Super- and subcritical hydration of nonpolar solutes. I. Thermodynamics of hydration
Super- and subcritical hydration of nonpolar solutes. I. Thermodynamics of hydration
复制标题
非极性溶质的超临界和亚临界水合。
DOI：
10.1063/1.481409
复制
发表时间：
2000
影响因子：
4.4
通讯作者：
M. Nakahara
中科院分区：
文献类型：
--
作者：
N. Matubayasi;M. Nakahara
采用计算机模拟方法研究了非极性溶质在高温水中的水合热力学。甲烷和硬球溶质的过剩化学势在很宽的密度和温度范围内进行评估，并确定了超和亚临界水的非极性溶质的增强亲和力的热力学起源。它示出，当密度是中到高的高温条件下，增强的亲和力的结果从升高的温度和代表的非特异性方面的超和亚临界水。多余的化学势进一步分解为熵分量和熵分量。结果表明，当系统从常温状态向高温状态转移时，伴随的变化对熵分量有利，而对热分量不利。空腔形成的热力学也追求在纯溶剂水中的空腔的尺寸分布。T...
Hydration thermodynamics of nonpolar solutes in high-temperature water is investigated by computer simulations. The excess chemical potentials of the methane and hard sphere solutes are evaluated over a wide range of density and temperature, and the thermodynamic origin of the enhanced affinity of the nonpolar solute for super- and subcritical water is identified. It is shown that when the density is medium to high in the high-temperature conditions, the enhanced affinity results from the elevated temperature and represents the nonspecific aspect of super- and subcritical water. The excess chemical potentials are further decomposed into the enthalpic and entropic components. It is found that when the system is moved from the ambient state to a high-temperature state, the accompanying change is unfavorable for the enthalpic component and is favorable for the entropic component. The thermodynamics of cavity formation is also pursued in connection to the size distribution of cavities in pure solvent water. T...
影响因子：
--
作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
通讯作者：
STRAATSMA, TP