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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Dynamics Study on Diameter Effect in Structure of Ethanol Molecules Confined in Single-Walled Carbon Nanotubes
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Molecular Dynamics Study on Diameter Effect in Structure of Ethanol Molecules Confined in Single-Walled Carbon Nanotubes

机译：直径限制在单壁碳纳米管中的乙醇分子结构的分子动力学研究

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摘要

Equilibrium molecular dynamics simulations have been performed to investigate the structural characteristics of ethanol molecules confined in single-walled,pristine armchair carbon nanotubes with a length of 2.5 nm and diameters ranging from 0.68 to 1.35 nm in an open ethanol reservoir at 298.0 K and 100.0 kPa by all-atom and united-atom models.Both models present similar results.Structural properties of confined ethanol molecules are analyzed in terms of the average number of hydrogen bonds,radial density distributions of methyl and hydroxyl groups,orientation distributions of the methyl-methylene bond,oxygen-hydrogen bond and dipole moment,and molecular conformations as a function of the diameter of carbon nanotubes.The results indicate that the behavior of the nonpolar part of confined ethanol molecules changes monotonically with the diameter,whereas that of the polar part changes non-monotonically.The different dependence on diameter indicates that the wall-fluid interactions determine the behavior of nonpolar groups,whereas that of polar groups is determined by the fluid-fluid interactions.Only in the nanotube with a diameter of 1.081 nm did the confined ethanol molecules have a highly preferred dipole orientation.The conformational equilibrium also varies considerably with the diameter non-monotonically.The largest proportion of gauche ethanol corresponds to the most preferred dipole orientation.
机译：已经进行了平衡分子动力学模拟，以研究在开放的乙醇储存器中于298.0 K和100.0 kPa的条件下，乙醇分子限制在长度为2.5 nm，直径范围为0.68至1.35 nm的单壁原始扶手椅碳纳米管中的乙醇分子的结构特征。通过全原子模型和联合原子模型，两个模型都得出相似的结果。从氢键的平均数，甲基和羟基的径向密度分布，甲基-亚甲基的取向分布等方面分析了受限乙醇分子的结构特性。结果表明，受限乙醇分子非极性部分的行为随直径单调变化，而极性部分的行为随碳纳米管直径的变化而变化。对直径的不同依赖性表明壁-流体相互作用阻止了挖掘非极性基团的行为，而极性基团的行为则由流体相互作用决定。只有在直径为1.081 nm的纳米管中，受限的乙醇分子才具有极佳的偶极子取向。胶状乙醇的最大比例对应于最优选的偶极子取向。

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