A method and system for calculating the concentration of products after pyrolysis of gas molecules
A technology of gas molecules and products, applied in the direction of chemical process analysis/design, etc., can solve the problems of high cost and low efficiency
Active Publication Date: 2019-08-30
YUNNAN POWER GRID CO LTD ELECTRIC POWER RES INST
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[0005] This application provides a method and system for calculating the concentration of products after pyrolysis of gas molecules, so as to solve the problems of high cost and low efficiency of existing test detection
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[0032] The technical solutions in the embodiments of the present application are clearly and completely described below in conjunction with the accompanying drawings in the present application. Obviously, the described embodiments are only part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in this application, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts fall within the protection scope of the present invention.
[0033] In the following description, a lot of specific details are set forth in order to fully understand the application, but the application can also be implemented in other ways that are different from the description again, and those skilled in the art can do similar without violating the connotation of the application Generalization, therefore, this application is not limited by the specific examples disclosed below.
[0034] see figure 1 , figure 1 ...
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The invention provides a method and a system for calculating the concentrations of pyrolytic products of gas molecules. The method comprises the steps that the density functional theory is utilized tocalculate bond energy of all chemical bonds of all the gas molecules in reactants; according to the bond energy of the chemical bonds, transition states of the gas molecules in the thermal reaction process are obtained; the intrinsic reaction coordinate theory is adopted to verify whether the transition states can connect the reactants and the products; if the transition states pass verification,the chemical reaction rate of the gas molecules in the pyrolytic reaction is calculated based on the transition state theory; if the transition states do not pass verification, the step is ended; andthrough basic physical properties of the reactants and the chemical reaction rate obtained through calculation, the concentrations of all the products obtained after the pyrolytic reaction of the gasmolecules are obtained through calculation. Through the method, before an experiment, electronic structures of the molecules are predicted first, the concentrations of various substances obtained after the pyrolytic reaction of the gas molecules are calculated, and a basis is provided for the experiment subsequently.
Description
technical field [0001] The present application relates to the field of calculation of gas molecules, in particular to a method and system for calculating the concentration of products after pyrolysis of gas molecules. Background technique [0002] Pyrolysis reaction is a reaction process in which substances are decomposed by heating. Many inorganic substances and organic substances will undergo decomposition reactions when heated to a certain extent. The pyrolysis reaction of gas molecules is widely used in engineering, and the accurate determination of pyrolysis products has important theoretical and engineering values. [0003] Generally speaking, the pyrolysis reaction of inorganic substances is relatively simple; when organic substances are pyrolyzed, the product composition is often more complicated due to side reactions. Gas insulation or arc extinguishing medium (such as sulfur hexafluoride, air, carbon dioxide, etc.) Toxic substances, there are similar problems in ...
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IPC IPC(8): G16C20/10
Inventor 邓云坤马仪王达达赵虎张少泉陈晓云
Owner YUNNAN POWER GRID CO LTD ELECTRIC POWER RES INST