纳米多孔材料中生物分子和溶液的分子模拟

A. Kovalenko
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引用次数: 1

摘要

当一个人沿着长度尺度下降到纳米世界时,物体和现象的性质就会偏离传统的、控制连续介质和材料行为的宏观规律。纳米结构的功能特征体现在从1纳米到数百纳米的长度尺度和微秒甚至更长的时间尺度上,但它们都源于构成它们的原子和化学基团的微观特性。这种涉及数百万个分子的纳米系统的显式分子建模,到目前为止,用从头算方法和分子模拟是不可行的,需要多尺度的方法。分子液体和其他无序系统的统计力学理论成功地描述了纳米系统的分子结构和热力学,并适当地说明了它们的化学功能。¹-⁴它与统计系综上平均的物种的时空分布一起工作,而不是与单个分子的轨迹一起工作。然而,这种粗粒度保留了化学特异性的溶剂化结构的短期细节,如疏水效应、氢键和其他结合效应。下面讨论两个说明性的例子,有机纳米管在电解质溶液中的自组装和纳米多孔电极的电化学装置。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials
As one goes down the length scale to nanoworld, the properties of objects and phenomena swerve from those described by the conventional, macroscopic laws governing the behavior of continuous media and materials. The functional features of nanostructures manifest on length scale from one to hundreds nanometers and time scale up to microseconds and more, but all stem from microscopic properties of the atoms and chemical groups they are built of. Explicit molecular modeling of such nanosystems involving millions of molecules is by far not feasible with ab initio methods and molecular simulations, and requires multiple-scale approaches. Statistical-mechanical theory of molecular liquids and other disordered systems successfully describes the molecular structure and thermodynamics of nanosystems, with proper account of their chemical functionalities.¹-⁴ It operates with spatial/temporal distributions of species averaged over the statistical ensemble rather than with trajectories of individual molecules. This coarse-graining, however, keeps the short-range detail of the solvation structure of chemical specificities, such as the hydrophobic effects, hydrogen bonding, and other association effects. Below discussed are two illustrative examples, self-assembly of organic nanotubes in electrolyte solution and electrochemical devices with nanoporous electrodes.
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