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Method and system for searching for lowest reaction path of chemical reaction

A technology of chemical reaction and reaction path, applied in the direction of chemical process analysis/design, etc., can solve the problem of inability to connect reactants or products, and achieve the effect of small code amount

Pending Publication Date: 2021-11-12
SHANGHAI UNIV
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  • Claims
  • Application Information

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Problems solved by technology

[0005] In order to solve the problems of the prior art, the object of the present invention is to overcome the deficiencies of the prior art, and provide a method and system for searching the lowest reaction path of a chemical reaction, from the transition state to the reactant and the product on the existing potential energy surface. A method of side-searching the lowest reaction path to overcome the shortcomings of MEP that cannot connect reactants or products

Method used

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Embodiment 1

[0031] In this embodiment, a method for searching the lowest reaction path of a chemical reaction includes the following steps:

[0032] (1) Optimize the geometric configuration of the transition state and confirm it as a first-order saddle point on the potential energy surface;

[0033] (2) Define the reaction coordinate ξ according to the geometric configuration of the transition state, and use the definition method proposed by Yamamoto and Miller to define two separation surfaces s 0 , s 1 , the first separating surface s 0 =R inf -|R|, R inf is the distance between the two reactants that can be regarded as no interaction, R is the vector connecting the centers of matter of the two reactants, and the second separating surface s 1 =max{s 1 (1) ,s 1 (2) ,...,s 1 (n)}, where r AB Indicates the distance between atoms A and B, Indicates the atomic distance in the transition state, and the reaction coordinate ξ=s 0 / (s 0 -s 1), n represents the number of react...

Embodiment 2

[0038] This embodiment is basically the same as Embodiment 1, especially in that:

[0039] In this example, FH 2 The system consists of three atoms named H, F and H'. The potential energy surface for this system is from the POTLIB website and was developed by Steckler in 1985. The reaction equation is F+H 2 →FH+H.

[0040] A kind of FH 2 The minimum reaction path search method of the system comprises the following steps:

[0041] 1) Specify the precise coordinates of the transition state and define the reaction coordinates:

[0042] After optimization by Newton’s method, the configuration of the collinear transition state is obtained. If F is located at the origin, and H and H’ are located on the x-axis, then the abscissa of H is The abscissa of H' is That is, the distance between two hydrogen atoms is

[0043] Using the reaction coordinate ξ proposed by Yamamoto, dimensionless, first define two separating surfaces s 0 ,s 1 , the unit is first dividing surface ...

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Abstract

The invention discloses a method and system for searching the lowest reaction path of a chemical reaction, and the method comprises the steps: firstly, specifying the coordinates of the transition state of the chemical reaction, and defining the reaction coordinates of the chemical reaction process; then adding the limiting potential into an original potential energy surface, and searching reaction paths towards two sides of a reactant and a product at a set step length in an energy descending direction to obtain a configuration of a lowest reaction path coordinate; and interpolating the obtained coordinate component of each configuration to obtain the configuration of an expected reaction coordinate. According to the method, the lowest reaction path is searched from the transition state to the two sides of the reactant and the product on the existing potential energy surface, so that the defect that the lowest energy path cannot be connected with the reactant or the product is overcome. According to the method, the required code quantity is small, a result can be obtained through quick operation in a common computer, the calculation efficiency is high, and the accuracy is guaranteed.

Description

technical field [0001] The invention relates to a method for searching the minimum reaction path (MRP) of a chemical reaction in chemical reaction kinetics, in particular to a method for searching the minimum reaction path of a chemical reaction on an existing potential energy surface by using a computer program. Background technique [0002] The lowest reaction path of chemical reactions is based on transition state theory (TST). The theory holds that any adiabatic elementary chemical reaction process must go through a transition state with high potential energy. At this time, the original chemical bonds have not been completely broken and new chemical bonds have not been completely formed. The reaction in the transition state can generate products. , There is also a certain chance to return to the reactant. The transition state theory approximates the process of chemical reactions and is widely used in the calculation of chemical reaction rate constants. Because the tran...

Claims

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Application Information

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IPC IPC(8): G16C20/10
CPCG16C20/10
Inventor 范文斌李永乐
Owner SHANGHAI UNIV
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