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A Method for Calculating Molecular Diffusion Coefficient by Non-equilibrium Molecular Dynamics Simulation

A technology of molecular dynamics and simulation calculation, which is applied in the field of micro-nano scale molecular simulation, can solve problems such as wrong results, computer consumption, and difficulty in programming, so as to reduce difficulty and improve simulation efficiency

Inactive Publication Date: 2018-08-14
ZHONGBEI UNIV
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Problems solved by technology

[0004] 1) When the ratio of insertion and deletion in the giant canonical Monte Carlo (GCMC) method is not large enough compared with the molecular dynamics (MD) step, it will lead to wrong results;
[0005] 2) Since the DCV-GCMD simulation involves two processes of GCMC and MD at the same time, a large amount of computer time will be consumed during the simulation process, and the programming of the program is also difficult

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  • A Method for Calculating Molecular Diffusion Coefficient by Non-equilibrium Molecular Dynamics Simulation
  • A Method for Calculating Molecular Diffusion Coefficient by Non-equilibrium Molecular Dynamics Simulation
  • A Method for Calculating Molecular Diffusion Coefficient by Non-equilibrium Molecular Dynamics Simulation

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[0027] In order to make the object, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings.

[0028] The method for calculating molecular diffusion coefficient by simple non-equilibrium molecular dynamics simulation provided by the invention, such as figure 1 As shown, in the simulation, for the convenience of processing, the system is set as periodic boundary conditions along the x, y, and z directions; the system is divided into low-concentration area, diffusion area, high-concentration area, diffusion area, There are 5 areas in the low concentration area, such as figure 2 As shown, the volumes of the high-concentration zone and the low-concentration zone are expressed as V h and V l . At the initial moment of the simulation, equal quantities of components 1 and 2 are placed in the simulation box, and during the simulation, the following steps are ...

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Abstract

The invention provides a method for calculating molecular diffusion coefficients through non-equilibrium molecular dynamics simulation. According to the method, the molecular dynamics simulation is purely adopted to directly calculate the concentration gradients and diffusion fluxes of components in mixtures along the diffusion direction, so that the molecular diffusion coefficients of the components can be accurately calculated. Compared with a double-control volume grand canonical molecular dynamics (DCV-GCMD) simulation method, the method provided by the invention is capable of effectively improving the simulation efficiency and remarkably reducing the simulation program compiling difficulty.

Description

technical field [0001] The invention belongs to the technical field of micro-nano scale molecular simulation, and relates to a method for calculating molecular diffusion coefficient by non-equilibrium molecular dynamics simulation. Background technique [0002] Adsorption and absorption are important means of chemical separation, widely used in CO 2 Recycling, waste gas and wastewater treatment fields. Molecular diffusion is an important factor affecting adsorption and absorption. Molecular simulation can be used to explore the mechanism of molecular diffusion process from a microscopic point of view. [0003] At present, the calculation of molecular diffusion coefficient by molecular simulation mainly adopts double controlled volume giant canonical molecular dynamics (DCV-GCMD) method. However, this method has the following drawbacks: [0004] 1) When the ratio of insertion and deletion in the giant canonical Monte Carlo (GCMC) method is not large enough compared with t...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F17/50
CPCG06F30/367
Inventor 雷广平王日俊李晓杰饶文姬
Owner ZHONGBEI UNIV
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