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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Temperature and Pressure Dependence of the Properties of the Liquid-Liquid Interface. A Computer Simulation and Identification of the Truly Interfacial Molecules Investigation of the Water-Benzene System
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Temperature and Pressure Dependence of the Properties of the Liquid-Liquid Interface. A Computer Simulation and Identification of the Truly Interfacial Molecules Investigation of the Water-Benzene System

机译：液-液界面性质的温度和压力依赖性。水-苯系统真实界面分子研究的计算机模拟与识别

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摘要

The properties of the interface between water and benzene are investigated in detail on the basis of 23 Monte Carlo computer simulations performed at various temperatures and pressures. The interfacial properties are analyzed in terms of the novel identification of the truly interfacial molecules (ITIM) method, by which the intrinsic (i.e., capillary wave corrugated) surface of the two phases can be detected. The obtained results show that the use of a simple, nonintrinsic definition of the interface (made on the basis of the average density profiles of the components) not only leads to a systematic error in determining the list of the truly interfacial molecules, but this error is also reflected in the erroneous calculation of the thermodynamic properties of the system. The obtained results show that the reciprocal width and reciprocal amplitude of both surface layers decrease linearly with the temperature and reach the value of zero (i.e., the corresponding parameters become infinite) at the point of mixing of the two phases. Similar linear relation is observed between these reciprocal quantities and the logarithm of the pressure, but only above a certain temperature. This temperature is thought to be the upper end of the lower critical line of the phase diagram of the system; however, any reliable support of this conjecture would require a considerably larger number of simulations in the temperature range close to this line. The orientational preferences of the surface water molecules, governed by the principle of maximizing the number of their hydrogen-bonded neighbors, are found to be insensitive to the thermodynamic conditions but become weaker with increasing temperature and decreasing pressure. The lateral hydrogen-bonding network of the surface water molecules, spanning the entire water surface at ambient conditions, is found to undergo a percolation transition well, i.e., 200-400 K below the mixing of the two phases, indicating that the existence of such a percolating lateral network is not a universal feature of the water surface but depends also on the thermodynamic conditions,
机译：基于在不同温度和压力下进行的23个蒙特卡洛计算机模拟，详细研究了水和苯之间的界面性质。根据对真正界面分子（ITIM）方法的新颖鉴定来分析界面性质，通过该方法可以检测两相的本征（即，波纹波纹状）表面。获得的结果表明，使用简单的，非固有的界面定义（基于组件的平均密度分布），不仅会导致系统错误确定真正的界面分子，而且还会导致错误系统的热力学性质的错误计算也反映了这一点。所获得的结果表明，两个表面层的倒数宽度和倒数幅度随着温度线性减小，并且在两相混合时达到零值（即，相应的参数变为无限大）。在这些倒数和压力的对数之间观察到相似的线性关系，但仅在一定温度以上。该温度被认为是系统相图下临界线的上限。但是，对这种推测的任何可靠支持都将需要在接近该线的温度范围内进行大量的模拟。地表水分子的取向偏好受最大化的氢键键合邻域数量的原理支配，被发现对热力学条件不敏感，但随着温度升高和压力降低而减弱。发现在环境条件下，横跨整个水表面的地表水分子的横向氢键网络经历了渗流过渡井，即在两相混合以下200-400 K，这表明这种水的存在。渗透的侧向网络不是水面的普遍特征，而是还取决于热力学条件，

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