127 results about "Reaction path" patented technology

The invention relates to an inverse synthesis route planning method and system based on a multi-modal large model, and belongs to the technical field of chemical synthesis and artificial intelligence crossing. The method comprises the following specific steps: firstly, extracting three-dimensional molecular structure characteristics of a target product through a molecular encoder, and aligning the three-dimensional molecular structure characteristics with text modals of molecules; secondly, reasoning a possible reaction mechanism and a reaction type, and reducing an inverse synthesis search space; secondly, splitting a target product into reasonable synthesis subunits through structured marking and vocabulary expansion, data-driven atomic assignment learning and reaction center recognition and activity prediction; finally, SMILES representations and reaction paths of the reactants are generated. According to the method, the accuracy and interpretability of inverse synthesis path planning can be improved, and a new technical means is provided for automation and intellectualization in the fields of new drug development, material design and the like.

The invention relates to the technical field of biomass energy conversion, in particular to a gradient catalytic biomass tar cracking reactor and a control method thereof.The gradient catalytic biomass tar cracking reactor comprises a multilevel component characterization module, a functional group reaction activity evaluation module, a multi-scale reaction network coupling module, an oxygen content gradient regulation module, a self-adaptive product directional regulation module and the like; the system is used for finely representing tar components, improving complicated composition understanding and processing capability, calculating a functional group reaction activity index, constructing a three-level reaction network, optimizing reaction path selectivity, and generating an oxygen content gradient index and a catalyst distribution scheme, so that gradient reduction of oxygen content and oriented conversion of products in a reactor are realized; the multi-section fixed bed reactor is designed, different catalysts are filled in each reaction area, the reaction requirements are met, the system intelligently regulates and controls reaction operation parameters, the biomass tar cracking efficiency and the product directionality are remarkably improved, and innovation and breakthrough are brought to the technical field of biomass energy conversion.

The invention discloses a chemical reaction path reasoning method and device, related equipment and a program product, and relates to the technical field of artificial intelligence. The chemical knowledge graph is obtained based on priori knowledge arrangement in the chemical field. A chemical knowledge graph is combined with a large model reasoning mechanism, and the knowledge retrieval and logic constraint capability of a large model is enhanced through explicit structured graph knowledge. The method comprises the following steps: performing entity extraction on question data, performing path retrieval in a knowledge graph by utilizing an extracted entity to obtain a knowledge sub-graph related to the question data, performing feature extraction and fusion on the knowledge sub-graph and the question data, and sending a fused feature into a large model for processing to obtain an answer output by the large model. A knowledge graph constraint large model is used for selecting a known and logic self-consistent path in the reasoning process, so that the original free generation based on probability sampling of the large model is replaced, and the reaction rationality and logic certainty of each step are improved.

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 discloses a biomass pyrolytic reaction network prediction method based on a graph theory and quantum chemistry, which comprises the following steps: analyzing the molecular structure of a biomass initial reactant, abstracting the molecular structure into a directed graph molecular model, marking a potential conversion path after molecular mechanics optimization, generating a unique identifier by using an atom numbering rule and a Hash algorithm, and predicting the biomass pyrolytic reaction network. Functional groups are extracted and packaged into sub-graph modules, chemical bond parameters are obtained in combination with quantum chemistry calculation and are converted into fracture probabilities, basic reaction building blocks are predefined to traverse and mark breakable bonds, fragments are recombined and then de-weighted through Hash, and then reaction activation energy weights are given to side chemical bond fracture reactions; an energy optimal path is screened by means of a priority queue search algorithm, accurate analysis of a chemical bond fracture path and intermediate product conversion in the biomass pyrolysis reaction network is finally achieved, reaction path and product distribution are efficiently predicted, and the calculation efficiency and precision of a complex system are balanced.

The invention relates to a fault diagnosis method and system for chemical process operation. The system comprises a space-time distribution matrix generation module, a collaborative anomaly detection module, a dynamic incidence matrix and network mapping module, an anomaly propagation path identification module and a root cause repair measure module. According to the scheme, a dynamic and intelligent fault diagnosis system is constructed, and the stability and the fault processing efficiency of the chemical process are remarkably improved. According to the method, on the basis of a space-time distribution matrix, reaction path data and multiphase flow data are uniformly mapped, dynamic fusion of variables in time and space is achieved, and the running state in the reactor is comprehensively reflected. Precise identification is realized through collaborative anomaly and isolated anomaly classification analysis, and the source and the property of the anomaly are locked in combination with space-time matching of reaction path data and multiphase flow data. Through tracking of a propagation path and an abnormal node sequence, an abnormal evolution process is clearly displayed, and a foundation is laid for formulating effective repair measures.

The invention discloses an electro-Fenton cathode and a preparation method and application thereof. The electro-Fenton cathode comprises a substrate electrode and a ligand-iron oxide interface loaded on the surface of the substrate electrode. According to the method, a ligand-iron oxide interface is constructed by a method of simply adding a low-dose complex, so that the problem that Fe circulation is blocked in a Fenton reaction under a neutral / alkaline condition is solved, and high-added-value oxidation of glycerol is simply and conveniently realized through effective electro-Fenton production of OH and keeping of medium concentration of strong oxidation free radicals; the two bottlenecks of'uncontrollable free radicals' and'easy inactivation of the Fe catalyst 'in the electro-Fenton technology are broken through, and accurate regulation and control of a reaction path are realized through coordination engineering.

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 present invention relates to an inverse synthesis route planning method and system based on a multimodal large model, belonging to the cross - technical field of chemical synthesis and artificial intelligence. The specific steps of this method are as follows: First, extract the three - dimensional molecular structure features of the target product through a molecular encoder and align them with the text modality of the molecule; Second, infer possible reaction mechanisms and reaction types to narrow the inverse synthesis search space; Then, split the target product into reasonable synthon units through structured tagging and vocabulary expansion, data - driven atom assignment learning, and reaction center identification and activity prediction; Finally, generate the SMILES representation of the reactants and the reaction path. The present invention can improve the accuracy and interpretability of inverse synthesis path planning, providing new technical means for the automation and intelligence in fields such as new drug development and material design.

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 invention belongs to the technical field of material synthesis, and particularly relates to a method for efficiently preparing a nano material through a photo-assisted hydrothermal / solvothermal method. The photochemical reaction and the hydrothermal / solvothermal reaction are combined, illumination is introduced in the hydrothermal / solvothermal reaction process, reactants are selectively excited through illumination to enter an excited state, and the reaction progress is accelerated along a specific reaction path. Compared with the prior art, the innovative combination of the invention not only overcomes the defect that the traditional hydrothermal / solvothermal method needs long-time high-temperature treatment and the like, but also obviously improves the reaction efficiency and precision, the product is uniform in morphology and size and high in quality, and meanwhile, the stability of the product as a catalyst is improved; the method realizes efficient material synthesis and accurate reaction control, has a wide application prospect, and particularly has a better prospect in the fields of photocatalysis or energy storage and the like.

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 invention provides a method for precisely converting coal tar into high-cetane-number alkane through hydrogenation, which comprises the following steps: obtaining reaction data in a preliminary process condition range, if the hydrogenation depth exceeds a preset threshold value, adjusting a temperature control parameter to reduce the decyclization degree, and obtaining stable n-alkane generation efficiency through iterative calculation; according to the adjusted reaction path scheme, a hydrogenation process is operated in an actual reactor, a cetane number fluctuation range is extracted from real-time monitoring data, and whether process conditions and catalyst gradation adaptability meet target requirements or not is judged; if the fluctuation range of the cetane number exceeds a preset threshold value, analyzing the interaction influence of temperature control and pressure regulation through regression, and optimizing process conditions by adopting a gradient descent algorithm to obtain a final process parameter combination; long-term operation data of an accurate conversion result is obtained, the stability of catalyst grading and process conditions is analyzed through a machine learning algorithm, the dynamic adjustment requirement of a reaction path is judged, and a self-adaptive hydrogenation optimization model is obtained.