Solute–solvent interactions in infinitely dilute supercritical mixtures: A molecular dynamics investigation
Solute–solvent interactions in infinitely dilute supercritical mixtures: A molecular dynamics investigation
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无限稀释超临界混合物中的溶质-溶剂相互作用：分子动力学研究
DOI：
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发表时间：
1989
期刊：
影响因子：
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通讯作者：
P. Debenedetti
中科院分区：
文献类型：
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作者：
I. B. Petsche;P. Debenedetti
对超临界类 Ne 伦纳德-琼斯流体中无限稀释的类 Xe 伦纳德-琼斯原子周围环境的分子动力学研究表明，在溶剂临界点附近，溶质-溶剂相互作用（簇）增强。在近临界条件下，溶质始终被相对于本体条件而言溶剂含量大大丰富的环境所包围，但簇中溶剂分子的特性不断变化。 Xe-in-Ne 近临界系统中溶质-溶剂相互作用的增强与对称 Ne-in-Xe 近临界系统（即近临界 Xe 中无限稀释的 Ne）所表现出的行为形成鲜明对比。在这种情况下，相对于本体条件，氖原子周围的环境往往是贫溶剂的。当接近 Ne 的临界点时，Ne-Xe 相互作用逐渐变得与 Ne-Ne 相互作用无关，从而在 X 周围产生明显的密度波动......
A molecular dynamics investigation of the environment surrounding an infinitely dilute Xe‐like Lennard‐Jones atom in a supercritical Ne‐like Lennard‐Jones fluid shows enhanced solute–solvent interactions (clustering) in the vicinity of the solvent’s critical point. Under near‐critical conditions, the solute is at all times surrounded by an environment which is greatly enriched in solvent with respect to bulk conditions, but the identity of the solvent molecules in the cluster changes continuously. The enhancement of solute–solvent interactions in the Xe‐in‐Ne near‐critical system is in contrast with the behavior exhibited by the symmetric Ne‐in‐Xe near‐critical system (i.e., infinitely dilute Ne in near‐critical Xe). In this case, the environment surrounding Ne atoms tends to be solvent lean with respect to bulk conditions. As Ne’s critical point is approached, Ne–Xe interactions become progressively irrelevant with respect to Ne–Ne interactions, giving rise to pronounced density fluctuations around the X...