36 results about "Reaction rate constant" patented technology

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

The invention discloses an atmospheric reaction kinetic parameter intelligent prediction method and system fusing multilevel quantum chemical characterization. The method comprises the following steps: acquiring experimental measurement data, respectively acquiring a descriptor table data set and a plurality of quantum chemistry descriptors according to the experimental measurement data, further respectively acquiring a new feature set serving as model input and a reaction rate constant data set serving as model output, and then acquiring an optimal machine learning model according to the input and the output, and the optimal machine learning model is used for predicting the reaction rate constant of the reaction of the organic compound to be detected and the hydroxyl radical. According to the method, parallel training is carried out by integrating models of multiple decision trees, the complex nonlinear relation between molecular structure parameters and reaction kinetics is effectively analyzed, compared with a traditional regression model, the analysis capacity of high-dimensional data such as interpretable quantum chemistry descriptors is remarkably improved, and the calculation complexity is greatly reduced while the prediction precision is guaranteed.

The invention discloses a free radical bimolecular reaction rate constant measuring system and a free radical bimolecular reaction rate constant measuring method, and relates to the technical field of atmospheric environment measurement. Free radical precursors and / or reactants are introduced into a reaction cavity, and photolysis light beams are used for photolysis of the free radical precursors to generate free radicals; the absorption detection module emits absorption light beams to the reaction cavity, the absorption light beams are absorbed by free radicals and collect absorption light beam signals, and the fluorescence detection module collects the free radicals generated by the reaction module into the fluorescence cavity, emits laser to the fluorescence cavity to excite the free radicals to generate fluorescence signals and collects the fluorescence signals; the free radical concentration change is measured according to the light intensity change of the absorbed light beam, the free radical activity is obtained, the free radical activity is obtained according to the change of the fluorescence signal, and the two modes are mutually verified; measuring free basic substrate activity without reactants and free radical activity under different reactant concentrations, and performing linear fitting to obtain a bimolecular reaction rate constant of the free radicals. The method solves the problem that the error of the free radical bimolecular reaction rate is large.

The application discloses a method for calculating chemical reaction time under adiabatic conditions, comprising determining physical property parameters and kinetic parameters of a reaction system; calculating adiabatic temperature rise of the reaction system, and establishing a linear relationship between temperature and conversion rate; based on the Arrhenius formula, a functional relationship between the reaction rate constant and the conversion rate is established; according to the reaction order, a numerical integral expression of the reaction time is constructed; and the reaction time is solved by using a numerical integral method. The method can make the calculation result more consistent with the actual adiabatic reaction process, and has higher accuracy, and is suitable for different reaction orders, so that engineering and technical personnel can perform corresponding calculation for specific reaction systems, assist relevant personnel to more accurately judge emergency response time, and take emergency response measures corresponding to the reaction time. The application also discloses a calculation system for chemical reaction time under adiabatic conditions and a storage medium, which have the same advantages as the above method.

The invention provides an antioxidant screening method and device, electronic equipment and a computer readable storage medium, and relates to the field of high polymer materials, the screening method comprises the following steps: obtaining molecular structures and antioxidant evaluation parameters of a plurality of candidate first antioxidants, the antioxidant evaluation parameters comprising Gibbs free energy barriers and reaction rate constants; based on the molecular structure and the anti-oxidation evaluation parameters of each first antioxidant, evaluating each first antioxidant by using a pre-trained antioxidant evaluation model to obtain the anti-oxidation evaluation performance of each first antioxidant, the input of the antioxidant evaluation model including the molecular structure and the anti-oxidation evaluation parameters, the output of the antioxidant evaluation model comprises antioxidant evaluation performance; and based on the antioxidant evaluation performance of each first antioxidant, selecting a target antioxidant meeting a target performance requirement from the plurality of candidate first antioxidants. The screening efficiency and accuracy of the antioxidant can be improved.

The invention relates to a method for predicting sulfur content of heavy oil hydrogenated oil, which comprises the following steps of: calculating characteristic factors and reaction rate constants of a heavy oil raw material for hydrodesulfurization reaction according to specific characteristic properties of the heavy oil raw material, and obtaining the predicted sulfur content of the hydrogenated oil according to a reaction kinetic equation. By adopting the method disclosed by the invention, the sulfur content of the heavy oil hydrogenation generated oil can be accurately predicted.

The invention discloses a dynamic modeling method for a carbon capture system based on intelligent estimation of reaction kinetic parameters, and belongs to the technical field of carbon capture. On the basis of a double-deep neural network structure, an Arrhenius equation and a primary reaction kinetic equation are respectively embedded into a grid result calculation and loss function, so that a physical information neural network model for realizing intelligent estimation of a reaction rate constant is formed; and in combination with an estimated value output by the physical information neural network and a carbon capture system mechanism model based on a constitutive equation, a carbon capture system'data driving + mechanism 'model considering nonlinear dynamic characteristics of reaction kinetic parameters is constructed. According to the method, the reaction dynamic characteristics of the carbon capture system in the actual operation process are fully considered, and the adaptability and precision of the carbon capture system model in the complex industrial environment can be improved.