Effect of small-molecule organic matter on methane adsorption in anthracite

IF 5.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of Saudi Chemical Society Pub Date : 2024-09-05 DOI:10.1016/j.jscs.2024.101930

Dameng Gao , Jiawei Liang , Lin Hong , Dan Zheng , Zhi Yang , Jiren Wang

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引用次数: 0

Abstract

This study employs the grand canonical ensemble Monte Carlo (GCMC) method to investigate the effect of small-molecule organic matter on methane adsorption in anthracite. Specifically, the adsorption characteristics of methane in anthracite are analyzed considering the type and concentration of single-component and multi-component small-molecular organic matter, alongside parameters such as adsorption heat, adsorption potential energy, interaction energy, and charge transfer amount. Results indicate that methane adsorption exhibits physical adsorption behavior, with adsorption heat decreasing with increasing temperature and adsorption potential energy inversely correlated with adsorption capacity. The influence of different types and concentrations of small-molecular organic matter on methane adsorption varies. The presence of small-molecular organic matter alters the charge transfer amount of methane, with a greater absolute value corresponding to enhanced anthracite adsorption capacity. The interaction hierarchy among single-component small-molecule organic compounds and methane is as follows: methyl benzene > tetrahydrofuran > n-hexane. Additionally, in the presence of multi-component small-molecule organic matter, the simultaneous occurrence of methyl benzene and n-hexane or tetrahydrofuran inhibits adsorption due to chemical reactions.

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小分子有机物对无烟煤中甲烷吸附的影响

本研究采用大规范集合蒙特卡洛（GCMC）方法研究小分子有机物对无烟煤中甲烷吸附的影响。具体而言，考虑了单组分和多组分小分子有机物的类型和浓度，以及吸附热、吸附势能、相互作用能和电荷转移量等参数，分析了甲烷在无烟煤中的吸附特性。结果表明，甲烷吸附表现出物理吸附行为，吸附热随温度升高而降低，吸附势能与吸附容量成反比。不同类型和浓度的小分子有机物对甲烷吸附的影响各不相同。小分子有机物的存在会改变甲烷的电荷转移量，绝对值越大，无烟煤的吸附能力越强。单组分小分子有机化合物与甲烷的相互作用层次如下：甲基苯；四氢呋喃；正己烷。此外，在存在多组分小分子有机物的情况下，甲基苯和正己烷或四氢呋喃的同时存在会因化学反应而抑制吸附。

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

Journal of Saudi Chemical Society CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

8.90

自引率

1.80%

发文量

120

审稿时长

38 days

期刊介绍： Journal of Saudi Chemical Society is an English language, peer-reviewed scholarly publication in the area of chemistry. Journal of Saudi Chemical Society publishes original papers, reviews and short reports on, but not limited to: •Inorganic chemistry •Physical chemistry •Organic chemistry •Analytical chemistry Journal of Saudi Chemical Society is the official publication of the Saudi Chemical Society and is published by King Saud University in collaboration with Elsevier and is edited by an international group of eminent researchers.