Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-09-04 DOI:10.1080/08927022.2024.2397466

Yu Wu, Chang Guo, Rongshan Nie, Xiangliang Zhang, Yuxin Ye, Xiaoyu Liang

引用次数: 0

Abstract

To investigate the oxygen adsorption characteristics of coal with different moisture contents, a molecular model of bituminous coal from Datong coalfield was constructed based on 13C-NMR and XPS an...

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不同水分条件下烟煤分子模型的构建及其氧气吸附特性

为研究不同水分含量煤炭的吸附氧特性，基于13C-NMR和XPS构建了大同煤田烟煤的分子模型。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.