炭化过程中烟煤和褐煤微观分子结构演化的机理:ReaxFF分子动力学研究。

IF 2.5 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Kejiang Li, Xiangyu He, Jianliang Zhang, Chunhe Jiang, Shan Ren, Zhen Sun, Qingsong Zou
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引用次数: 0

摘要

背景:煤在炭化过程中碳网的发展对焦炭的质量有重要影响。详细了解控制煤炭化的原子尺度机制对于优化焦化过程至关重要。本研究采用ReaxFF分子动力学模拟研究了烟煤和褐煤两种煤的炭化过程。在炭化过程中,热解产生的大分子团簇通过碳-碳键进行交联,形成向外扩展的碳网络。对比了两种煤分子模型的炭化效果,结果表明烟煤的炭化过程更加稳定,炭化效果更好。此外,根据模拟过程中观察到的煤分子内碳网络的扩张情况,概述了碳网络的生长机制。本研究为煤分子在原子尺度上的炭化机理及其在焦化过程中的应用提供了理论认识,为推进焦化生产技术提供了有价值的参考。方法:采用反应力场(ReaxFF),利用LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator)进行分子动力学模拟。建模过程结合了分子结构弛豫的循环退火方法。模拟分阶段进行,每一步温度增量为100k。利用OVITO后处理软件从系统中去除气体分子。在后处理阶段,使用OVITO对炭化过程进行可视化和分析,研究煤分子产物的演变并评估炭化效果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics study

Context

The development of the carbon network in coal during carbonization significantly affects the quality of the resulting coke. A detailed understanding of the atomic-scale mechanisms governing coal carbonization is crucial for optimizing the coking process. This research employed ReaxFF molecular dynamics simulations to examine the carbonization processes of two coal types: bituminous coal and lignite. During carbonization, large molecular clusters produced by pyrolysis undergo cross-linking through carbon–carbon bonds, forming a carbon network that expands outward. The carbonization effects of the two coal molecular models were compared, showing that the carbonization process of bituminous coal was more stable, yielding better results. Additionally, based on the observed expansion of the carbon network within coal molecules during the simulation, the growth mechanism of the carbon network was outlined. This research provides theoretical insights into the atomic-scale carbonization mechanisms of coal molecules and their application in the coking process, offering valuable references for advancing coking production technology.

Methods

Molecular dynamics simulations are conducted using the LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator), employing a reactive force field (ReaxFF). The modeling process incorporates a cyclic annealing method for structural relaxation of the molecules. The simulation is carried out in stages, with a temperature increment of 100 K per step. OVITO post-processing software is utilized to remove gas molecules from the system. During the post-processing phase, OVITO is used to visualize and analyze the carbonization process, investigating the evolution of coal molecular products and assessing the effectiveness of the carbonization.

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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