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研究分子模型的构建和气体吸附模拟的水盆地石在水盆地

Zhihui Wen^1,2,3,4, Yanping Wang³, Jianping Wei^1,2,3

¹State Key Laboratory Cultivation Base for Gas Geology and Gas Control (Henan Polytechnic University), Jiaozuo 454000, China.

Langmuir : the ACS journal of surfaces and colloids

|August 28, 2023

概括

了解煤炭的理解

科学领域:

地质化学地质化学
材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.

背景情况:

煤中的分子级气体吸附对于理解气体的发生至关重要.
它影响了煤床甲 (CBM) 开采和二氧化碳 (CO2) 封存.
来自水盆地的炭石因其吸附性质而受到调查.

研究的目的:

为了构建一个分子模型的Qinshui盆地炭石.
为了研究含氧功能组对甲 (CH4) 吸附的影响.
在分子水平上分析吸附特性.

主要方法:

接近和最终的分析.
13C核磁共振 (NMR) 和富里埃变换红外光谱法 (FTIR).
分子建模和CH4吸附模拟.

主要成果:

一个分子模型 (C193H138N2O7) 的石被构建和优化.
在所有模型中,CH4吸附遵循兰格穆尔方程.
含有氧的功能组 (碳基,基,乳) 降低了CH4吸附能力.

结论:

含有酸性氧的功能组的存在和类型显著影响CH4吸附能力.
碳基组显示CH4吸附的最大减少,其次是基和乳组.
吸附热和潜在井是影响CH4吸附减少的关键因素.

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相关概念视频

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.