24 results about "Reaction mechanism" patented technology

This invention discloses a catalyst for the alkylation of tert-butanol with styrene to prepare tert-butylethylbenzene and ethylbenzene, its preparation method, and its application. The catalyst consists of a support and active components loaded on the support. The active components are oxides of rare earth metals and high-valence oxides of transition metals. The support is H-β zeolite. The mass contents of the oxides of rare earth metals and high-valence oxides of transition metals on the support are 3-5% and 2-4%, respectively. This invention makes a breakthrough in the reaction mechanism by loading rare earth metals and transition metals onto a β-molecular sieve and using tert-butanol and styrene as raw materials for alkylation. This avoids the polymerization of styrene (raw material) and the dimerization of isobutylene (intermediate product), reduces the generation of by-products, and makes the catalytic process controllable.

This invention relates to the field of spectroscopic testing technology, specifically to a membrane electrode, reaction cell, spectroscopic testing device, and their applications in an in-situ spectroscopic reaction cell under operating conditions. The membrane electrode comprises a light-transmitting ion-exchange membrane and two catalyst layers in contact with opposite sides of the ion-exchange membrane. At least one catalyst layer forms the catalyst-membrane reaction observation interface at its contact surface with the ion-exchange membrane. The other catalyst layer, opposite the catalyst-membrane reaction observation interface, has a light-transmitting aperture. This design exposes the catalyst-membrane reaction observation interface, allowing scattered light reflected from the interface to be collected by a spectrometer through the aperture. This enables in-situ observation of important conformational and microenvironmental information of adsorbed molecules at the catalyst-membrane reaction observation interface, thus providing an understanding of the reaction mechanism.

This invention relates to the field of carbonylation reaction for preparing carboxylic esters, specifically a high-efficiency stirring mechanical device for carbonylation reactions. It includes a reaction mechanism and a coil mounted on the outside of the reaction mechanism. Inside the reaction mechanism, a stirring mechanism is rotatably mounted for stirring during the carbonylation reaction. The stirring mechanism includes a stirring shaft and a fixed frame fixedly connected to the bottom of the stirring shaft. Symmetrically arranged first stirring elements are rotatably connected to both sides of the fixed frame. This invention drives the stirring shaft to rotate via a drive component, which in turn drives the first, third, and second stirring elements to rotate synchronously. The large-sized blades of the first stirring element promote overall circulation of the material throughout the reactor, and the spiral arrangement of the third stirring element provides axial circulation capability, thereby improving the overall processing effect of the material. Simultaneously, the toothed protrusions on the outer sides of the third and second stirring elements break up air bubbles during rotation, increasing the gas-liquid contact area.

The utility model is suitable for silicon carbide membrane filtration technical field provides a kind of agentless self-flocculation silicon carbide membrane filtration device, it include: fixed seat, the fixed seat is equipped with reaction mechanism and water production tank;The reaction mechanism includes the reaction pool of being fixed on the fixed seat, the one side of the reaction pool is equipped with ladder, one end of the reaction pool is equipped with power supply, the power supply is connected and is equipped with electrode, the one side of the reaction pool is equipped with control electric box, the inside of the reaction pool is equipped with membrane box group, the outside of the reaction pool adjacent the membrane box group is equipped with driving assembly, the top of the reaction pool is equipped with mud scraping assembly, the bottom of the reaction pool is equipped with a plurality of groups of first discharge pipeline, by this, the utility model has the advantages that reagent dosage is less, sludge production is low;High degree of automation, convenient operation;Equipment integration degree is high, and floor area is small;Processing effect is more optimal, and special water quality is suitable;Environment-friendly strong advantage.

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 application discloses a short-range denitrification process nitrous oxide kinetics modeling and verification method, and specifically comprises the following steps: simplifying the ASM3 model, retaining the core biochemical processes and components related to the growth, storage and endogenous respiration of heterotrophic bacteria; expanding the reaction mechanism to construct the biochemical process involved in the short-range denitrification process to produce N2O; constructing a new way of directly using NO2- as an electron acceptor to produce N2O in the endogenous respiration stage of microorganisms; considering different electron donors and acceptors in each biochemical process, constructing a process rate equation; selecting high-quality short-range nitrification-denitrification experimental data published to test the constructed model; taking self-test data as a benchmark, iteratively fitting and calibrating key parameters, so that the model prediction value and the actual measured value are optimally fitted.

This invention discloses a method for extracting reaction kinetic parameters from experiments for polymer reaction simulation. The method includes setting the optimization range of elementary reactions and related parameters, obtaining experimental molecular weight distribution curves, setting parameters for a high-dimensional search optimization algorithm and kinetic Monte Carlo simulation parameters, uniformly sampling the combination of reaction kinetic parameters, performing kinetic Monte Carlo simulation to obtain simulated molecular weight distribution curves, calculating the root mean square error between the simulated and experimental molecular weight distribution curves, and updating the combination of reaction kinetic parameters using a high-dimensional search optimization algorithm. This invention can optimize and fit reaction kinetic parameters within the assumed reaction mechanism based solely on the polymer molecular weight distribution curve obtained from a single polymerization experiment. The obtained reaction kinetic parameters can be directly used to predict the results of the next batch of polymerization reactions. Furthermore, through multiple iterations of experiments and simulations, the prediction accuracy of the reaction kinetic parameters can be continuously optimized.

This invention discloses a method and system for monitoring low-temperature solid-state reactions in gas-solid two-phase flow based on in-situ Raman spectroscopy, relating to the application of fiber optic sensing in solid-state reactions. The method includes: S1, designing the thickness t of the observation window glass on the top cover of the reaction chamber based on the volume of the gas-solid two-phase flow low-temperature solid-state reaction device; S2, installing the laser Raman probe in the in-situ Raman spectroscopy detection module at the location of the observation window glass; S3, adjusting the operating parameters of the gas-solid two-phase flow low-temperature solid-state reaction device and introducing high-pressure nitrogen gas into the reaction chamber; S4, starting the in-situ Raman spectroscopy detection module, setting the spectral acquisition parameters, and acquiring the Raman spectral characteristics of the substances within the reaction chamber through the laser Raman probe. Based on the acquired Raman spectral data, this invention can be used to analyze the solid-state reaction mechanism and reaction kinetics, and provide real-time feedback information for the optimized design of low-temperature solid-state reaction conditions in gas-solid two-phase flow.

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.

This invention discloses a framework reaction mechanism of natural gas and air and a method for simplifying the mechanism. The framework reaction mechanism is PK_CNSoc and PK_CNSos. PK_CNSoc is obtained by simplifying the comprehensive detailed reaction mechanism PK_CNS, and PK_CNSos is obtained by simplifying the framework reaction mechanism PK_CNSoc. This invention targets the non-premixed combustion process of natural gas and air in metallurgical furnaces. Based on the application of DRG-type simplification methods, DRG-type sensitivity analysis methods coupled iterations, and FSSA methods, the framework mechanisms PK_CNSoc and PK_CNSos are obtained by simplifying the comprehensive detailed reaction mechanism PK_CNS of natural gas / air.

The present application relates to a kind of methods for calculating the reaction energy of iron-catalyzed o-alkynyl benzoyl diazoacetate metathesis to generate indeno [1,2-c] furan, comprising the following steps: selecting target reaction, designing reaction mechanism cycle diagram;According to the reaction mechanism cycle diagram, the molecular structure model of the intermediate, transition state involved in the reaction process is built;The multiple spin state geometry of each intermediate, transition state under gas phase condition is optimized, and the molecular geometry, electronic energy and gibbs free energy correction value are obtained;Based on the geometry obtained under gas phase condition, single-point energy calculation is carried out in solvent condition, and single-point energy is obtained;The gibbs free energy correction value obtained in step S3 is combined with the single-point energy obtained in step S4, to calculate the gibbs free energy of each intermediate and transition state under solvent condition, and then the energy barrier of each step of reaction and the rate-determining step of reaction are obtained.The method has theoretical reference value for experiment, and can reduce the manpower and material resources required by traditional experiment.

This invention discloses a polyacrylamide aerogel supported on a high-entropy spinel ferrite catalyst, its preparation method, and its applications. This invention uses a hydrothermal method to prepare Cu... 1 / 2 Zn 1 / 2 Fe 2 / 3 Co 2 / 3Ni 2 / 3 O4 high-entropy ferrite catalyst (HEO) was supported on polyacrylamide aerogel to form a composite catalyst (PAM@HEO). The performance of this catalyst in photocatalytic degradation of dyes was evaluated using simulated visible light, and the reaction mechanism of the most effective photocatalytic degradation of methylene blue was investigated. This invention utilizes the synergistic catalytic effect of ferrite and polymer aerogel to effectively promote photocatalytic reactions, thereby achieving environmentally friendly pollutant degradation. The production process is simple, does not introduce various toxic or harmful organic substances, is non-toxic and harmless during use, has a catalyst recovery efficiency exceeding 95%, and features significant degradation effects without generating secondary pollution. The preparation method only involves processes such as dissolution, hydrothermal treatment, filtration, and calcination, making it extremely suitable for industrial-scale mass production.

The application discloses a chemical reaction mechanism optimization method and system based on a multi-objective optimization algorithm, relates to the technical field of combustion device engineering design, and applies the multi-objective optimization algorithm to chemical reaction mechanism optimization, carries out zero-dimensional constant-pressure spontaneous ignition simulation under different working conditions, each working condition corresponds to one target, so that the difference between the chemical reaction mechanism to be optimized and a detailed mechanism is better represented, the results of the target calculation are simultaneously approximated to the detailed mechanism through the multi-objective optimization algorithm, the calculation precision is improved, the global optimum is found, the chemical reaction mechanism is effectively optimized, and the combustion device design is assisted.

The utility model relates to the technical field of chemical equipment, concretely relates to a kind of transesterification reaction device for maleic acid trimebutine production, including foundation, the top middle of the foundation is provided with reaction mechanism, the top outside of the foundation is provided with control mechanism, the reaction mechanism includes placing rack, the bottom of the placing rack is fixedly connected in the top middle of the foundation, the top of the placing rack is fixedly connected with reaction kettle, the top of the reaction kettle is threadedly connected with kettle cover, the top of the kettle cover is fixedly connected with speed regulating motor, the output of the speed regulating motor is fixedly connected with stirrer;The utility model, by the power output of speed regulating motor, drive stirrer to rotate in reaction kettle, promote reactant to mix fully, to realize the omnidirectional mixing of reactant in reaction kettle and the sustained disturbance of bottom material, both promote the mass transfer heat transfer efficiency between material, also avoid the problem of insufficient reaction caused by bottom material deposition.

The application relates to the technical field of organic compound synthesis, and particularly discloses a synthesis process of p-nitroaniline. The synthesis process of p-nitroaniline comprises the following steps: (1) preparing concentrated ammonia water with a concentration of 38%-42% by using an ammonia water preparation unit; (2) adding p-nitrochlorobenzene, concentrated ammonia water and an additive into a reaction kettle, and then carrying out heat preservation reaction under the condition of 150-170 DEG C and 5.6-6.2 MPa for 14-16 h; the additive comprises modified cyclodextrin and trehalose; (3) after pressure relief, the materials in the reaction kettle are transferred into a water washing kettle to carry out water washing and stirring for 1-2 h, and the material liquid after water washing is subjected to centrifugal separation to obtain p-nitroaniline. According to the synthesis process, the modified cyclodextrin and the trehalose are compounded and synergized, the balance problem of the main reaction efficiency and the side reaction inhibition is solved from the reaction mechanism level, and finally the high yield and the high purity in the synthesis process of p-nitroaniline are simultaneously achieved.

This invention discloses a comprehensive and detailed reaction mechanism for natural gas / air and its development method. The comprehensive and detailed reaction mechanism includes 290 gas-phase components and 3339 gas-phase elementary reactions, 1 bulk component and 2 surface sites, and 56 soot particle surface reactions. This invention is based on the IDT of chain alkane oxidation, the concentration distribution of small-molecule gas-phase components and large-molecule PAHs of soot nucleation precursors in fuel-rich BSF ethylene flames, the distribution characteristics of soot SVF and PND in fuel-rich BSF and CDF ethylene flames, and the NO content of BSF methane flames under different equivalence ratios. x NO concentration distribution and the reaction of syngas / ammonia in different lean combustion atmospheres x A multidimensional validation study of PK_CNS was conducted, comparing various aspects such as concentration change characteristics. Based on the high consistency between predicted and experimental values, the excellent predictive performance of PK_CNS was verified, and it can be extended to describe the combustion process of natural gas in flame-heated furnaces.

The utility model discloses a lubricating oil heating reaction device, including the reaction kettle, the upper portion of reaction kettle is equipped with processing mechanism, the lower portion of reaction kettle is equipped with reaction mechanism, processing mechanism includes the processing mouth of reaction kettle upper portion and is equipped with the shielding cover of processing mouth inner wall installation, the lower portion of shielding cover is connected with the processing net cylinder through screw, the inner wall of processing net cylinder is provided with the processing rod, and the adsorption hole of equal distance distribution is opened to processing rod, through setting the processing mechanism of reaction kettle, effectively reduced maintenance cost and production interruption risk, still can carry out auxiliary pressure discharge processing when the pressure is bigger in the reaction kettle inside, reduce the danger that pressure is bigger produces, and the reaction mechanism that sets up in the reaction kettle, not only can accurately control the delivery volume of reactant according to reaction demand, ensure that the reaction raw material amount of adding every time meets the process requirement, can also avoid the problem of unstable reaction caused by the local concentration of reactant too high or uneven distribution.

The application discloses a reduction system, comprising a reaction mechanism, a cooling mechanism and a liquid supply mechanism. The reaction mechanism is used for reacting phosphorus trichloride and hydrogen to generate yellow phosphorus and hydrochloric acid; the cooling mechanism comprises a cooling tank and a gas inlet pipe, the cooling tank is provided with a first input port, a second input port, an overflow port and a discharge port, and the output end of the reaction mechanism is communicated with the first input port; the gas inlet pipe is arranged in the cooling tank, one end of the gas inlet pipe is communicated with the first input port, and the horizontal height of the other end is lower than that of the overflow port; the liquid supply mechanism is communicated with the second input port and is used for supplying pure water. The gaseous yellow phosphorus generated by reducing the phosphorus trichloride is input into the cooling tank, the gaseous yellow phosphorus is input into the pure water in the cooling tank through the gas inlet pipe, and is cooled into liquid state. The liquid yellow phosphorus is accumulated at the bottom of the cooling tank and can be discharged from the discharge port for collection. In this way, the reduction system can cool the gaseous yellow phosphorus generated by reaction into liquid state and collect the gaseous yellow phosphorus, so that the storage and transportation of the yellow phosphorus are facilitated.

The application discloses a chemical reaction rule library generation method and a chemical reaction network generation method. The model can be trained according to an input chemical reaction equation, and the trained model has certain reaction path and new reaction prediction capability. The method is not only suitable for existing reaction rules, but also suitable for unknown reaction rules. In the training process, the reaction equation in the reaction mechanism is converted into a reaction topological matrix; the original reaction information rule is stored into the model through analysis, and the model evolves the reaction topological matrix into a reaction rule. In the running process, species are input into the model, and a possible reaction network is output.

This utility model discloses a microwave synthesizer for benzalkonium chloride, relating to the field of microwave synthesizer technology. The synthesizer includes a microwave synthesizer with an opening and closing door on its surface, a controller on one side of the door, an exhaust pipe on one side of its top, a fixed reaction mechanism inside, and a heating mechanism on its back. This utility model uses a motor with a bidirectional screw to drive a sliding connecting frame, fixing the reaction chamber in an arc-shaped manner. Simultaneously, a sliding block and a sliding plate move the reaction chamber directly below the stirrer. A second motor, with the assistance of a connecting rod and a telescopic rod, allows the stirrer to operate at different speeds, accelerating the contact and reaction of the reactants under microwave radiation and effectively shortening the synthesis reaction time of benzalkonium chloride.

A selective catalytic reduction using ammonia (NH3-SCR) denitration system and a method for synergistic purification of CO are provided. Based on the difference in reaction mechanisms between NH3 oxidation and CO oxidation, a core-shell catalyst is designed. The core-shell catalyst is used in a denitration system, and NH3 and CO are co-oxidized. The heat released from NH3 / CO co-oxidation is utilized, and the inlet flue gas temperature of NH3-SCR is increased.

The application discloses a mechanism model and method for pure boron combustion under high-temperature and high-pressure working conditions, and the model comprises an ICCD transient spectrum measurement system and a shock tube system; the shock tube system comprises a driving section, an experimental section and a diaphragm; the diaphragm is arranged between the experimental section and the driving end for separating the driving gas and the experimental gas, and the end of the experimental section is connected with the transient spectrum measurement system; an adjustable support rod is arranged at the end cover of the driving section; the method comprises the following steps: S1, using a boron particle combustion reaction mechanism device based on ReaxFF-MD to carry out an ignition experiment on boron powder; S2, calculating the meteorological reaction of the boron particle combustion reaction of ReaxFF-MD; S3, obtaining the MD simulation diagram of cluster combustion, the kinetic analysis result of the new reaction, the result of experimental verification and the reaction mechanism analysis result; the application solves the problem that the boron powder fuel has high volume and mass heat values, but the oxidation layer on the surface of the boron powder hinders ignition, and the high melting and boiling point properties of the boron powder limit combustion.

This invention discloses a method and system for predicting the pyrolysis component transformation process of materials based on mechanism constraints, belonging to the field of thermal analysis kinetics technology. The method includes the following steps: replacing the initial mass term in the rate change equation of the basic equation of thermal analysis kinetics with a real-time mass term, while retaining the mechanism function term, to construct a pyrolysis component transformation reaction process prediction model; determining the kinetic parameters in the pyrolysis process based on thermogravimetric data, and substituting the kinetic parameters into the pyrolysis component transformation reaction process prediction model to obtain the transformation process data of each component of the target material during pyrolysis as a function of temperature or time. This invention modifies the mass term in the rate change equation of the basic equation of thermal analysis kinetics, changing it from a constant value to a dynamically changing value with the pyrolysis process. Simultaneously, it introduces a reaction mechanism function to constrain the transformation rate, thereby effectively constraining the pyrolysis reaction process and improving the problem of insufficient prediction accuracy in traditional methods.

The present application relates to a kind of methods for observing electron beam curing reaction process, by saturated vapor pressure detection to the sample to be observed, determine whether the sample to be observed needs to be coated, then according to specific circumstances are observed.The method uses in-situ observation technology, uses in-situ transmission electron microscope to accurately control irradiation voltage and irradiation time, record the morphology of resin during irradiation, realize complete observation the whole electron beam curing reaction process, make up the deficiency of existing method in observation resolution.It can realize the observation of the curing reaction that occurs in 1-2s, thus obtain the reaction mechanism of different oligomer, monomer, toner in polymerization process, provide reference for better optimization formula.