35 results about "Chemical reaction model" patented technology

The invention discloses a simulating and forecasting method for fluid-heating oil-shale in-situ mining. The method includes the steps that a kerogen pyrolysis chemical reaction model is established; the unknown number in the kerogen pyrolysis chemical reaction model is determined; an oil-shale in-situ mining model for simulating unknown number changes is established; the oil-shale in-situ mining model is subjected to numerical solution, so that simulating and forecasting of the fluid-heating oil-shale in-situ mining are carried out. According to the simulating and forecasting method, changes of the oil and gas yield following time can be calculated, and the whole production process is conveniently understood on the scene in real time; a data support and analysis means can be provided for scene fluid-heating oil-shale in-situ mining, and the oil-shale mining efficiency is improved.

An system for improved modeling of chemical and biological systems includes a graphical user interface accepting user commands and input for constructing a model of a biological system or a chemical reaction. The system also includes a simulation engine accepting as input said constructed model of the chemical reaction or biological system and generating as output dynamic behavior of the modeled biological system or chemical reaction. An analysis environment communicates with the simulation engine and displays the dynamic behavior.

The invention discloses a simplified-reaction model calculation method of alternative fuel of RP-3 aviation kerosene, and belongs to the technical field of aviation propulsion. According to the method, chemical-reaction mechanism simplification methods such as steady-state approximation, partial equilibrium, sensitivity analysis and path analysis are adopted, starting from selection of the alternative fuel of the RP-3 aviation kerosene and detailed chemical-reaction mechanisms thereof, a highly efficient calculation method of constructing simplified chemical-reaction mechanisms is given, and asimplified chemical-reaction model of the alternative fuel of the RP-3 aviation kerosene is constructed. The simplified reaction mechanisms which are of the alternative fuel of the RP-3 aviation kerosene and are constructed by the method are high in calculation efficiency, are accurate in results, can be directly used in numerical simulation of combustion flow fields, and provide effective technical support for design and analysis of a hypersonic propulsion system.

The invention relates to the technical field of diesel engine aftertreatment system control, and particularly discloses a method for diagnosing abnormal concentration of a urea solution of an SCR system. The method comprises the steps that whether an enabling condition is met or not is detected; when the enabling condition is met, integral operation is carried out on upstream and downstream NOx sensor measurement values of the SCR system, and meanwhile integral operation is carried out on an NOx value calculated by an SCR chemical reaction model; according to the result of integral operation on the upstream NOx sensor measurement value of the SCR system, whether the accumulated value of the SCR upstream NOx mass flow exceeds a preset threshold value or not and whether the accumulated timeexceeds preset time or not are judged; if the accumulated value of the SCR upstream NOx mass flow exceeds the preset threshold value and the accumulated time exceeds the preset time, the difference value between the accumulated value of the SCR upstream NOx sensor mass flow and the accumulated value of the mass flow calculated by the SCR chemical reaction model is calculated; and according to whether the difference value exceeds a preset difference value or not, whether the concentration of the urea solution of the SCR system is abnormal or not is judged. According to the method for diagnosingabnormal concentration of the urea solution of the SCR system, diagnosis of abnormal concentration of the urea solution can be achieved.

The invention discloses a one-dimensional simulation method for predicting cement kiln clinker quality. The method comprises steps of (1) collecting relative information of a rotary kiln, to which clinker quality is to be predicted, (2), building a one-dimensional mathematic model in the cement rotary kiln, (3) collecting practical production part data of the cement rotary kiln as a border condition of the mathematic model, (4) calculating change conditions of smoke temperature, material temperature of the rotary kiln, a material bed height, wall surface temperature, material chemical components and clinker mineral contents along with the length change of the rotary kiln according to the one-dimensional mathematic model and the border condition, and (5) optimizing and adjusting the practical production operation according to the prediction result. According to the simulation result in the (4) step, the predicted clinker quality is contents of f-CaO, and C3S, C2S, C3A and C4AF. In the (2) step, the process innovatively provides a pulverized coal firing model and comprises a heat transmission module, a material bed motion model and a clinker mineral material chemical reaction model.

The invention provides a method for estimating activity of a catalyst in a denitration device of a coal-fired boiler. The method is characterized in that in the activity estimation process, the online operation parameters and data of a data collecting system are utilized, the catalyst periodic test data and the denitration process and structure parameters are combined, a chemical reaction model in the denitration process is used for estimating the denitration efficiency, and the activity of the denitration catalyst is estimated according to the denitration efficiency; if the activity of the catalyst is in the activity deactivating area (about 50%), a catalyst replacement plan is considered; for the catalyst replacement plan, the local catalyst activity condition is obtained according to the nitrogen oxide concentration distribution estimation, ammonia spraying accumulation computing, design parameters of a denitration system, and equivalent methods, and a to-be-replaced area is determined. A local replacement plan for the catalyst activity estimation model is favorable for improving the utilization efficiency of the catalyst, the cost is reduced, and the service life of the denitration catalyst of a thermal power plant is prolonged.

The invention discloses a carbon steel pipeline CO2 solution corrosion rate prediction method based on computational fluid mechanics. The method comprises the following steps that: firstly, establishing a CO2 aqueous solution flow model; then, establishing a CO2 aqueous solution corrosion chemical reaction model; thirdly, establishing a CO2 aqueous solution corrosion CO2 aqueous solution corrosion electrochemical reaction model; and finally, predicting a carbon steel pipeline CO2 solution corrosion rate. By use of the method, a computational fluid mechanics technology is used for coupling processes including flowing, mass transfer, wall surface electrochemical reaction and the like to which a CO2 corrosion process relates to carry out simulated analysis, a corrosion rate is calculated according to a wall surface Fe2+molar flow rate so as to realize the CO2 solution corrosion rate prediction in a complex pipeline structure. The method can be suitable for any complex flow structure and has the characteristics of being low in cost, wide in applicability, high in efficiency and the like.

The invention relates to a measuring method of kinetic parameter change rules of an after-service SCR (selective catalytic reduction) denitrification system catalyst, which comprises the following steps: establishing an SCR catalyst activity detection experiment table, cutting off a test sample block from the whole in-service catalyst block in site, putting the test sample block in a reactor, and setting experimental parameters for all experiments, including reactor internal temperature, experiment gas introduction amount and ammonia-nitrogen ratio; and simulating the chemical reaction process of the in-service SCR denitrification system catalyst, establishing a chemical reaction model of the catalyst in the reactor, calculating the kinetic parameters of the catalyst, and fitting to obtain a kinetic parameter change rule curve chart for predicting the kinetic parameter change rules of the catalyst. The technique provided by the invention can provide technical support for establishment of a power plant SCR denitrification system operation regulation scheme.

The invention relates to a modeling method for a dynamic mechanism model of alkyl aromatics liquid-phase oxidation. The invention is based on a free radical chain type reaction mechanism, simplifies the reaction path of alkyl aromatics liquid-phase oxidation, builds the dynamic mechanism model of alkyl aromatics liquid-phase oxidation, utilizes an internal mapping Newton method and iterates the adoption of conjugate gradient method for pretreatment every time to estimate parameters with which the dynamic model is involved, so as to realize the correct fitting and prediction of the model for actual data. The modeling method simplifies a chemical reaction model of alkyl aromatics liquid-phase oxidation, decreases model parameters, reduces the difficulty of estimating parameters, and provides convenience for industrial application. Moreover, the model has higher precision of fitting and predicting experimental data, thereby having good practicality. In addition, the modeling method is applicable to build the dynamic models of alkyl aromatics liquid-phase oxidation in different species, which has extensive applicability.

The invention relates to a simulation prediction method for PEMS emission of a whole vehicle based on universal characteristics of an engine. The method comprise: carrying out coupling control on a CRUISE whole vehicle model, a postprocessor BOOST chemical reaction model, a urea injection control model, an engine pedestal and a whole vehicle postprocessor temperature difference model; constructinga PEMS road spectrum; exporting rotating speed torque information and actual environment information of the engine; performing interpolation processing to obtain original exhaust gas components, exhaust gas flow and exhaust gas temperature initial values of the PEMS road spectrum engine; carrying out transfer function processing to obtain optimized values of original exhaust gas components and exhaust gas flow of the engine; correcting the processor temperature; and calculating exhaust gas components and exhaust gas flow data at the outlet of the SCR catalyst, and the ammonia storage capacityand the urea injection capacity of the SCR catalyst. According to the method, the engine emission development test cost can be reduced, the project development period can be shortened, and the simulation prediction speed and precision are improved.

The invention relates to a measuring method of denitrification property change rules of an SCR (selective catalytic reduction) denitrification system catalyst, which comprises the following steps: establishing an SCR catalyst activity detection experiment table, cutting off a test sample block from the whole in-service catalyst block in site, putting the test sample block in a reactor, and setting experimental parameters for all experiments, including reactor internal temperature, experiment gas introduction amount and ammonia-nitrogen ratio; and simulating the chemical reaction process of the in-service SCR denitrification system catalyst, establishing a chemical reaction model of the catalyst in the reactor, calculating the kinetic parameters of the catalyst, and drawing a denitrification efficiency change curve of the catalyst according to the kinetic parameters and corresponding experimental parameters. The technique provided by the invention can provide technical support for establishment of a power plant SCR denitrification system operation regulation scheme.

The invention discloses a thermogravimetric analysis method used for identifying a low-temperature cigarette safe temperature window. The method is characterized in that low temperature cigarette is subjected to heating pyrolysis in a thermal gravimetric analyzer to obtain the thermal analysis curve information and escaped component information of the low temperature cigarette, and the informationcan be integrated to identify the safe temperature window of the low-temperature cigarette. The method establishes a thermal chemical reaction model by conjecturing a pyrolysis reaction mechanism ofthe low temperature cigarette and a target flue gas component generation mechanism, the method for promotion of benefit component generation and generation of harmful substance generation can be researched, and a low-temperature cigarette pyrolysis reaction is orderly carried out according to an ideal direction under a controllable state.

The invention belongs to the technical field of oil and gas field development, and provides a method for evaluating the influence of carbon dioxide flooding salt deposit precipitation on recovery efficiency. On the basis of theoretical analysis and experimental research on salt deposit precipitation caused by CO2 flooding, a one-dimensional numerical model is established by using numerical simulation software, and a core CO2 flooding experiment is simulated. By using a chemical reaction model, the influence of salt deposit precipitation on the core in the CO2 flooding process is considered. Parameters are continuously adjusted in the numerical model, and correction is carried out by using a physical model experiment result. A one-dimensional model of salt deposit precipitation in the CO2 flooding process suitable for a research sample is established, and the influence of salt deposit precipitation on the final recovery efficiency is analyzed. Therefore, whether the influence of salt deposit precipitation needs to be considered in subsequent recovery efficiency prediction can be determined, recovery efficiency prediction is facilitated, and the accuracy of prediction is improved.

The invention discloses an interactive yield optimization method and system based on a recurrent neural network, belongs to the technical field of chemical reaction yield optimization, and aims to solve the technical problem of how to obtain a relatively high chemical reaction yield on the premise of reducing the experiment cost. Comprising the following steps: acquiring various experimental condition parameters; simulating a current chemical reaction through a mixed Gaussian density function to obtain a reaction yield; constructing a chemical reaction model based on the recurrent neural network model; and initializing a historical data set, training the chemical reaction model by taking the encoded experimental condition parameters and the corresponding chemical reaction yield as current experimental condition parameters and corresponding reaction yield, outputting experimental condition parameters of the next round as target experimental parameters, and performing a chemical experiment based on the target experimental condition parameters. The obtained reaction yield is used as a target reaction yield; and under the condition that the target reaction yield reaches a threshold value, carrying out multiple rounds of training on the chemical reaction model.

The invention relates to a thermochemical unbalanced flow field data calculation method and device utilizing GPU acceleration. The method comprises the following steps of: ; the method comprises the following steps: reading preset grid data, a chemical reaction model and an initial incoming flow condition through a CPU; storing in a global memory; the method comprises the following steps: readinggrid data and initial incoming flow conditions from a global memory through a GPU; grid point calculation in a preset flow field area is carried out; calculating a result and an initial incoming flowcondition according to the grid points; updating boundary conditions, reading a chemical reaction model from a global memory through a GPU (Graphics Processing Unit), calculating a chemical reaction source item according to the chemical reaction model and the initial incoming flow condition, iteratively calculating flow field data by the GPU according to the chemical reaction source item, a boundary condition and a preset flux calculation format, and storing the flow field data into the global memory by the GPU; and the CPU reads the flow field data from the global memory and outputs the flowfield data. By adopting the method, the flow field data calculation efficiency can be improved.

The invention discloses a method for simplifying a combustion reaction mechanism model of an alternative fuel, dimethyl ether, of an internal combustion engine, and particularly relates to a method for simplifying a chemical reaction mechanism model by adopting a direct relation graph method, a sensitivity analysis method, an isomerism method, a singular perturbation calculation method and a diffusion species binding method. Starting from a detailed chemical reaction mechanism model of the internal combustion engine alternative fuel dimethyl ether, a simplified chemical reaction model for constructing the dimethyl ether internal combustion engine alternative fuel is disclosed. The simplified mechanism model obtained by the internal combustion engine alternative fuel dimethyl ether combustion chemical reaction mechanism simplifying method is high in calculation efficiency and accurate in result. The method can be directly used for numerical simulation of the alternative fuel dimethyl ether combustion flow field of the internal combustion engine, and provides effective technical support for numerical analysis of the internal combustion engine.

The invention relates to a measuring method of kinetic parameters of an SCR (selective catalytic reduction) denitrification system catalyst in an ammoxidation state, which comprises the following steps: establishing an SCR catalyst activity detection experiment table, cutting off a test sample block from the whole in-service catalyst block in site, putting the test sample block in a reactor, and setting experimental parameters for all experiments, including reactor internal temperature, experiment gas introduction amount and ammonia-nitrogen ratio; and simulating the chemical reaction process of the in-service SCR denitrification system catalyst, establishing a chemical reaction model of the catalyst in the reactor, calculating the kinetic parameters of the catalyst, setting the kinetic parameters as the initial values of the catalyst kinetic parameters, and carrying out stepwise regression optimization on the initial values of the catalyst kinetic parameters by using ammoxidation kinetic parameters, thereby obtaining the kinetic parameters of the catalyst in the ammoxidation state. The technique provided by the invention can provide technical support for establishment of a power plant SCR denitrification system operation regulation scheme.

The invention discloses a computing method for collision frequencies under different temperatures in a flow field model. A 7-component Park-85 air chemical reaction model and a double-temperature model are employed. A flow field around a hypersonic aerocraft is simulated, thereby obtaining a coordinate of each flow field node position and particle number density and electron temperature distribution data of corresponding positions; data extraction is carried out on corresponding momentum transfer cross section graphs under different electron volt energy of each component, thereby obtaining momentum transfer cross section data under different electron volt energy of each component; the momentum transfer cross section graph of each component is drawn and polynomial fitting is carried out; and electron and neutral particle collision frequencies of the corresponding positions of the flow field are obtained according to the obtained momentum transfer cross sections of neutral particles, theelectron temperatures and particle number density of each component. In a process of practically calculating plasma collision frequencies, the process is relatively rapid, efficient and accurate.

The invention relates to the technical field of diesel engine aftertreatment system control, and specifically discloses a method for diagnosing the abnormal concentration of urea solution in an SCR system, which includes: detecting whether the enabling condition is met; Downstream NO x Integral operation is performed on the measured value of the sensor, and at the same time, the NO calculated by the SCR chemical reaction model x value for integral operation; according to the upstream NO of the SCR system x The result of the integral calculation of the sensor measurement value is used to judge the SCR upstream NO x Whether the cumulative value of mass flow exceeds the preset threshold, and whether the cumulative time exceeds the preset time; if both exceed, calculate the SCR upstream NO x The difference between the mass flow cumulative value of the sensor and the mass flow cumulative value calculated by the SCR chemical reaction model; according to whether the difference exceeds the preset difference, it is judged whether there is an abnormality in the concentration of the urea solution in the SCR system. The method for diagnosing the abnormal concentration of the urea solution in the SCR system provided by the invention can realize the diagnosis of the abnormal concentration of the urea solution.

A one-dimensional simulation method for predicting calcination quality of clinker in a rotary cement kiln, the method comprising: (1) acquiring relevant information concerning a rotary kiln, the clinker calcination quality of which is to be predicted; (2) establishing a one-dimensional mathematical model of the interior of the rotary cement kiln, which comprises a pulverized coal combustion model, a heat transfer model, a material bed movement model and a clinker mineral chemical reaction model; (3) acquiring data of the actual production of the rotary cement kiln as boundary conditions of the mathematical model ; (4) calculating and obtaining, according to the one-dimensional mathematical model and the boundary conditions, changes in smoke temperature, material temperature, material bed height, wall temperature, material chemical composition and clinker mineral content in the rotary kiln as the length of the rotary kiln; (5) according to the simulation results in step (4), the predicted clinker quality being contents of f‑CaO at a kiln outlet and C3S, C2S, C3A, and C4AF minerals, and optimizing and adjusting, according to the prediction results, the actual production operation.

The invention discloses a method for constructing a microscopic reaction model in a polycrystalline silicon efficient deposition process, and the method comprises the following steps: a, constructing a microscopic distribution state of gas and a microscopic distribution state of atoms on the surface of a silicon rod; b, constructing a simulation box, and introducing gas into the simulation box to obtain a preliminary chemical reaction model; c, optimizing the chemical reaction model; d, fixing all atoms in a unit cell layer at the bottom end of the Si substrate in the chemical reaction model to complete the construction of the chemical reaction model. According to the invention, through a mode of fixing the Si unit cell layer, the problem that the Si substrate cannot keep a stable configuration at a high temperature and is easy to agglomerate is effectively solved; a Si substrate (Si supercell) is constructed in a mode of periodically repeating Si unit cells, and continuous and uninterrupted Si rod surface simulation is realized. The chemical reaction model construction method is suitable for the chemical vapor deposition process of polycrystalline silicon, and is also suitable for the gas-solid two-phase modeling process of other chemical vapor deposition processes.

The invention discloses a method for simulating and predicting in-situ mining of fluid heating oil shale. The method comprises: establishing a kerogen pyrolysis chemical reaction model; determining unknowns in the kerogen pyrolysis chemical reaction model; An in-situ mining model of oil shale for simulating the change of the unknown is established; numerical solution is performed on the in-situ mining model of oil shale to simulate and predict the in-situ mining of fluid heating oil shale. According to the method of the invention, the change of oil and gas production with time can be calculated, which is convenient for real-time understanding of the whole production process on site. The method according to the invention can provide data support and analysis means for in-situ mining of on-site fluid heating oil shale, and improves oil shale mining efficiency.

The invention belongs to the field of numerical simulation of combustion disciplines, and relates to a method for simplifying a large-scale detailed chemical reaction model of high-carbon fuel. A large-scale detailed chemical reaction model of high-carbon fuel is simplified, and a simplified reaction kinetic model meeting multi-dimensional combustion simulation in terms of precision and scale at the same time is obtained. According to the method, a sub-model / reaction class is taken as an object to simplify the large-scale detailed chemical reaction model of high-carbon fuel, the number of input variables is greatly reduced, the calculation time of global sensitivity analysis is shortened, and application of the global sensitivity analysis to the large-scale detailed chemical reaction model becomes possible.

The invention discloses a carbon steel pipeline CO2 solution corrosion rate prediction method based on computational fluid mechanics. The method comprises the following steps that: firstly, establishing a CO2 aqueous solution flow model; then, establishing a CO2 aqueous solution corrosion chemical reaction model; thirdly, establishing a CO2 aqueous solution corrosion CO2 aqueous solution corrosion electrochemical reaction model; and finally, predicting a carbon steel pipeline CO2 solution corrosion rate. By use of the method, a computational fluid mechanics technology is used for coupling processes including flowing, mass transfer, wall surface electrochemical reaction and the like to which a CO2 corrosion process relates to carry out simulated analysis, a corrosion rate is calculated according to a wall surface Fe2+molar flow rate so as to realize the CO2 solution corrosion rate prediction in a complex pipeline structure. The method can be suitable for any complex flow structure and has the characteristics of being low in cost, wide in applicability, high in efficiency and the like.

The invention discloses a thermogravimetric analysis method used for identifying a low-temperature cigarette safe temperature window. The method is characterized in that low temperature cigarette is subjected to heating pyrolysis in a thermal gravimetric analyzer to obtain the thermal analysis curve information and escaped component information of the low temperature cigarette, and the informationcan be integrated to identify the safe temperature window of the low-temperature cigarette. The method establishes a thermal chemical reaction model by conjecturing a pyrolysis reaction mechanism ofthe low temperature cigarette and a target flue gas component generation mechanism, the method for promotion of benefit component generation and generation of harmful substance generation can be researched, and a low-temperature cigarette pyrolysis reaction is orderly carried out according to an ideal direction under a controllable state.

The invention provides a method for estimating activity of a catalyst in a denitration device of a coal-fired boiler. The method is characterized in that in the activity estimation process, the online operation parameters and data of a data collecting system are utilized, the catalyst periodic test data and the denitration process and structure parameters are combined, a chemical reaction model in the denitration process is used for estimating the denitration efficiency, and the activity of the denitration catalyst is estimated according to the denitration efficiency; if the activity of the catalyst is in the activity deactivating area (about 50%), a catalyst replacement plan is considered; for the catalyst replacement plan, the local catalyst activity condition is obtained according to the nitrogen oxide concentration distribution estimation, ammonia spraying accumulation computing, design parameters of a denitration system, and equivalent methods, and a to-be-replaced area is determined. A local replacement plan for the catalyst activity estimation model is favorable for improving the utilization efficiency of the catalyst, the cost is reduced, and the service life of the denitration catalyst of a thermal power plant is prolonged.

The invention relates to a distributed collaborative optimization control test platform and belongs to the synchronous control simulation technological field. The platform is characterized in that thedistributed collaborative optimization control test platform comprises test zones arranged at intervals; a plurality of reactors and pneumatic valves (4) are arranged in each of the test zones; raw material tanks and a product tank (1) are arranged in the two test zones respectively; the output ends of the raw material tanks are connected with the reactors through pipelines; the reactors are connected with the product tank or other reactors; stirrers are arranged in the raw material tanks and the reactors; the distributed collaborative optimization control test platform is also provided witha plurality of transmitters respectively connected into the raw material tanks and the reactors; and the distributed collaborative optimization control test platform is further provided with a controlsystem. According to the distributed collaborative optimization control test platform of the invention, different models are established through the control system according to different chemical reactions; and distributed controllers are adopted to realize the distributed control of the stirrers in the raw material tanks and the reactors, so that the chemical reaction models can be verified.

A distributed collaborative optimization control test platform belongs to the technical field of synchronous control simulation. It is characterized in that: it includes a test area set at intervals, and a plurality of reaction kettles and pneumatic valves (4) are respectively arranged in the test area, and raw material tanks and product tanks (1) are also arranged; the output ends of the raw material tanks are connected by pipelines Reactor, the reactor is connected to the product tank or another reactor, agitators are installed in the raw material tank and the reactor, and several transmitters are respectively connected to the raw material tank and the reactor; a control system is also provided. Through this distributed collaborative optimization control test platform, according to different chemical reactions, the control system resumes different models, and then by setting the distributed controller, the distributed control of the raw material tank and the agitator in the reactor is realized, and the control system is realized. Validation of chemical reaction models.