99 results about "Reaction path" patented technology

The application provides a simplified modeling method, device and computer program product of a complex mixed fuel combustion reaction kinetics model. The simplified modeling method comprises the following steps: model coupling, one-time simplification of the model by using an error transmission-based directed relationship diagram method and a species sensitivity analysis method, optimization of the one-time simplified model by taking the optimal pre-exponential factor, temperature index and activation energy of the three-parameter modified Arrhenius equation as optimization objects, and re-simplification of the optimized model. The application adopts a method for directly simplifying a complex model, does not need to artificially disassemble and construct the model, does not need to perform in-depth reaction path analysis, does not need to perform program writing, is suitable for combustion simulation engineering practitioners without a combustion reaction kinetics research foundation, is used to quickly produce a fuel mechanism model, and is reasonably verified.

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 discloses a monatomic electrocatalyst of a metal polyphenol network as well as a preparation method and application of the monatomic electrocatalyst. The preparation method comprises the following steps: adding an alkaline solution of Pluronic F127; polyphenol and formaldehyde are added for a cross-linking reaction; dropwise adding a metal salt solution, stirring and mixing, carrying out a hydrothermal reaction, carrying out centrifugal separation to obtain a precipitate, and washing and drying to obtain the monatomic catalyst. According to the method, polyphenol containing a large number of hydroxyl groups is taken as a ligand, coordination with metal ions is realized through formaldehyde-assisted crosslinking, a reaction path is precisely regulated and controlled through hydrogen bond engineering, a CO2 reduction reaction path is changed from a traditional * CO path to a low-energy barrier formyl path, C-C chemical coupling and hydrogen evolution / deuterium evolution side reaction are synchronously inhibited, and the reaction efficiency is improved. The selectivity of methane or deuterated methane is obviously improved, the operation stability for ultra-long time is realized, and an effective solution is provided for synthesis of methane and deuterated methane with high additional value.

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 present application relates to a kind of methods for controlling light-driven CO2 reduction reaction path using plasma effect and its application, belong to photocatalysis technical field.The present application is based on in-depth study plasma effect on reaction path regulation field, first propose to use plasma effect control light-driven CO2 reduction reaction path method, can change product selectivity, realize the effect of product CO selectivity greatly increase.Inventor also provides a kind of plasma effect characterization method, can first realize plasma to the quantitative characterization of reaction molecule polarization degree.The present application has the following advantages and beneficial effects:1) the catalyst Ag / Co2V2O7 prepared by the present application has simple process, high repeatability, and can realize large-scale production.In the test of light-driven carbon dioxide hydrogenation, it shows superior activity and 100% selectivity to CO, realizes the regulation of plasma effect on reaction path.2) the present application also provides a kind of plasma effect characterization method, can first realize plasma to the quantitative characterization of reaction molecule polarization degree.

The utility model relates to the technical field of chemical equipment, in particular to a microreactor. The micro-reactor provided by the utility model comprises a plurality of layers of micro-reaction devices, the top layer of micro-reaction device is provided with a feed port, the bottom layer of micro-reaction device is provided with a discharge port, a reaction passage is connected between the feed port and the discharge port, and the reaction passage in each layer of micro-reaction device comprises a plurality of sections of ditch type reaction paths and an internal connection path; the reaction channel further comprises a detachable external connection section, the detachable external connection section is arranged between two adjacent layers of micro-reaction devices and is used for communicating the two adjacent layers of micro-reaction devices, and the number of layers of the micro-reaction devices is increased or decreased through connection and disconnection of the detachable external connection section; by arranging the multiple layers of micro-reaction devices which can be freely detached and connected and increasing or decreasing the number of the layers of the micro-reaction devices, the length of a reaction channel is controllable, so that the actual requirements of different chemical reactions are ensured, the reaction efficiency is improved, and the reaction time is controlled.

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 invention discloses a park scale air quality mode chemical mechanism improvement method for improving ozone simulation capability, and belongs to the technical field of ozone pollution treatment. The method comprises the following steps: by introducing a VOCs related reaction path, enriching a kinetic equation of ozone generation, so that the model can describe a more complex atmospheric chemical process. Theoretically, the reaction items of the model are more comprehensive, and the ozone simulation requirements under different pollution scenes can be met. Through introduction of VOCs, key links in a NOx-O3 reaction chain can be supplemented, and the adaptability and predictive ability of the model to the actual atmospheric environment are improved. And the model structure is improved, so that the simulation result has a more scientific basis. Due to the fact that emission characteristics of VOCs in different regions and time periods are greatly different, the applicability of a traditional model is limited. According to the model, the reaction rate can be dynamically adjusted according to the actual emission condition of VOCs, and the model is suitable for various atmospheric environments and has a wider application prospect.

The application discloses a reaction force field simulation result post-processing method for generating a reaction network and application, and relates to the technical field of post-processing of chemical simulation. The method determines molecules and reaction paths based on reaction force field simulation results of target chemical reactions, takes the molecules as molecular nodes, takes the reaction paths as path nodes, generates a directed graph based on the connection relationship between the molecules and the reaction paths, divides nodes with the same layer in the directed graph into the same layer, numbers each node in each layer respectively, arranges the nodes in each layer in the same way, arranges adjacent layers in an adjacent manner, arranges the nodes in each layer in the order of the initial numbers, displays the final numbers of each node, connects the nodes of adjacent two layers, and obtains the reaction network of the target chemical reaction, so that the reactions contained in the simulation system are presented in a more detailed and concise manner, the reactions are easy to analyze and understand, and the reaction path research of the chemical reactions is facilitated.

The invention relates to the technical field of organic dust explosion suppression simulation, and provides an organic dust explosion suppression dynamics test analysis method based on a reaction force field, which is based on a representation experiment, a reaction force field molecular dynamics simulation technology and a data post-processing analysis method. Systematically carrying out modeling and quantitative research on microscopic reaction behaviors in the organic dust explosion / explosion suppression process; according to the invention, the explosion evolution process of the organic dust and the microscopic explosion suppression mechanism of the explosion suppressant on the organic dust can be accurately simulated and quantitatively analyzed from the molecular scale; compared with a traditional macroscopic experiment means, the method has the advantages of being low in simulation cost, wide in application range and high in species decomposition tracking precision, and is particularly suitable for analysis of a reaction path of key intermediate products and free radicals in a complex dust system.

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 invention discloses a surface water characteristic soluble organic matter molecule and reaction identification method and device, and relates to the field of environmental monitoring, the method comprises the following steps: collecting a surface water body sample of a target area, and carrying out solid phase extraction to obtain a soluble organic matter sample; carrying out determination and mass spectrometry on the dissolved organic matter sample by adopting a Fourier transform ion cyclotron resonance mass spectrometer to obtain a dissolved organic matter molecular formula of the target area; spearman correlation analysis is carried out on the key hydrological parameters and the molecular formula of the soluble organic matter of the target area to obtain characteristic soluble organic matter molecules under the influence of the key hydrological parameters; and analyzing the chemical reaction between the characteristic dissolvable organic matter molecules to obtain the chemical reaction path of the characteristic dissolvable organic matter molecules under the influence of the key hydrological parameters. According to the method, quantitative analysis of the molecular formula and the reaction path of the characteristic soluble organic matter is realized, and the influence of the key hydrological parameters on the specific soluble organic matter molecules and the chemical reaction can be identified.

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 relates to the field of organic synthesis, in particular to an efficient preparation method based on o-veratraldehyde, which comprises the steps of selecting a specific raw material system, optimizing a step-by-step reaction path, regulating and controlling reaction conditions, performing cooperative reaction control, analyzing key factors for impurity generation, adjusting and optimizing the path, performing modular process design and realizing efficient preparation. The reaction selectivity is improved through the combination of the bifunctional aromatic compound and the controllable oxidizing agent, the process stability is enhanced through a step-by-step path and cooperative control, the efficiency is improved through modular design, and the environmental burden is reduced. The problems that in existing preparation, reaction conditions are difficult to control, the process is complex, and the environmental protection performance is insufficient are solved, and outstanding creativity and practicability are achieved.

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.