The hydrogen bonding structure of alcohols and water is studied in this work using two association equations of state (cubic-plus-association (CPA); perturbed-chain statistical associating fluid theory (PC-SAFT)) and a theory connecting the relative static permittivity (RSP) with hydrogen bonding (RSP theory). The results from the two models are compared to experimental and molecular simulation data for free-site, monomer, and k-times bonded fractions, as well as for tetrahedrally bonded fractions for water. The agreement is satisfactory for alcohols but less so for water, especially when the most recent structural data for water are considered. This indicates that the four-site or roughly tetrahedral assumption incorporated for water in both approaches may be erroneous. It has been attempted to fit the RSP theory parameters to recently obtained data; such data show a rather small number of tetrahedral water molecules. These data are obtained from studies related to the water two-state theory. The results provide some insight into whether water can be assumed to be a homogeneous liquid or a two-state liquid, at least in the context of the theories (CPA, PC-SAFT, and RSP theory). The results are also discussed in the context of other theories and recent developments.

中文翻译：

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通过单体分数研究醇和水的氢键结构

本文使用两个状态关联方程（立方加缔合 (CPA)；扰动链统计缔合流体理论 (PC-SAFT)）和连接相对静态介电常数的理论研究了醇和水的氢键结构（RSP）与氢键（RSP 理论）。将两个模型的结果与自由位点、单体和 k 次键合部分以及水的四面体键合部分的实验和分子模拟数据进行比较。该一致性对于醇来说是令人满意的，但对于水来说则不太令人满意，特别是当考虑到水的最新结构数据时。这表明两种方法中水的四位点或大致四面体假设可能是错误的。已尝试将 RSP 理论参数拟合到最近获得的数据；这些数据显示四面体水分子的数量相当少。这些数据是从与水二态理论相关的研究中获得的。至少在理论（CPA、PC-SAFT 和 RSP 理论）的背景下，这些结果提供了一些关于水是否可以被假设为均质液体或两态液体的见解。还结合其他理论和最新发展对结果进行了讨论。