13 results about "Kinetics reaction" patented technology

The invention discloses an explanation method for damage threshold improvement of a fused quartz material in a femtosecond laser processing / welding process. By establishing a fused quartz electron-lattice heat transfer model under femtosecond laser irradiation, a dissociation model of environment molecules and interstitial molecules under the action of femtosecond laser and a defect-containing fused quartz molecule dynamic reaction model based on a ReaxFF reaction force field, atomic structure changes in a system before and after a reaction are analyzed; and finally, obtaining a chemical reaction mechanism of the fused quartz containing the defects under the action of the femtosecond laser, and explaining the phenomenon that the damage threshold of the fused quartz is increased after the fused quartz is irradiated by the low-flux femtosecond laser. According to the method, the research in the current fused quartz femtosecond laser processing / welding process is perfected, and meanwhile, the theoretical blank that the damage threshold lifting mechanism is not clear in the fused quartz glass femtosecond laser processing / welding process is filled up.

The invention belongs to the technical field of liquid metal corrosion numerical simulation, and particularly relates to a liquid metal corrosion simulation method based on a near-field dynamic reaction diffusion equation. By adopting a near-field dynamics method, the problems of heterogeneity, damage and the like can be naturally simulated; the corrosion process is regarded as a chemical reaction process, the relation between a reaction term and the current density and the overpotential can be directly obtained through formula derivation, the influence of the concentration gradient on the corrosion process is relieved, and the reversible reaction can be simulated; a phase change mechanism of autonomous evolution of the interface is combined, an autonomous moving solid-liquid interface is obtained, a random mechanism of mechanical key formation and fracture is introduced into a phase change model, and random characteristics in the random mechanism are described. According to the method, the influence of some parameters or conditions on the liquid metal corrosion process can be researched while the liquid metal corrosion process can be visually and physically described, and favorable help is provided for research in the field of liquid metal corrosion.

The application discloses a rotary kiln multi-physical phenomenon numerical simulation method based on artificial intelligence reasoning, relates to the technical field of rotary kiln multi-physical phenomenon simulation, and is based on the Euler multiphase flow equation, adds a heat transfer model, a chemical dynamics reaction model, a particle growth model, a chemical reaction model and the like, establishes a three-dimensional numerical model capable of accurately simulating the multi-physical and chemical phenomena such as the gas-solid two-phase flow movement, combustion, NOx generation, clinker calcination and particle growth in the rotary kiln, introduces a long short-term memory neural network to build an AI model, uses the AI model to predict the latter half of the working condition, accelerates the simulation speed, and realizes long-time simulation of the rotary kiln.

The invention belongs to the technical field of carbon nanosphere preparation, and particularly relates to a monodisperse core-shell structure adjustable carbon nanosphere and a preparation method thereof. According to the preparation method, a reaction kettle and a high-pressure feeding pump are combined, glucose hydrothermal carbonization (HTC) is utilized, the hydrothermal carbon nanospheres with excellent dispersity are obtained, accurate control over the form and structural characteristics of the carbon nanospheres can be achieved by adjusting feeding kinetics, reaction time and the concentration of formic acid (FA) and levulinic acid (LA), and the preparation method is suitable for industrial production. This is because FA can promote core formation by accelerating dehydration and condensation reactions, and LA can promote shell growth by aldol condensation and crosslinking. Compared with the traditional HTC method, the preparation method disclosed by the invention does not use any catalyst and template, fully utilizes the inherent advantages of HTC, such as low energy consumption requirement and biomass compatibility, and can be used for preparing the monodisperse CNS with the core-shell structure and the polydispersity index of 0.008.

The present invention discloses a method and device for predicting changes in the content of a drug in a living body. The present invention uses microsomes to construct a kinetic reaction system of a test substance in vitro, allowing the test substance to fully react in the microsomes, and determining the reaction conditions for conducting in vitro kinetic experiments using microsomes. Through the constructed microsomal reaction system, the metabolic rate of the test substance in the liver and / or small intestine of the living body is calculated, and its metabolic kinetic parameters are written into calculus equations using a computer, and then solved to finally obtain the kinetic process of the test substance, thereby making up for the shortcomings of conducting toxicity experiments using in vitro biological tissues. The present invention can analyze the toxicity characteristics of drugs in the liver of mice and predict the dose that produces liver toxicity without the need for animal experiments.

A kinetic modeling method and apparatus for catalytic cracking of light hydrocarbons, belonging to the field of catalytic cracking of light hydrocarbons, is disclosed. First, the light hydrocarbons are lumped together according to the principle of lumped kinetics. Then, a catalytic cracking reaction network is established based on the reaction mechanism. Next, a kinetic model of the catalytic cracking reaction is established, an objective function is proposed, and the kinetic model parameters are solved using an optimization algorithm based on experimental data. This invention, based on the catalytic cracking reaction mechanism and the reaction characteristics of the reactants, lumps together the gasoline fraction of the products and the gasoline fraction of the feedstock according to their POA composition, establishing a kinetic reaction network to better reflect the reaction laws, describe the reaction mechanism, and accurately predict the distribution of reaction products.

The application discloses a kind of implementation dissolution-precipitation dynamic coupling's saline aquifer CO2 mineralization storage pore scale numerical simulation method, comprising: constructing geometric model under pore scale;The flow velocity distribution and pressure distribution of geometric model in time and space are calculated;Reaction migration model of the CO2 mineralization storage of saline aquifer is constructed;Kinetics reaction rate equation and porosity dynamic evolution equation are established, ion product-solubility product judgment statement is introduced, the reaction migration model is solved, and CO2 deep saline aquifer mineralization storage reaction migration numerical simulation is completed.The application is coupled by DBS equation and ADE equation, realizes the solution reaction migration numerical simulation under pore scale, simplifies the complex reaction migration numerical simulation solving process;In the process of solving reaction migration, dissolution and precipitation process are coupled simultaneously, more close to real situation;It is suitable for operation under a variety of working conditions, extracts solute transport and dissolution-precipitation rule under different conditions, and provides support for experimental research.

The invention discloses a chlorhexidine gluconate solution and a preparation method thereof. The method comprises the following steps: dispersing chlorhexidine free alkali in purified water, introducing carbon dioxide, pressurizing and carbonizing, and constructing a homogeneous or quasi-homogeneous reaction system; adding gluconic acid-delta-lactone under the condition that the system pressure is not lower than 0.30 MPa, maintaining the pressure, carrying out constant-pressure stirring reaction, and inhibiting carbonic acid decomposition by utilizing back pressure so as to match lactone hydrolysis kinetics; and after the reaction is finished, carrying out gradient pressure relief, vacuum degassing and filtering. According to the present invention, the gas-liquid-solid three-phase coupling and the variable pressure-pressure maintaining delayed release process are adopted, such that the low-temperature total synthesis of chlorhexidine is achieved, the generation of parachloroaniline impurities and the discoloration of the product caused by the high temperature are effectively avoided, and the technical problems of incomplete reaction and easy muddy reaction at the low temperature are solved. The process has the advantages of no residue, high product purity and good safety.

The invention discloses a device and a method for preparing titanium oxides and vanadium oxides with different valence states through gas phase reduction and multi-stage precipitation, V2O5 or TiO2 is used as a raw material, proper reaction temperature and atmosphere can be selected according to the requirements of reaction products, and then VxO2x-1 (TiyO2y-1) powder with different valence states is generated; a sample can enter / exit the constant-temperature reaction area in the furnace through the displacement mechanism, the reaction starting time and the reaction ending time are more accurate, and the sample is prevented from reacting in advance in the heating process; by changing the number of collection targets in a product collection system, the collection targets are arranged in a graded manner according to pore size distribution, the gas retention time and the product powder collection area are increased, and finally the product yield is increased. By adjusting the reaction temperature, the reaction atmosphere and the product recovery condition parameters, the kinetic reaction conditions of the gas-solid phase reaction can be obviously improved, and the superfine powder with high purity and low impurity content is finally prepared.

The application relates to a pore water quantitative method and device. The method comprises the following steps: obtaining a first curve of a to-be-measured sample, determining weight proportions of various forms of pore water included in the to-be-measured sample according to the first curve and a kinetic reaction model, and determining the weights of the various forms of pore water according to the weight proportions of the various forms of pore water and the weight loss of the to-be-measured sample. Since the weight proportions of the various forms of pore water included in the to-be-measured sample are determined according to the first curve and the kinetic reaction model, the weights of the various forms of pore water can be determined according to the weight proportions of the various forms of pore water and the weight loss of the to-be-measured sample, and the weights of the various forms of pore water are not obtained by dividing the pore water forms according to the stationary points and the inflection points on the curve as the demarcation points. Therefore, the method can improve the accuracy of the weights of the various forms of pore water in the to-be-measured sample.

An embodiment of the present application provides a method and device for predicting molecular-level catalytic cracking reaction products based on pressure changes. Among them, the method for predicting molecular-level catalytic cracking reaction products based on pressure changes includes: dividing the cracking reaction zone of the riser reactor into multiple differential units; predicting the products of the first catalytic cracking reaction of the molecular component material in the first differential unit according to the first pressure value by using the molecular dynamics reaction equation; obtaining the second pressure value at the inlet of the second differential unit according to the molar content and molecular weight of each product molecule generated by the first catalytic cracking reaction; predicting the products of the second catalytic cracking reaction of the molecular component material in the second differential unit according to the second pressure value by using the molecular dynamics reaction equation until the products of the cracking reaction in each differential unit among the multiple differential units are predicted.

The present invention discloses a simulation method for coupling the complete geochemical reaction and migration process of surface water pollutants, comprising the following steps: Step 1, collect the surface water hydrological data of the research area; Step 2, construct the surface water dynamic model of the research area; Step 3, construct the mass transport model of the research area; Step 4, collect the surface water quality data of the research area; Step 5, construct the multi-type pollutant model of the research area based on the thermodynamic equilibrium theory; Step 6, couple the surface water dynamic model in Step 2, the mass transport model in Step 3 and the multi-type pollutant model in Step 5 to obtain the multi-type pollutant migration model of surface water. The present invention uses PhreeqcRM as the reaction engine, can simulate various reaction processes such as dissolution and precipitation reactions, ion exchange reactions, surface complexation reactions, kinetic reactions, etc., has the characteristics of strong portability and scalability, and greatly improves the applicability of the surface water quality model.

The invention discloses an in-situ self-assembly layered thermosetting resin-based system and a composite material and a preparation method thereof. The layered composite material is obtained on the basis of intermolecular force and reaction kinetics temperature conditions, on one hand, the problems that a large number of inorganic filler is used for achieving the flame retardance of thermosetting resin, and the mechanical property of the material is remarkably reduced due to the fact that a large number of inorganic particles are used are solved; on the other hand, on the basis of close kinetic reaction temperature conditions among the thermosetting components and reaction behaviors with the thermoplastic components, the phase separation structure of the thermoplastic components is effectively controlled, and a layered domain containing the thermoplastic components is formed. Compared with the traditional layered structure composite material, the layered structure composite material prepared by the method has the advantages of simple process, no need of external force control, low inorganic filler content, excellent mechanical properties and the like, and is more suitable for material performance development requirements in the fields of aviation, spaceflight and electronics.