction process and optimizing an in-situ electron paramagnetic resonance spectrum monitoring system, so that the system can be used for analyzing the free radicals in the reaction process. The method is used for identifying the variety of free radicals generated in the reaction process and the change rule of the strength of the free radicals along with time in real time, analyzing the redox reaction path based on infrared spectrum data and free radical data, and is particularly suitable for dynamically monitoring and analyzing the free radicals generated by redox so as to analyze the mechanism of generating the free radicals by redox.

The invention discloses a numerical calculation method and system considering flame curvature for hydrogen-ammonia mixed combustion, and belongs to the field of energy and combustion engineering. Aiming at the problem that a traditional model is difficult to capture a strong curvature effect, the method comprises the following steps: constructing a composite space flame model (CSM), explicitly introducing a curvature parameter in a progress variable space and solving a self-contained equation; forming a table look-up database in combination with a one-dimensional free propagation flame (FPP) database; generating a verification data set by adopting direct numerical simulation (DNS) and carrying out NOx reaction path analysis; mapping the database to a four-dimensional parameter space of a mixing score, a reaction process variable, a normalized enthalpy and a hydrogen free radical; field variables are output through table look-up and compared with DNS data for verification, the method creatively adopts hydrogen free radicals to represent the curvature effect, and the prediction precision of the unstable combustion mode of the hydrogen-ammonia mixed flame and pollutant generation is remarkably improved.

This invention discloses a numerical calculation method and system for hydrogen-ammonia co-combustion considering flame curvature, belonging to the field of energy and combustion engineering. Addressing the problem that traditional models struggle to capture strong curvature effects, this method constructs a Composite Space Flame Model (CSM), explicitly introduces curvature parameters into the progress variable space, and solves self-contained equations; it combines a one-dimensional free-propagating flame (FPP) database to form a lookup table database; and it uses direct numerical simulation (DNS) to generate a validation dataset and performs NO... x Reaction path analysis; mapping the database to a four-dimensional parameter space of mixing fraction, reaction process variables, normalized enthalpy, and hydrogen radicals; outputting field variables by table lookup and comparing with DNS data for verification; this method innovatively uses hydrogen radicals to characterize curvature effect, significantly improving the prediction accuracy of unstable combustion modes and pollutant generation in hydrogen-ammonia blended flames.

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.

The invention relates to a C-Cu-N double-metal bridging metal organic chain prepared by utilizing graded dehydrogenation reaction and a preparation method of the C-Cu-N double-metal bridging metal organic chain, and belongs to the technical field of nano materials. According to the preparation method, a copper single crystal is selected as a substrate, amino-containing precursor molecules are evaporated and deposited on the copper single crystal substrate to obtain a molecular monomer structure deposited on the substrate, graded dehydrogenation reaction is achieved by accurately controlling the annealing temperature, activation of an N-H bond and activation of a C-H bond are induced in sequence, and the copper single crystal is obtained. And finally, a one-dimensional metal organic chain with a C-Cu-N bimetal bridging structure is formed. The method has the advantages of controllable reaction path, definite structure, accurate number of bridging atoms and the like, and has important application value in the fields of monomolecular devices and catalysis.

The present application belongs to the technical field of electrocatalytic materials, and particularly relates to a method for screening high-selectivity iron-nitrogen-carbon electrocatalysts for NO3RR based on a curved structure. The method aims to solve the technical problem of low selectivity of ammonia, the target product, in the nitrate reduction process of existing iron-nitrogen-carbon electrocatalysts due to competing side reactions. The method comprises the following steps: firstly, constructing a planar iron-nitrogen-carbon structure model and a series of tubular iron-nitrogen-carbon structure models with different curvatures; secondly, calculating the adsorption energies of nitrogen atoms and oxygen atoms for the planar and tubular structure models, respectively, and selecting a target tubular iron-nitrogen-carbon structure model based on the adsorption energy data; thirdly, calculating the reaction Gibbs free energies of the planar model and the target tubular model for reducing nitrate to various nitrogen-containing products; and finally, drawing a reaction path free energy diagram at zero potential based on the reaction Gibbs free energies, and analyzing the specific influence of the curved structure on the selectivity of the iron-nitrogen-carbon electrocatalytic nitrate reduction reaction, thereby guiding subsequent experimental research.

The application provides a method for analyzing a redox-generated free radical mechanism and initiation polymerization, which is suitable for tracking dynamic changes of molecular vibration characteristic peaks of reactants, intermediates and products in a reaction process by using an in-situ attenuated total reflection infrared spectrum device, and optimizing an in-situ electron paramagnetic resonance spectrum monitoring system for identifying types of free radicals generated in the reaction process and variation rules of intensities of the free radicals with time in real time, and analyzing a redox reaction path based on infrared spectrum data and free radical data, and is especially suitable for dynamically monitoring and analyzing the redox-generated free radicals to analyze the redox-generated free radical mechanism.

The present application relates to the field of motor vehicle exhaust aftertreatment technology, and discloses a three-way catalyst conversion efficiency online detection method based on infrared spectrum analysis. The method comprises continuously acquiring and fusing infrared spectrum and working condition data by establishing a data channel, constructing a spectrum characteristic domain representing the intrinsic state of the catalyst, and mapping real-time data into a sequence of feature vectors. By analyzing the sequence changes, the state of the active sites on the catalyst surface is estimated, and then the real-time activity of each chemical reaction path is deduced. Based on the path activity, the pollutant conversion amount is allocated, the contribution of each path is calculated, and the instantaneous conversion efficiency is evaluated by summarizing. Finally, the activity decay trajectory is drawn and the diagnostic instruction is triggered. This technology realizes the transition from macroscopic efficiency monitoring to microscopic reaction path analysis, can accurately locate the root cause of efficiency decline and realize early warning.