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45 results about "Reaction rate constant" patented technology

In chemical kinetics a reaction rate constant or reaction rate coefficient, k, quantifies the rate of a chemical reaction. For a reaction between reactants A and B to form product C a A + b B → c C the reaction rate is often found to have the form: r=k(T)[A]ᵐ[B]ⁿ Here k(T) is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the solution.

Waste glass activity rapid comprehensive evaluation method based on dissolution kinetics analysis

The invention provides a waste glass activity rapid comprehensive evaluation method based on dissolution kinetics analysis. According to the method, the silicon ion dissolution characteristic of the waste glass in an alkaline environment is measured, the particle size effect and kinetic parameter analysis are combined, the corresponding relation with the 28-day compressive strength activity index is established, and rapid evaluation of the activity of the waste glass is achieved. The method comprises the steps of dissolution test, kinetic analysis and activity evaluation. Research finds that a power function relationship exists between the reaction rate constant and the particle size, and good linear correlation exists between the dissolution characteristic and the activity index. According to the invention, a complete evaluation system of particle size-reaction rate-activity index is established, the goal of predicting the 28-day activity index from the 24-hour dissolution characteristic is realized, and the error between the prediction result and the measured value is less than 2%. The method is short in evaluation period and accurate and reliable in result, and has important engineering application value.
Owner:SOUTH CHINA UNIV OF TECH

Fischer-Tropsch reactor strengthening method based on microsystem catalyst screening and kinetic research

The invention relates to the technical field of chemical engineering and machine learning, and provides a Fischer-Tropsch reactor strengthening method based on microsystem catalyst screening and kinetic research. The method comprises four main steps of catalyst screening, kinetic model establishment, reactor size optimization and performance verification. The method comprises the following steps: firstly, screening Fe9Cr3 as an optimal bimetallic catalyst through molecular dynamics simulation; then, establishing a kinetic model by utilizing an Arrhenius equation, and calculating a reaction rate constant and activation energy; secondly, optimizing the length-diameter ratio L / D of the reactor through macroscopic simulation and computational fluid dynamics (CFD) simulation; finally, the performance of the optimized reactor is verified through experiments, it is ensured that the activity and the synthesis rate of the catalyst reach expected targets, and CO2 emission reduction is achieved. According to the method, microscopic simulation and macroscopic simulation are combined, so that the overall efficiency and performance of F-T synthesis are improved, and meanwhile, the research and development cost is reduced, and the research and development time is shortened.
Owner:QINGDAO UNIV OF SCI & TECH

Electrocatalysis and photoelectrocatalysis system intermediate reaction rate constant determination method

The invention discloses an electrocatalysis and photoelectrocatalysis system intermediate reaction rate constant determination method, which comprises the following steps: building a phase sensitive detection in-situ electrochemical infrared spectrum test system, setting external potential change periods, and performing test operation on each period to obtain corresponding test data, including electrochemical data and infrared spectrum data; respectively classifying the test data of each period, respectively carrying out conversion from time dependence to phase dependence, acquiring infrared spectrums corresponding to different phases in corresponding periods, and solving phase differences of intermediate infrared signals corresponding to the corresponding periods; and after the phase differences of the intermediate infrared signals corresponding to different periods are obtained, the intermediate reaction rate constant is solved in a data fitting mode. By establishing the relationship among the intermediate signal phase difference, the external potential period and the intermediate reaction rate constant, interference factors on the intermediate reaction rate constant are eliminated, and the intermediate reaction rate constant in electrocatalysis and photoelectrocatalysis systems can be accurately measured.
Owner:NORTHWEST UNIV

C3 hydrogenation reactor parallel hybrid modeling method and device

The invention relates to a method and device for parallel hybrid modeling of a C3 hydrogenation reactor, and the method comprises the steps: constructing an initial mechanism model which comprises a reaction kinetic equation and a reaction rate constant formula of the C3 hydrogenation reactor; parameters in the initial mechanism model are optimized based on a PSO algorithm, an optimal parameter combination is determined, and a mechanism model is obtained based on the optimal parameter combination; predicting a C3 hydrogenation reactor by using the mechanism model, and training a BP neural network based on a prediction result of the mechanism model to obtain a BP data driving model; the mechanism model and the BP data driving model are connected in parallel to construct a hybrid model, and the hybrid model is used for predicting the C3 hydrogenation reactor. Therefore, the physical interpretation of the mechanism model is kept, a more accurate prediction result is obtained, and the method is beneficial to improving the production efficiency, reducing the energy consumption and ensuring the product quality.
Owner:EAST CHINA UNIV OF SCI & TECH

Method for predicting carbon residue value of heavy oil hydrogenation generated oil

The invention relates to a method for predicting the carbon residue value of heavy oil hydrogenation generated oil, and the method comprises the following steps: obtaining a heavy oil raw material, and obtaining the characterization data of the characteristic properties of the heavy oil raw material; obtaining hydrogenated generated oil to be detected, wherein the hydrogenated generated oil to be detected is obtained by carrying out hydrogenation carbon residue removal reaction on the heavy oil raw material; substituting the characterization data of the characteristic properties of the heavy oil raw material into the characteristic factor equation of the hydrogenation carbon residue removal reaction, and calculating the characteristic factor of the hydrogenation carbon residue removal reaction; substituting the characteristic factor into the characteristic factor-reaction rate constant relation equation of the hydrogenation carbon residue removal reaction, and calculating the reaction rate constant of the hydrogenation carbon residue removal reaction; and substituting the reaction rate constant into the reaction kinetic equation of the hydrogenation carbon residue removal reaction, and calculating the predicted carbon residue value of the hydrogenation generated oil to be detected. By adopting the method disclosed by the invention, the carbon residue value of the heavy oil hydrogenation generated oil can be accurately predicted.
Owner:CHINA PETROLEUM & CHEMICAL CORP +1

Molten iron component estimation device, component estimation method, and desulfurization method

Provided are a molten iron component estimation device, a component estimation method, and a desulfurization method, whereby it is possible to estimate the component of molten iron after desulfurization with high accuracy in the desulfurization of molten iron using a mechanical stirring facility. A component estimation device (14) that estimates the S concentration in molten iron (3) during desulfurization of the molten iron (3) using a mechanical agitation desulfurization facility (1) is provided with: a data input unit (140) that inputs current operation data during the desulfurization; the current operation data at least comprises the temperature of the molten iron (3) measured by a non-contact temperature measuring device (12) after the stirring of the molten iron (3) is started and before the input of the desulfurizing agent (4) is started, namely the temperature of the molten iron in the desulfurization treatment; and a model calculation unit (142) that estimates the S concentration in the molten iron (3) after desulfurization on the basis of current operation data and a machine learning model that represents the relationship between the temperature of the molten iron during desulfurization and the amount of the desulfurizer (4) introduced and the reaction rate constant during desulfurization on the basis of past operation data during desulfurization.
Owner:JFE STEEL CORP

Non-isothermal three-dimensional fractured core acidification numerical simulation method

The invention discloses a non-isothermal three-dimensional fractured core acidification numerical simulation method which comprises the following steps: S1, constructing a fractured core acidification numerical simulation physical model, dividing grids and endowing physical parameters; s2, calculating a fluid channeling coefficient; s3, solving a matrix and fracture pressure control equation, calculating seepage velocity and molar reaction heat, and recording current injection pressure; s4, solving a temperature control equation of the matrix, the fracture acid liquor and the rock, and calculating an effective diffusion coefficient, an acid liquor reaction rate constant and a mass transfer coefficient of the acid liquor; s5, solving a matrix and fracture acid liquor concentration control equation, and calculating the porosity, the pore throat radius, the permeability and the pore specific surface area of the current time step; and S6, judging whether the wormhole breaks through the rock core or not according to the injection pressure of the current time step, and obtaining a three-dimensional fractured rock core acidification numerical simulation result. According to the method, the three-dimensional fracture network and the non-isothermal field are deeply coupled, so that the precision of three-dimensional fractured core acidification numerical simulation is effectively improved.
Owner:SOUTHWEST PETROLEUM UNIV

Method for determining reaction rate constant of tetravalent iron and organic pollutants by using chemiluminescence method

The invention particularly relates to a method for determining a reaction rate constant of tetravalent iron and organic pollutants by using a chemiluminescence method, and belongs to the technical field of water quality detection. According to the method, on the basis of a chemiluminescence reaction between Fe (IV) and naproxen (NAP), a target organic pollutant (TrOC) is introduced, the quenching effect of the target organic pollutant on a chemiluminescence signal is measured, and a competitive kinetic model between the chemiluminescence quenching capacity (CLQC) and a secondary reaction rate constant (kFe (IV), TrOC) of Fe (IV) on the target pollutant is constructed. According to the method, the concentration of Fe (IV) does not need to be monitored in real time, and the reaction activity between Fe (IV) and various pollutants can be directly and rapidly measured only by comparing the intensity change of the chemiluminescence signals when the target pollutants exist and do not exist.
Owner:NORTH CHINA ELECTRIC POWER UNIV

A method and system for detecting heavy metal chromium pollution in water body

The present application relates to the technical field of pollution detection, in particular to a water body heavy metal chromium pollution detection method and system, the method comprising the following steps: obtaining the concentration of water body dissolved organic matter, hydrogen ion concentration, oxidation-reduction potential, temperature and initial hexavalent chromium concentration and normalizing, determining the reduction reaction rate constant according to the temperature and oxidation-reduction potential, predicting the reduction rate of hexavalent chromium, the theoretical reduction amount and the theoretical residual concentration, collecting the online electrochemical concentration and the unmanned aerial vehicle hyperspectral inversion concentration and performing difference verification, respectively correcting the electrochemical concentration and the hyperspectral concentration when there is data contradiction, and fusing the two types of correction results to judge the pollution state. In the present application, by establishing a hexavalent chromium natural evolution reference and combining multi-source observation consistency verification, the electrochemical underestimation caused by organic matter passivation and the hyperspectral overestimation caused by spectral background are identified, compensation correction and background stripping are completed, and the accuracy and reliability of chromium pollution detection in complex water bodies are improved.
Owner:广东省农业科学院农业质量标准与监测技术研究所

Prediction model for shelf life of instant fish maw product

The invention relates to an instant fish maw product shelf life prediction model, which comprises the following steps: 1, in order to research the relationship between storage quality index change and time, obtaining a chemical reaction rate by using a primary kinetic equation, and establishing an Arrhenius equation so as to predict the shelf life of a product; 2, an Arrhenius equation can reflect the relation between the change rate constant k and the thermodynamic temperature T; 3, taking a logarithm of the expression obtained in the step 2; and step 4, plotting 1 / T by using lnk to fit a linear equation with a straight line with a slope of-Ea / R and a Y-axis intercept of lnk0, namely calculating reaction activation energy Ea and a pre-factor k0, and combining a primary kinetic equation with an Arrhenius equation to obtain a shelf life prediction model. The shelf life model established by the invention provides an important reference basis for quality monitoring and shelf life research of the instant fish maw, and has practical guiding significance for production, storage and transportation of the instant fish maw.
Owner:GUANGDONG GUANZHAN NUTRITION & HEALTH TECHNOLOGY CO LTD

Preparation method of oil displacement and plugging integrated gel

The application discloses a preparation method of oil displacement and plugging integrated gel, and particularly relates to the technical field of oilfield chemicals, S1, reaction kinetics parameter solving; S2, dynamic topology network evolution simulation; S3, gel network crosslinking density calculation; S4, gel macroscopic mechanics parameter derivation; S5, pore throat scale plugging state determination. The application solves the reaction probability rate constant of initiation, chain growth, chain transfer and chemical crosslinking, and based on the dynamic simulation of the probability set starting time step promotion, realizes the recurrence of the growth of polymer chain and the network topology evolution process from the molecular reaction kinetics level. The microcosmic simulation mode starting from the chemical reaction mechanism replaces the traditional macroscopic mixing experiment, makes the formation process of the gel network transparent and traceable, and lays a foundation for deeply understanding the influence of the formula parameters on the network structure.
Owner:西安峻邦生物科技有限公司

Modularized intelligent mine wastewater treatment system

The invention relates to the technical field of water treatment, and discloses a modular intelligent mine wastewater treatment system, which comprises a data acquisition module, a data processing module and a control module, the calculation module is used for calculating a zero delay reaction rate constant by utilizing Smith estimation; the decision control module is used for determining a virtual topological structure and driving a valve matrix; the configuration module is used for mapping the physical unit to a logic position based on the chemical saturation index; and the dosing execution module is used for executing gradient collaborative dosing according to the stage number. The real-time apparent reaction rate constant with the zero-delay characteristic is solved by introducing the Smith estimation compensation algorithm, constructing the nominal model and superposing the actual observation deviation, the real working condition can be obtained at the moment of pollutant concentration fluctuation or reaction activity change, and the real-time performance of the real-time apparent reaction rate constant is improved. Therefore, the topology reconstruction decision is completed before the degradation-resistant wastewater flows through the main treatment unit, and the phenomenon that initial discharge exceeds the standard due to insufficient timeliness of traditional feedback control is avoided.
Owner:BEIJING DONGLEI HENGYE ENVIRONMENTAL PROTECTION TECH CO LTD

Carya illinoinensis kernel oil shelf life prediction model and construction method thereof

The application discloses a pecan oil shelf life prediction model and a construction method thereof. The initial peroxide value, storage temperature and terminal peroxide value of pecan oil are input into the pecan oil shelf life prediction model, so that the shelf life of cold-pressed pecan oil or hot-pressed pecan oil can be predicted. The construction method comprises the following steps: firstly, storing the oil sample at constant temperature and determining the peroxide value; secondly, substituting into a first-order reaction kinetics equation to obtain a peroxide value change rate constant; and finally, substituting into an Arrhenius equation to obtain a pecan oil peroxide value shelf life prediction model. The pecan oil shelf life prediction model provided by the application can predict the shelf life of cold-pressed or hot-pressed pecan oil stored at 20 DEG C to 60 DEG C, and the prediction accuracy can reach more than 80%, and the pecan oil shelf life prediction model has the characteristics of real-time, high efficiency and accuracy, and provides a theoretical basis for evaluating the stability and quality control of pecan oil.
Owner:JIANGSU ACAD OF AGRI SCI

Method for obtaining reaction kinetic parameters based on in-situ infrared spectroscopy

PendingCN121231415AMaterial analysis by optical meansIn situ infrared spectroscopyChemical reaction
The invention provides a method for obtaining reaction kinetic parameters based on in-situ infrared spectroscopy, which comprises the following steps: in a chemical reaction process, carrying out on-line detection on a reactant A by adopting an in-situ infrared spectrometer to obtain a curve of the absorbance of the reactant A along with time change, and obtaining a corrected molar absorption coefficient K'according to a formula 1-1; performing linear fitting on the changing curve of the reactant A according to a formula 1-2 to obtain a reaction series n of the reactant A and a corrected rate constant k '; the reaction series n of the reactant A at different temperatures and the corrected rate constant k'are obtained, linear fitting is conducted on lnk 'along with the change trend of 1 / T according to formulas 1-3, and the activation energy Ea and the corrected pre-exponential factor A' are obtained. According to the method provided by the invention, the influence of factors such as interval sampling and human factors is avoided, the calculation is simple, the obtained data is accurate, and the applicability is wider.
Owner:SHANDONG RUNBO SAFETY TECH CO LTD +1

Matching method of blast furnace ore reducibility and coke reactivity

A method for matching the reducibility of blast furnace ore with the reactivity of coke. The method uses a variety of iron ores of different qualities as raw materials and conducts a reduction degree measurement experiment using a programmed reduction furnace. A relationship between the iron ore reducibility and the activation energy in the FeO reaction rate constant is established. An unreacted core model of the FeO reduction process in the thermal reserve zone is established, and a relationship between the thermal reserve zone gas utilization rate and the ore reduction rate constant and temperature is established. Thus, a matching relationship between the ore reducibility and coke reactivity is obtained. By establishing a relationship between the ore reducibility and the reaction rate constant, and studying the effects of different quality ores and cokes on the thermal reserve zone gas utilization rate, the present invention establishes a matching system for ore reducibility and coke reactivity, which can be used to improve blast furnace gas utilization and reduce fuel ratios.
Owner:德龙钢铁有限公司

A method for obtaining reaction kinetic parameters using online reaction calorimetry

The present invention discloses a method for obtaining reaction kinetic parameters by using online reaction calorimetry technology. The present invention uses online reaction calorimetry technology to obtain a real-time heat release rate curve at a certain reaction temperature by designing an experiment, and then obtains a real-time heat conversion rate curve. Finally, simple calculation and fitting can be performed to obtain the reaction order and rate constant; then, the rate constant at the corresponding temperature is obtained by experiments at different reaction temperatures, and activation energy and pre-exponential factor can be obtained by simple calculation and fitting. The method is simple and convenient, does not require the use of professional chemical software for complex calculations, and the obtained results are highly accurate.
Owner:SHANDONG RUNBO SAFETY TECH CO LTD

Ag19Pd nano-cluster with unsaturated active sites as well as preparation method and application of Ag19Pd nano-cluster

The invention belongs to the field of crossing of nano-materials and coordination chemistry, and particularly relates to an Ag19Pd nano-cluster with unsaturated active sites and a preparation method and application of the Ag19Pd nano-cluster. The chemical formula of the nano-cluster is C141H126Ag19Cl3N18P6Pd, the chemical formula is abbreviated as Ag19Pd (dpa) 6 (dppp) 3Cl3, and the nano-cluster belongs to a triclinic system; the nano-cluster has a space group of P-1, # imgabs 0 # alpha = 80.073 (3) degrees, beta = 75.948 (3) degrees, gamma = 88.025 (3) degrees and # imgabs 1 #, and in addition, the nano-cluster has high monodispersity and stability and contains an unsaturated mu3-Ag active site. The Ag19Pd nano-cluster disclosed by the invention has an atomic-scale accurate structure and unsaturated active sites, and shows high catalytic activity in a p-nitrophenol reduction reaction after being formed with commercially available TiO2 to form a supported catalyst, the reaction rate constant is up to 1.26 min <-1 >, and the Ag19Pd nano-cluster has a wide development prospect.
Owner:ANHUI UNIVERSITY OF TRADITIONAL CHINESE MEDICINE

Method for Predicting the Reaction Rate Constant of Chlorine Oxygen Free Radicals with Dissolved Organic Matter in Water

The present invention provides a method for calculating the reaction rate constant of hydroxyl radical with dissolved organic matter in water, which can quickly and accurately calculate the reaction rate constant of hydroxyl radical with dissolved organic matter in water. A method for predicting the reaction rate constant of hydroxyl radical with dissolved organic matter in water by using a quantitative structure-activity relationship model is also disclosed. Each process of model establishment and verification in the present invention strictly complies with the OECD model construction and use guidelines. The obtained model has a high goodness of fit, good robustness and strong predictive ability. The instruments required for the determination of descriptors involved in the prediction model established in the present invention are mainly ultraviolet-visible spectrophotometer, TOC analyzer, three-dimensional fluorescence spectroscopy, etc. These instruments have been widely used to characterize DOM due to their advantages of high sensitivity, easy processing and analysis, and low cost. The selected descriptors have strong mechanistic interpretability. The obtained model has a simple form, good transparency and is easy to be programmed and popularized.
Owner:GUANGDONG UNIV OF TECH

A free radical bimolecular reaction rate constant measurement system and method

The present invention discloses a free radical bimolecular reaction rate constant measurement system and method, which relates to the field of atmospheric environment measurement technology. Free radical precursors and / or reactants are introduced into a reaction chamber, a photolysis beam is used to photolyze the free radical precursors to produce free radicals, an absorption detection module emits an absorption beam into the reaction chamber, which is absorbed by the free radicals and collects the absorption beam signal, a fluorescence detection module collects the free radicals generated by the reaction module into a fluorescence chamber, and emits a laser into the fluorescence chamber to excite the free radicals to produce a fluorescence signal and collect the fluorescence signal; the free radical concentration change is measured based on the light intensity change of the absorption beam and the free radical activity is obtained, and the free radical activity is obtained based on the change in the fluorescence signal, and the two methods are mutually verified; the free radical base activity in the absence of reactants and the free radical activity under different reactant concentrations are measured, and a linear fit is performed to obtain the free radical bimolecular reaction rate constant. The present invention solves the problem of large errors in free radical bimolecular reaction rates.
Owner:HEFEI INSTITUTE OF PHYSICAL SCIENCE CHINESE ACADEMY OF SCIENCES

Simulation device, simulation method, and simulation program

A simulation device includes a determination unit configured to compute a distance between an atom forming a first molecule and an atom forming a second molecule while performing a molecular dynamics computation, and determine whether or not the first molecule and the second molecule are in close proximity of each other, an imparting unit configured to impart a parameter for increasing a reaction probability with respect to the first molecule and / or the second molecule in a case where the determination unit determines that the first molecule and the second molecule are in close proximity of each other, an elementary reaction generation unit configured to generate an elementary reaction in a transition state, based on a chemical reaction identified in the molecular dynamics computation, and a reaction rate constant computation unit configured to compute a reaction rate constant of the generated elementary reaction.
Owner:RESONAC CORP

A method for accurately predicting the thermal decomposition process of mesophase asphalt

The present invention belongs to the technical field of high-performance carbon material preparation. The present invention discloses a method for accurately predicting the thermal decomposition process of mesophase asphalt. First, a mesophase asphalt powder sample is loaded into a thermal analyzer and three groups of tests are performed at different temperatures by changing the constant temperature time. The data of the weight loss Δw of the mesophase asphalt thermal decomposition and the constant temperature time t are obtained, and the power function Δw=Ct is obtained by fitting the data. b , and the reaction rate constant k=bC is derived; then according to the Arrhenius equation k=Aexp(‑Ea / (RT)), the activation energy Ea and pre-exponential factor A of the thermal decomposition reaction of the mesophase asphalt are obtained, and finally the decomposition reaction kinetic equation of the mesophase asphalt Δw=exp(ln(A / b)‑8.314Ea / T+blnt) is obtained. The present invention can accurately predict the thermal decomposition process of the corresponding mesophase asphalt, and provide theoretical guidance for the preparation of mesophase asphalt-based foamed carbon, mesophase asphalt-based carbon fiber and needle coke.
Owner:HU NAN DONG YING TAN CAI LIAO KE JI GU FEN YOU XIAN GONG SI

Crude oil isothermal oxidation reaction mechanism model construction method and system based on neural network, electronic equipment and storage medium

The invention provides a neural network-based crude oil isothermal oxidation reaction mechanism model construction method, which comprises the following steps: carrying out a crude oil isothermal oxidation experiment by adopting a thermogravimetric analyzer to obtain isothermal oxidation weight loss curves at different temperatures, and drawing a conversion rate change curve according to the isothermal oxidation weight loss curves; constructing different reaction kinetic models, and fitting the conversion rate change curve through the reaction kinetic models to obtain a reaction rate constant; constructing a multi-layer neural network model; the neural network model comprises an input layer, a hidden layer and an output layer which are connected in sequence; determining the weight of the neural network model according to the reaction rate constant to obtain a normalized model; and screening the reaction kinetic model through the normalized model to obtain the crude oil isothermal oxidation reaction mechanism model. According to the method, reaction kinetic parameters are converted into neural network weights and the contribution rate is quantified, so that the objectivity and precision of a crude oil isothermal oxidation reaction mechanism model are improved.
Owner:SOUTHWEST PETROLEUM UNIV +1

Method and system for predicting secondary reaction rate constant of active nitrogen free radicals and new pollutants

The invention discloses a method and system for predicting a secondary reaction rate constant of an active nitrogen free radical and a new pollutant, and the method comprises the steps: converting the new pollutant into a feature vector through a Morgan molecular fingerprint characterization method and an MACCS fingerprint characterization method; respectively inputting the two reaction rate constant prediction results into the first prediction model and the second prediction model to obtain two reaction rate constant prediction results, and carrying out weighted summation on the two prediction results to obtain a final reaction rate constant prediction result. According to the method, the k value of the reaction of the active nitrogen free radicals and the new pollutants can be accurately predicted, the cost required by an experimental method is remarkably reduced, and reliable key kinetic parameter support is provided for engineering practice of removing the new pollutants in the environment by the active nitrogen free radicals.
Owner:NANJING UNIV

Method for predicting working life of binder system and curing time required by specified curing degree

The invention belongs to the technical field of pouring explosive solid propellants, and provides a method for predicting the working life of a binder system and the curing time required by a specified curing degree, a non-isothermal DSC method is used for researching the curing dynamics of the binder system, and activation energy E, a pre-exponential factor A and a system reaction rate constant are obtained through experimental calculation; the method comprises the following steps: establishing a curing kinetic model, deducing a curing degree and curing time model equation according to the curing kinetic model, and calculating and deducing the curing degrees of the adhesive system at different curing temperatures and different curing times through the curing degree and curing time model equation. And under the condition that the curing temperature of the binder system is determined, the HTPB / IPDI binder system takes TECH or DBTDL as a catalyst, a curing degree and curing time model equation is established, the curing degrees at different times are calculated and estimated, and the pot life of the system is calculated.
Owner:CHENGDU TECH UNIV

Proton transfer reaction time-of-flight mass spectrometer calibration method based on mass-to-charge ratio

The invention provides a mass-to-charge ratio-based proton transfer reaction time-of-flight mass spectrometer calibration method, and the method comprises the steps: S1, obtaining a function relation between the sensitivity of each standard gas group and the charge ratio of a corresponding protonation product, each standard gas group independently comprises organic matter gases belonging to the same category but different specific categories; s2, respectively substituting the mass-to-charge ratios of the protonated products of different gas components in the gas to be detected into the function relationship of the respective corresponding standard gas group, and calculating to obtain the respective sensitivity of the different gas components in the gas to be detected; and S3, calculating the concentration of the gas component in the gas to be detected according to the respective peak response intensity and sensitivity of different gas components in the gas to be detected. According to the method, the reaction rate constant between the volatile organic compound and the hydrated hydrogen ions does not need to be obtained in advance, and the quantitative analysis efficiency of the proton transfer reaction time-of-flight mass spectrometer in a complex environmental sample is remarkably improved.
Owner:RES CENT FOR ECO ENVIRONMENTAL SCI THE CHINESE ACAD OF SCI

Method for predicting selective oxidation rate of pollutants based on proton coupled electron transfer model

The invention discloses a method for predicting the selective oxidation rate of pollutants based on a proton coupled electron transfer model. The method comprises the following steps: acquiring target proton activity and target pollutant concentration in a target pollutant environment; based on the target proton activity, determining a proton coupling electron transfer model expression corresponding to the target pollutant; based on the target proton activity and a proton coupling electron transfer model expression corresponding to the target pollutant, determining a target dynamic apparent rate constant k corresponding to the target pollutant under the target proton activity; determining a target reaction kinetic expression corresponding to the target pollutant; and substituting the target pollutant concentration and the target kinetic apparent rate constant k into the corresponding target reaction kinetic expression, and determining the selective oxidation rate of the target pollutant in the target pollution environment. According to the scheme, the influence of the proton activity on the oxidation rate is fully considered, the oxidation rate of the pollutants is predicted based on the proton coupling electron transfer model, and the environmental protection efficiency is improved.
Owner:SOUTHWEST UNIV

Method and system for optimizing degradable tableware material formulation

PendingCN122290827AHydrogen-Ion ConcentrationsDiffusion theory
This invention relates to the field of computer-aided process design technology, specifically to a method and system for optimizing the formulation of biodegradable tableware materials. The method includes the following steps: generating equilibrium molecular conformations based on atomic coordinates and calculating initial formulation component parameters; converting modulus parameters to generate theoretical elastic recovery strain parameters; mapping models to calculate deformation and marking diffusion characteristic length parameters; calculating diffusion coefficients and flux parameters to update local hydrogen ion concentration indices; updating reaction rate constants and integrating them to generate finalized formulation structural parameters. In this invention, a microscopic molecular dynamics model is constructed to analyze interface voids to quantitatively assess compatibility; relaxation time spectra are used to invert elastic recovery strain to predict deformation risk; autocatalytic reaction and diffusion theories are combined to track hydrogen ion concentration evolution; a dynamic mapping between degradation and failure is established; and full life-cycle verification is completed in a virtual environment, significantly shortening the R&D cycle and reducing trial-and-error costs.
Owner:SINCERE ECO TECH CO LTD

Electrochemical auxiliary material surface functional group regulation and control method

The invention relates to an electrochemical auxiliary material surface functional group regulation and control method which comprises the following steps: applying a control potential to a material in an electrochemical system, so that a non-uniform charge distribution region is formed on the surface of the material, reaction activity difference is generated on an interface, and a functional group reaction is limited to only occur in a potential stable section; the electric potential fluctuation in unit area is smaller than a set threshold value; a functional group precursor is introduced into a limited region, a directional electrochemical reaction is carried out under the condition of applying potential, and the generated functional group moves towards a region with low energy potential along a potential gradient under the action of interface charge migration, so that stable adsorption is realized in the region; determining the type of a target functional group formed by the site according to the local electrochemical parameters of the functional group generation site; when two or more than two functional group precursors exist in the system, a priority rule is established based on a reaction potential window, an interface reaction rate constant and adsorption affinity of a material to the precursors, a first preferred reaction path is selected, and other reaction channels are blocked.
Owner:GUIZHOU RADIO & TV UNIV

A method for the preparation of trivalent cobalt and the determination of the second-order reaction rate constant of reactants

The present invention discloses a method for preparing trivalent cobalt. The method comprises the following steps: Prepare a 10 mL solution containing 0.1 - 0.15 M CoSO4 and 5 M H2SO4, and place it in a glass bottle; Add a stirring rotor, place it on a magnetic stirrer under a constant temperature ice bath at 0 °C and mix for 10 minutes, and then start electrolysis for 10 minutes; After the electrolysis is completed, a dark blue-green Co(III) stock solution is obtained, and then it is immediately stored in a refrigerator at -20 °C. The beneficial effects achieved by the present invention are that the preparation of trivalent cobalt and the reaction system with reactants are simple, the interference of generating other secondary active substances can be effectively excluded, the detection process is simple, the detection result is accurate, at the same time, the detection cost is low and the precision is high, which has important value for the research of high-valence transition metals.
Owner:SUN YAT SEN UNIV