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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >H3O~+Cl~- Pair Association in Steam and Highly Compressible Aqueous Environments
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H3O~+Cl~- Pair Association in Steam and Highly Compressible Aqueous Environments

机译：蒸汽和高压缩性水环境中的H3O〜+ Cl〜-对缔合

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摘要

An extensive molecular-based simulation effort is conducted to analyze ion-pairing behavior in near-critical dilute HC1 aqueous solutions along three near- (super- and sub-) critical isotherms over a wide density range,that is,from steam-like to liquid-like environments.The study encompasses the determination of the ion-pair association constant via potential of mean force calculations and the resulting degree of ion-pair association.The main goal behind this effort is to address a few relevant questions regarding the thermodynamic and corresponding microscopic behavior of the ion-pair formation in steamlike and highly compressible environments for which experimental data are extremely difficult to obtain accurately and in the process to illustrate the "uneventful" behavior of the association constant along the critical isotherm of the solvent.Direct comparison is made between simulation,theoretical developments,and experiment to identify potential pitfalls in the interpretation of experimental data and subsequent macroscopic modeling.
机译：进行了广泛的基于分子的模拟工作，以沿着宽密度范围内的三个近（超和亚）临界等温线分析从近临界稀HCl水溶液中的离子对行为，即从类蒸汽到类液体环境。这项研究包括通过平均力计算的潜力确定离子对缔合常数，以及由此产生的离子对缔合程度。这项工作的主要目的是解决一些有关热力学和热力学的相关问题。在蒸汽样和高度可压缩的环境中离子对形成的相应微观行为，在该环境中很难准确获得实验数据，并且在该过程中无法说明沿溶剂临界等温线的缔合常数的“不变”行为。直接比较是在模拟，理论发展和实验之间进行的，目的是找出解释EXP的潜在陷阱原始数据和随后的宏观建模。

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