Python-based ReaxFF force field calculation result data processing method

A technology for calculation results and data processing, applied in the field of data processing of ReaxFF force field calculation results based on Python, can solve problems such as long time consumption, huge and complicated data volume, and difficulty in statistical analysis, so as to reduce time and steps and facilitate data analysis. and clarity, overcoming the single effect of analytical elements

Active Publication Date: 2020-02-07
HUAZHONG UNIV OF SCI & TECH +1
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Problems solved by technology

[0005] However, statistical analysis of complex systems containing tens of thousands of atoms is more difficult. The amount of data in complex systems is huge and complicated, and the types of data files are diverse. Using manual screening of data is not only time-consuming, but also has a low accuracy rate.

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  • Python-based ReaxFF force field calculation result data processing method
  • Python-based ReaxFF force field calculation result data processing method
  • Python-based ReaxFF force field calculation result data processing method

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Embodiment Construction

[0038] Further details will be given below in conjunction with the accompanying drawings and specific implementation examples.

[0039] The present invention applies the data processing method based on Python to the calculation result of ReaxFF force field to the coal pyrolysis process, and can obtain the time-dependent changes of tar, coal, gas and other inorganic products in coal pyrolysis, which can be used as reaction molecular dynamics Simulate and explore the microcosmic mechanism of pyrolysis combustion containing different coal types under various working conditions, and provide convenience for clarifying the law of product changes.

[0040] The flow of the method for data processing of coal pyrolysis calculation results based on Python to ReaxFF force field is as follows figure 1 As shown, it specifically includes the following steps:

[0041] Step 1. Read and integrate the data of the molecular type information species file

[0042] 1.1. Based on the built coal mod...

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Abstract

The invention relates to a Python-based ReaxFF force field calculation result data processing method and belongs to the technical field of chemical molecular reaction kinetics. The method comprises steps of step 1, reading and integrating data of a molecular type information specis file; step 2, performing molecular classification of the integrated molecular information output.txt file; and 3, calculating the molecular weight of each product to obtain the molecular mass percentage of each product. The processing method is advantaged in that various data file types generated by simulation can be efficiently and conveniently read, and the time and steps consumed by the data file in format transfer are reduced; the method can conclude molecular types of diversified simulation products, can obtain change of various products along with the time, and provides convenience for the reaction molecular dynamics simulation to explore the pyrolysis combustion micromechanisms under various working conditions and clarify the change rule of products.

Description

technical field [0001] The invention belongs to the technical field of chemical molecular reaction dynamics, and in particular relates to a method for data processing of ReaxFF force field calculation results based on Python. Background technique [0002] Molecular simulation is the use of computers to simulate the structure and behavior of molecules with molecular models, so as to obtain various physical and chemical properties of molecular systems. Reaction molecular dynamics simulation is a combination of reaction force field and molecular dynamics. A new method that combines GPU parallelism with cheminformatics-based analysis of chemical reactions can enable efficient simulations on a desktop with a scale of ~10,000 atoms. It has It has relatively high prediction accuracy and can describe the advantages of the chemical reaction method relatively simply. Lammps (Large-scale Atomic / Molecular Massively Parallel Simulator) mainly uses some computational simulation work rela...

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 郭欣司婷洪迪昆黄凯
Owner HUAZHONG UNIV OF SCI & TECH
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