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52 results about "Elementary reaction" patented technology
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An elementary reaction is a chemical reaction in which one or more chemical species react directly to form products in a single reaction step and with a single transition state. In practice, a reaction is assumed to be elementary if no reaction intermediates have been detected or need to be postulated to describe the reaction on a molecular scale. An apparently elementary reaction may be in fact a stepwise reaction, i.e. a complicated sequence of chemical reactions, with reaction intermediates of variable lifetimes.
Preparation method of flibanserin
ActiveCN104926734AThe preparation process is convenientHigh yieldOrganic chemistryOrtho-nitroanilineHalogen
The invention discloses a preparation method of flibanserin. The preparation method uses trifluoromethylbenzene, triamine (2-halogen ethyl) and ortho-nitroaniline which are easy to obtain as raw materials and adopts classical elementary reactions such as cyclization, substitution, reduction and condensation, so that the flibanserin is prepared. The raw materials of the preparation method are easy to obtain, the technology is succinct, the yield is high, the preparation method is economical and environment-friendly, and a new preparation way is provided for the industrial production of the flibanserin.
Owner:SUZHOU LIXIN PHARMA
Monte carlo molecular simulation research method for kinetic process of polymerization reaction
InactiveCN104268405AWith concentration diffusion effectImproved Energy CriterionSpecial data processing applicationsStudy methodsMonomer
The invention relates to a monte carlo molecular simulation research method for the kinetic process of polymerization reaction. The method comprises the step that the polymerization reaction simulation process is divided into two parts, namely, a systemic movement part and a polymerization reaction part; when in the polymerization reaction part, the occurrence probability of triggering, chain growth, chain transfer, chain termination and other elementary reactions are controlled through different reaction probability; when in the systemic movement part, a local-global concentration potential difference which shows the difference of the local concentration and the global concentration of components is introduced to determine the concentration distribution state of each unit component in the system, in order to realize the balanced distributing state of the component unit in the polymerization reaction process; the monte carlo energy criterion for controlling unit particle movement involves a chemical key part and a non-key part. The method is simple and efficient; the problem of non-uniform distribution of the component unit in the simulation system caused by the consumption of an initiator and a monomer under the polymerization reaction can be avoided, and the kinetic process of the experiment system can be really reflected by being compared with the traditional molecular simulation method.
Owner:ANHUI UNIVERSITY
A Method for Predicting Copolymer Sequence Distribution in Radical Copolymerization System by Monte Carlo Simulation
Owner:FUDAN UNIV
Method for identifying MoP catalyst denitrification active sites
InactiveCN103870644ASolve impossible problemsQuick calculationSpecial data processing applicationsElectronic structureDecomposition
The invention relates to a method for identifying MoP catalyst denitrification active sites. The method is characterized in that a periodic DFT (density functional theory) method is utilized for studying the HDN (hydrodenitrogenation) reaction process of nitrogen-containing compounds on MoP surfaces, and efficient MoP catalyst denitrification active sites are identified through studying the adsorption, step-by-step hydrogenation and denitrification reaction mechanisms of the nitrogen-containing compounds on the MoP surfaces, analyzing the thermodynamic and kinetic parameters of an absorption structure and elementary reaction, reaction network and the like, and using methods of energy barrier decomposition, reaction speed and electronic structure analysis and the like. When the method is used for studying the MoP catalyst denitrification active sites, convenience, high speed, accuracy and resource saving are realized.
Owner:CHINA UNIV OF PETROLEUM (EAST CHINA)
La2O3 cluster modified Ni/SiO2 nano composite catalyst and preparation method thereof
InactiveCN109701543AGood anti carbon depositionImprove anti-sintering performanceHydrogenCatalyst activation/preparationMesoporous silicaSilicon dioxide
The invention provides a La2O3 cluster modified Ni / SiO2 nano composite catalyst and a preparation method thereof. The La2O3 cluster modified Ni / SiO2 nano composite catalyst is prepared from mesoporoussilica, nickel nanocrystals and lanthanum oxide, wherein the nickel nanocrystals are loaded on the mesoporous silica, and the lanthanum oxide is attached to the surfaces of the nickel nanocrystals. According to the La2O3 cluster-modified Ni / SiO2 nano composite catalyst, the nickel nanocrystals are taken as an active component and are loaded on the mesoporous silica, and the La2O3 is attached to the surfaces of the nickel nanocrystal for carrying out cluster modification on the surfaces of the nickel nano particles, so that the surface electronic state and the geometric structure of the nickelnano particles are changed, and then the elementary reaction of the nickel nano particles related to carbon deposition is inhibited. In addition, local domain limitation is carried out on the nickelnanocrystals by using the mesoporous silica as a carrier, and transferring and crystal grain growth of the nickel nanocrystal at a high temperature are prevented, so that the La2O3 cluster modified Ni / SiO2 nano composite catalyst has good carbon deposition resistance and sintering resistance, and then the catalyst has excellent catalytic stability in a methane dry reforming reaction.
Owner:WUHAN UNIV OF TECH
Method for screening molybdenum sulfide hydrodesulfurization catalyst
InactiveCN107312566ATo achieve the purpose of targeted modificationSimple calculationSpecial data processing applicationsRefining to eliminate hetero atomsStructure analysisHydrodesulfurization
The invention discloses a method for screening a molybdenum sulfide hydrodesulfurization catalyst. The method is characterized in that the surface HDS (Hydrodesulfurization) process of a MoS2 catalyst is researched on the basis of a DFT (Discrete Fourier Transformation) theoretical calculation system; a regular adsorption, hydrogenation and desulfurization reaction mechanism of sulfur-containing compounds at active sites is formed by researching MoS2 marginal active sites; the properties of the active sites of molybdenum sulfide and the competitive selectivity of an HDS elementary reaction and a product are defined by using geometric structure analysis, thermodynamics, reaction kinetics and thermodynamics, and reaction rate analysis and combining with electronic structure characteristic analysis of molecular frontier orbit, charge population, state density and the like. The method disclosed by the invention has the advantages of convenience, quickness, accuracy and resource conservation, and provides theoretical guidance for screening an efficient molybdenum sulfide catalyst.
Owner:CHINA UNIV OF PETROLEUM (EAST CHINA)
Real-time quantitative prediction method of three-dimensional cellular automaton of reinforced concrete steel bar pitting corrosion
The invention provides a real-time quantitative prediction method of a three-dimensional cellular automaton of reinforced concrete steel bar pitting corrosion. The method comprises the steps that a wavelet energy spectrum algorithm of local pitting corrosion electrochemical noise is established by a rapid wavelet transform method; a three-dimensional cellular automaton model of local pitting corrosion is established based on an elementary reaction of local steel bar pitting corrosion; and the quantitative prediction method of the three-dimensional cellular automaton based on real-time electrochemical noise monitoring information is established by taking a wavelet energy ratio of the electrochemical noise in different scales as a driving force. The established prediction method adopts local corrosion electrochemical noise intrinsic information which can be monitored directly as the driving force of the three-dimensional cellular automaton, so that the corrosion action capacity of an erosion environment and a metal system can be reflected directly and accurately; and in addition, the in-situ, on-line and real-time monitoring information can timely correct a prediction model, so that the prediction accuracy is ensured.
Owner:HARBIN INST OF TECH
Hydrocarbon fuel mechanism simplification method
InactiveCN107273693ASmall sizeMeet the precision requirementsChemoinformaticsComputational theoretical chemistryPropagation of uncertaintyCoupling
The invention discloses a hydrocarbon fuel mechanism simplification method which comprises a step S1 of adopting a direct relation graph method based on error propagation to perform mechanism simplification from the angle of component coupling; a step S2 of adopting a main component analysis method to perform mechanism simplification from the angle of elementary reaction; a step S3 of adopting a linear isomer lumping method to perform mechanism simplification from the angle of component isomers; a step S4 of adopting a sensibility analysis method to correct kinetic parameter values; and performing mechanism simplification from angle of perturbation factors. According to the hydrocarbon fuel mechanism simplification method, on the premise of maintaining small scale dimension of the mechanism, a mechanism computational accuracy effect is ensured, and computer automatic mechanism simplification thought is implemented basically.
Owner:WUHAN UNIV OF SCI & TECH
Monte Carlo Simulation Method of Batch-feeding Process Conditions in Copolymerization
The invention belongs to the technical field of high-polymer polymerization, and in particular relates to a Monte Carlo simulation method of a batch charging process condition in copolymerization. The Monte Carlo simulation method is based on an elementary reaction of copolymerization; rapidly consumed monomers in the stimulation are added into a copolymerization system according to different conditions comprising adding time, adding times and adding quantity; the concentration ratio of two monomers in the reaction process is kept unchanged; the copolymerization combination and sequential distribution of a copolymerization product are obtained through the stimulation method; the influence of the batch charging process condition on the sequential distribution of a copolymer is inspected, so as to obtain a best batch charging process condition, thus leading the sequential distribution of the copolymer in the free radical copolymerization to be more uniform.
Owner:FUDAN UNIV
Method and apparatus for reaction route graphs for reaction mechanism and kinetics modeling
InactiveUS20050251346A1Intuitive evaluationMicrobiological testing/measurementChemical processes analysis/designPower gridCombined use
A method and apparatus for reaction route (RR) network analysis is provided in analogy with electrical networks and is based on the combined use of RR theory, graph theory, and Kirchhoff's laws. The result is a powerful new approach of “RR graphs” that is useful in not only topological representation of complex reactions and mechanisms but, when combined with techniques of electrical network analysis, is able to provide revealing insights into the mechanism as well as the kinetics of the overall reactions involving multiple elementary reaction steps including the effect of topological constraints. Unlike existing graph theory approaches of reaction networks, the present invention approach is suitable for linear as well as non-linear kinetic mechanisms and for single and multiple overall reactions. The methodology has broad applicability including atmospheric networks, metabolic networks, and catalytic reaction mechanisms.
Owner:VOLTA ENERGY
Method for testing activity of methanol fuel cell anode material
InactiveCN103869045ASolve impossible puzzlesEasy to buildMaterial analysisPartial density of statesQuantum chemistry
The invention discloses a method for testing activity of a methanol fuel cell anode material. The method is characterized in that the activity of the cell anode material is tested through special quantum chemistry calculation simulation for improving the accuracy of judging the activity and the efficiency of a cell. The method comprises the following steps: firstly, analyzing an adsorption structure, thermodynamics and kinetics parameters of an elementary reaction, and the like by researching the adsorption of the methanol on the surface of the anode material and three broken bond reaction principles of methanol; and secondly, performing comparative analysis on an energy barrier obtained by using calculation, a PDOS (Partial Density Of States) graph and an electrochemical potential to judge the activity of a catalyst. The activity of the methanol fuel cell anode material is conveniently, rapidly and accurately researched by using the method; resources are saved.
Owner:CHINA UNIV OF PETROLEUM (EAST CHINA)
Method for synthesis of active printing dye from T acid mother liquor wastewater
ActiveCN102796397AImprove solubilityReduce direct effectReactive dyesAmmonium sulfatesSolubilitySustainable production
The invention relates to a method for synthesis of an active printing dye from T acid mother liquor wastewater and belongs to the technical field of chemical engineering. The method realizes synthesis of the active printing dye by condensation, diazotization and coupling elementary reactions. The active printing dye obtained by the method has high dissolvability, low substantivity, strong liftingpower, high quality and a low production cost, can completely satisfy quality and cost requirements from printing and dyeing customers, has a high market promotion value, and further promotes sustainable production of an H acid. The method effectively reduces organic components of T acid mother liquor wastewater and is convenient for standardized discharge of T acid mother liquor wastewater.
Owner:CHUYUAN HIGH NEW TECH GRP
Hydrogen production process
A method for producing hydrogen from water is provided. The hydrogen production process includes splitting water into hydrogen and oxygen, wherein the process includes decomposing sulfuric acid into water, sulfur dioxide and oxygen through a reaction of formula (X1) by using solar thermal energy, wherein at least a part of the elementary reaction of formula (X1-1) is performed using thermal solar energy, and at least a part of the elementary reaction of formula (X1-2) is performed using additional thermal energy other than solar thermal energy, and wherein the heating temperature by the additional thermal energy is higher by 10° C. or more than the heating temperature by the solar thermal energy, and at least a part of the additional thermal energy is generated in a reaction vessel: (X1) H2SO4→H2O+SO2+1 / 2O2, (X1−1) H2SO4→H2O+SO3, and (X1−2) SO3→SO2+1 / 2O2
Owner:TOYOTA JIDOSHA KK
Method for synthesizing 3-(tert-butyl)phenol
ActiveCN105198710ALow costRaw materials are cheap and easy to getOrganic compound preparationAmino compound preparationChlorobenzeneTert butyl phenol
The invention relates to a method for synthesizing 3-(tert-butyl)phenol. The method includes the following steps that 4-tert-butyl-1-chlorobenzene serves as a raw material and is nitrated to obtain 1-chlorine-4-tert-butyl-2-nitrobenzene; the 1-chlorine-4-tert-butyl-2-nitrobenzene is reduced to generate 3-tert-butylaniline; the 3-tert-butylaniline is diazotized and subjected to a hydrolysis reaction, and the 3-(tert-butyl)phenol is obtained. According to the path, the raw material is cheap and easy to get, elementary reaction conditions of the steps are mild, after-treatment is simple, the four-step reaction total yield is high, the 3-(tert-butyl)phenol with the purity higher than 97% can be obtained through distilling, and industrial production prospects are achieved.
Owner:RUDONG ZHONGYI CHEM
A method for simulating/predicting catalytic activity of catalysts in surface catalytic reactions and application thereof
ActiveCN109002681AHigh precisionAvoiding Problems with Solving StabilitySpecial data processing applicationsTarget surfaceComputational chemistry
The invention belongs to the technical field of surface catalytic reactions, and relates to a method for simulating / predicting catalytic activity of catalysts in surface catalytic reactions and application thereof. The method of the invention comprises the following steps: (a) analyzing a target surface catalytic reaction to establish a microkinetic elementary reaction framework; (b) calculating areaction barrier and a reaction enthalpy for each of the established elementary reactions; (c) establishing the correlation between the adsorption energy and the reaction energy barrier and the surface coverage, including (1) the self-influence of adsorption energy and the correlation between adsorption energy and surface coverage, and (2) the correlation between reaction energy barrier and surface coverage, and correcting adsorption energy, Van der Waals force and molecular free influence in the process of establishing the correlation; (d) establishing a self-consistent microkinetic model including the influence of surface coverage, and obtaining the simulation / prediction results of catalyst activity. The invention greatly improves the accuracy of the microkinetic model and realizes highefficiency and accurate prediction of catalyst activity.
Owner:胡培君
Method for determining fuel property and device for determining fuel property
ActiveCN102695953ADetermining physical propertiesChemical analysis using combustionMaterial heat developmentCombustionChemical reaction
Disclosed is a method for determining fuel property comprising: a reaction mechanism analysis step (S1) in which elementary reactions constituting chemical reactions among a plurality of initial substances including the components of a fuel are analyzed to acquire data on the elementary reactions of the fuel; and an octane number determination step (S2) in which a simulation is conducted on the basis of the elementary reactions of the fuel to thereby calculate the combustion characteristics of the fuel and determine the octane number of the fuel on the basis of the combustion characteristics thereof.
Owner:TOHOKU UNIV +1
Method for calculating element reaction kinetics based on mass spectrum ion flow characteristics
PendingCN110530963AMaterial analysis by electric/magnetic meansMaterial thermal analysisAcquired characteristicMass ratio
Owner:XI'AN UNIVERSITY OF ARCHITECTURE AND TECHNOLOGY +1
Method for preparing sunitinib
The invention relates to a method for preparing sunitinib. The method comprises the steps of dissolving 5-fluoro-1,3-indoline-2-ketone and N-(2-diethylin ethyl)-2,4-dimethyl-5-formyl group-1H-pyrrole-3-formamide into methylbenzene, then carrying out backflow reaction for 2.5-3.5 hours with piperidine as a catalyst, cooling to room temperature, carrying out suction filtering, and washing and drying filter cakes obtained by suction filtration through petroleum ether, so as to obtain the sunitinib, wherein the N-(2-diethylin ethyl)-2,4-dimethyl-5-formyl group-1H-pyrrole-3-formamide is prepared through hot melting and decarboxylation of 3,5-dimethyl-1H-pyrrole-4-carbethoxy-2-carboxylic acid, Vilsmeier-Haack formylation, hydrolysis reaction and amidation. According to the method, an intermediate of the sunitinib is prepared and synthesized through a solvent-free method, so that the overall yield of the sunitinib is greatly increased; in addition, the technology for elementary reaction is optimized; furthermore, the raw materials are easy to obtain, and by optimizing all reaction steps in the synthetic process, the elementary reaction yield of each step is increased, the total yield of the sunitinib is increased, and thus the synthetic cost of the sunitinib is lowered.
Owner:XI AN JIAOTONG UNIV
Method for constructing dynamic metabolic network based on topological structure of elementary reactions
ActiveCN108021787AAccurate quantitative descriptionEasy to automateSystems biologySpecial data processing applicationsRate equationReaction rate
The invention discloses a constructing method for a dynamic metabolic network. The method comprises the steps that (a), for the dynamic metabolic network to be constructed, all isolated reactions andregulation reactions are found out, the number of redundant elementary reaction rate constants in each isolated reaction is determined; (b), Michaelis Menten kinetic parameters of all the isolated reactions and the regulation reactions are obtained from in vitro experiments or from existing enzymology databases; (c / d), for each isolated reaction and regulation reaction, absolute values and / or relative values of all the other basic reaction rate constants are calculated; (e) by steps (c) and (d), the rate constants of the elementary reactions are obtained, by computers, a dynamic metabolic network of an elementary reaction topological structure is constructed. The method does not need to deduce the analytical formulas of the Michaelis Menten kinetic rate equations one by one, under the premise of the thermodynamic equilibrium constants, the method is easy to obtain the elementary reaction rate constants involved in the regulation reactions, and suitable for constructing a large-scalemetabolic network by computers.
Owner:EAST CHINA UNIV OF SCI & TECH
Two-step reaction model calculation method for fuel detonation combustion
ActiveCN112562793AThe characteristic parameters are consistentSimulation is accurateChemical processes analysis/designDesign optimisation/simulationCombustionEngineering
The invention provides a two-step reaction model calculation method for fuel detonation combustion, and the method comprises the steps: calculating fuel detonation wave key parameters according to anexisting element reaction model, selecting typical key parameters to construct a fuel detonation combustion two-step induction exothermic reaction model, and verifying the two-step reaction model through an experiment and numerical simulation; enabling the fuel stability parameters corresponding to the two-step reaction model to be consistent with those of the primitive reaction model through modeling, so that it is guaranteed that the two-step reaction model is consistent with the complex primitive reaction model in the aspect of detonation wave stability description, and the focused detonation combustion characteristic parameters can be flexibly selected according to actual problems; and enabling characteristic parameters calculated by the two-step reaction model to be consistent with those of the primitive reaction model, so that the problem that the two-step reaction model simulates an actual fuel detonation combustion physical process is solved, the two-step reaction model gives consideration to simulation precision on the basis of high detonation combustion numerical simulation efficiency, and wide application of the two-step reaction model in the field of detonation combustion and the field of engineering design can be promoted.
Owner:BEIJING INSTITUTE OF TECHNOLOGYGY +1
Preparation method for copanlisib
ActiveCN105130998AEase of industrial productionRaw materials are easy to getOrganic chemistryAntineoplastic agentsAminationCopanlisib
The invention discloses a preparation method for copanlisib (BAY80-6946). An unknown compound 2-amino-3-methoxy-4-(3-morpholin-4-ylpropoxy) cyanophenyl is taken as a starting material, and elementary reactions such as heterocyclization, condensation and cyclization, halogenated amination and amidation are carried out to obtain a target compound namely the copanlisib. The preparation method is environmentally-friendly and suitable for industrial production, the raw material is easily obtained, and the process is simple.
Owner:SUZHOU LIXIN PHARMA
Method and device for constructing skeleton mechanism of combustion chemical reaction
The invention relates to the technical field of combustion simulation, and discloses a method and a device for constructing a skeleton mechanism of a combustion chemical reaction. The construction method for the skeleton mechanism of the combustion chemical reaction comprises the following steps: acquiring effective fuel components participating in a combustion chemical reaction, and determining adetailed reaction mechanism of the combustion chemical reaction; selecting a plurality of sensitive reactions from the element reactions according to the influence of the element reactions on the combustion characteristics in the detailed reaction mechanism; generating a predetermined skeleton mechanism; judging whether a predetermined skeleton mechanism meets a predetermined condition or not; and if the judgment result is that the preset condition is met, determining the preset skeleton mechanism as the skeleton mechanism of the combustion chemical reaction, and if the judgment result is that the preset condition is not met, correcting the preset skeleton mechanism. According to the invention, a skeleton mechanism of a small-volume combustion chemical reaction suitable for engineering application can be generated, and meanwhile, the consistency of a main reaction for controlling the reaction activity and a detailed reaction mechanism is ensured.
Owner:日立安斯泰莫汽车系统(中国)有限公司
Method for operating a plant of hydrocarbons containing organo-sulfur compounds by means of a thermo-cinetic model and a compositional tank simulation
InactiveUS20180163515A1Low viscosityHigh sulfur contentConstructionsFluid removalReactive systemPetroleum
A method for determining an amount of hydrogen sulfide produced by a phenomenon of aquathermolysis induced by a thermal process, such as steam injection.On the basis of a compositional representation of the hydrocarbons, an elementary reaction scheme is defined that is representative of a material balance for the element sulfur, as well as a system of reactions representative of the aquathermolysis reaction. Then a kinetic model is constructed taking into account the reaction scheme, the system of reactions, atomic balances relating to each of the reactions and relating at least to the sulfur, carbon and hydrogen atoms. Then a thermodynamic model is constructed and the resultant thermokinetic model is calibrated on the basis of experimental measurements. Finally, an amount of hydrogen sulfide is determined by performing a compositional reservoir simulation taking into account the resultant calibrated thermokinetic model.Application notably to the exploration and exploitation of oil deposits, for example.
Owner:INST FR DU PETROLE
Law of motion of a film timing made up of elementary functions
InactiveCN102642386ARegulation controlShorten the lengthTransfer printingDecorative surface effectsEngineeringFoil stamping
The method involves describing temporary deviation of motion of a film web from synchronous movement of the foil web relative to a transfer cylinder. The film web is temporarily protected, so that a sheet material is protected, and sections (302, 303) of basic functions include an identical pitch in respective contact points (306, 307) and in regions to maintain the speed of the transfer cylinder adjacent to synchronous operation at the cylinder. One of the sections is arranged between print end and print start in a channel region of the cylinder. Independent claims are also included for the following: (1) an apparatus for transferring a transfer layer of a transfer film on a printing substrate (2) a printing machine (3) a computer program product having a set of instructions to perform a method for pulsating a film web during cold-foil stamping process (4) a data storage medium having a set of instructions to perform a method for pulsating a film web during cold-foil stamping process.
Owner:HEIDELBERGER DRUCKMASCHINEN AG
Monte carlo simulation method for forecasting free radical polymerization in microtube reactor
InactiveCN103150477AHomogeneous copolymer compositionEvenly distributed sequenceSpecial data processing applicationsCharge rateProcess conditions
The invention relates to the technical field of high molecule polymerization, in particular to a monte carlo simulation method for forecasting free radical polymerization in a microtube reactor. The method comprises the steps of starting from elementary reaction of copolymerization, describing an overall process of raw materials such as a monomer and an initiating agent entering a microtube for reacting for some time and then flowing out, obtaining compositions of effluent products, variations of a polymerization degree of high molecule chains, sequence distribution and the like with time by a simulation method, investigating an influence of technological conditions of the microtube reactor on polymerization reaction, and obtaining an optimal charge rate. The method is simple, convenient and feasible.
Owner:FUDAN UNIV
Method for testing activity of methanol fuel cell anode material
InactiveCN103869045BSolve impossible puzzlesEasy to buildMaterial analysisQuantum chemistryPartial density of states
The invention discloses a method for testing activity of a methanol fuel cell anode material. The method is characterized in that the activity of the cell anode material is tested through special quantum chemistry calculation simulation for improving the accuracy of judging the activity and the efficiency of a cell. The method comprises the following steps: firstly, analyzing an adsorption structure, thermodynamics and kinetics parameters of an elementary reaction, and the like by researching the adsorption of the methanol on the surface of the anode material and three broken bond reaction principles of methanol; and secondly, performing comparative analysis on an energy barrier obtained by using calculation, a PDOS (Partial Density Of States) graph and an electrochemical potential to judge the activity of a catalyst. The activity of the methanol fuel cell anode material is conveniently, rapidly and accurately researched by using the method; resources are saved.
Owner:CHINA UNIV OF PETROLEUM (EAST CHINA)
Poisoning-resistant water-soluble peroxide decomposition catalyst as well as preparation method and application thereof
ActiveCN110721745AAddress toxic,Solving activityAntipyreticOrganic chemistry methodsPtru catalystCarboxylic acid
The invention belongs to the technical field of application of functional coordination compounds and in particular relates to a poisoning-resistant water-soluble peroxide decomposition catalyst as well as preparation and application thereof. In the water-soluble peroxide decomposition catalyst, a metal center is protected by a ligand in a catalysis process and does not directly react with a substrate and other impurities, so that the possibility of deactivation caused by poisoning is avoided; polar groups such as a sulfonic group, a carboxylic group and hydroxyl on the outer layer of a designed electronic sponge type catalysis center can endow a corresponding coordination compound with very good water solubility, and also can participate in an elementary reaction in which the polar groupsare transferred along with protons and electrons; when the electronic sponge type catalysis center reacts with the substrate, the electrons can be transferred through an outer-layer electron transferring mechanism by using electronic properties of delocalization so as to realize the aim of oxidation reduction; and an experiment proves that this coordination compound has a very good catalytic capability on peroxide decomposition, and is expected to become one type of catalyst or metal drug practical in the field of biochemical drugs.
Owner:SUN YAT SEN UNIV
CFD system based on adaptive reaction mechanism and implementation method
PendingCN110069856AReduce computing timeImprove calculation accuracyGeometric CADDesign optimisation/simulationChemical reactionDirect coupling
The invention discloses a CFD system based on an adaptive reaction mechanism and an implementation method. The system comprises a flow solving module, a self-adaptive mechanism retrieval module, a chemical reaction module, a self-adaptive mechanism generation module and a self-adaptive mechanism storage module, according to reaction conditions, a reaction mechanism is called and can be directly coupled to other CFD platforms for use; the method comprises the following steps: generating an optimization self-adaption mechanism which keeps self-adaption mechanism components and element reaction unchanged, selecting a target detail mechanism and a known simplification mechanism, dividing different reaction areas, selecting zero-dimensional ignition delay time as an objective function, and optimizing known simplification mechanism parameters.
Owner:SHANGHAI JIAO TONG UNIV
Method for degradation of triphenylmethane dye wastewater
InactiveCN101759312AEfficient degradationNo secondary pollutionMultistage water/sewage treatmentWater/sewage treatment by neutralisationOrganic dyeDyeing wastewater
The invention relates to a method for degradation of triphenylmethane dye wastewater, which belongs to the treatment method of dye wastewater, in particular to the treatment method of triphenylmethane dye wastewater. The method comprises the following steps: removing impurities in organic dye wastewater through a grid, lay the wastewater statically for precipitation, adjusting the pH value to 7-10; and leading pre-treated wastewater into a reaction vessel, adding silver bismuthate, making the mixture react under the condition with stirring, and discharging the wastewater after being treated. The silver bismuthate used in the invention is easily available, and the degradation of the triphenylmethane dye adopts a single oxidant, thereby simplifying the operation; and the reaction is elementary reaction, the composition of the oxidant is simple, the influence on the oxidant in the reaction process is lower than the influence on the complex oxidant, and the reaction process is more controllable, so that the reaction can achieve the optimal effect.
Owner:NANJING UNIV
Method for simplifying detailed chemical reaction mechanism
PendingCN111276192AReduced responsePredictive combustionComputational theoretical chemistryInstrumentsChemical reactionAlgorithm
The invention relates to a method for simplifying a detailed chemical reaction mechanism. Firstly, a DRGEP method is selected, thresholds are set from small to large for multi-step simplification, target parameter verification is conducted on a simplification mechanism obtained in each step, whether target parameters meet initially set errors or not is observed, and if not, it is considered that simplification of the method is thorough, and the simplification mechanism obtained in the last step is returned to for subsequent simplification; next, a DRG method is selected, the simplification process is the same as that of DRGEP, and thresholds are set from small to large for multi-step simplification until the method is simplified thoroughly; and finally, the DRGEPSA method and the DRGSA method are used in a crossed manner for deep simplification. The method has the advantages that the component and element reactions can be reduced to the maximum extent on the basis of keeping the precision, and the method can be well suitable for simplifying detailed mechanisms of different scales.
Owner:JIANGSU UNIV OF SCI & TECH +1
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