醇类的简单二维模型。
Simple two-dimensional models of alcohols.
作者信息
Papez Petra, Urbic Tomaz
机构信息
Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1001, Slovenia and Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, SI-1000, Slovenia.
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Vecna Pot 113, SI-1000 Ljubljana, Slovenia.
出版信息
Phys Rev E. 2022 May;105(5-1):054608. doi: 10.1103/PhysRevE.105.054608.
Alcohols are organic compounds characterized by one or more hydroxyl groups attached to a carbon atom of an alkyl group. They can be considered as organic derivatives of water in which one of the hydrogen atoms is replaced by an alkyl group. In this work, the Mercedes-Benz model of water is used to design simple two-dimensional (2D) models of lower alcohols. The structural and thermodynamic properties of the constructed simple models are studied by conducting Monte Carlo simulations in the isothermal-isobaric ensemble. We show that 2D models display similar trends in structuring and thermodynamics as in experiments. The present work on the smallest amphiphilc organic solutes provides a simple testing ground to study the competition between polar and non-polar effects within the molecule and physical properties.
醇类是有机化合物，其特征是一个或多个羟基连接到烷基的碳原子上。它们可以被看作是水的有机衍生物，其中一个氢原子被烷基取代。在这项工作中，采用奔驰水模型来设计低级醇的简单二维（2D）模型。通过在等温等压系综中进行蒙特卡罗模拟，研究了构建的简单模型的结构和热力学性质。我们表明，二维模型在结构和热力学方面呈现出与实验相似的趋势。目前关于最小两亲性有机溶质的研究工作为研究分子内极性和非极性效应之间的竞争以及物理性质提供了一个简单的试验场。
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