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A method for data processing of reaxff force field calculation results based on python

A calculation result and data processing technology, which is applied in the field of data processing of ReaxFF force field calculation results based on Python, can solve the problems of difficult statistical analysis, large and complicated data volume, and long time-consuming, etc., to overcome the single analysis element and facilitate the analysis of data and clarity, reducing time and steps

Active Publication Date: 2021-08-03
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.
In addition, the method of organizing the result files through statistics, then using Excel or Origin to perform function calculations, and then drawing graphics is not only cumbersome but also inefficient
For the data files generated by the simulation results, there is no mature analysis method for processing

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  • A method for data processing of reaxff force field calculation results based on python
  • A method for data processing of reaxff force field calculation results based on python
  • A method for data processing of reaxff force field calculation results based on python

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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

A method for data processing of ReaxFF force field calculation results based on Python, belonging to the technical field of chemical molecular reaction dynamics, the method includes the following steps: Step 1, read and integrate the data of the species file of molecular type information; Step 2, integrate The molecular information output.txt file is used for molecular classification; step 3, the molecular weight of each product is calculated to obtain the molecular mass percentage of each product. The processing method provided by the present invention can efficiently and conveniently read the various data file types generated by the simulation, and reduce the time and steps spent on data files in the transfer format; and the method can summarize the molecular types of the simulation products with diversity, and can The change of various products over time is obtained, which provides convenience for the reaction molecular dynamics simulation to explore the microcosmic mechanism of pyrolysis combustion under various working conditions and to clarify the product change rule.

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-scaleAtomic / Molecular Massively Parallel Simulator) mainly uses some computational simulation work relat...

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Application Information

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Patent Type & Authority Patents(China)
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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