Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths

被引:93
作者
Buldyrev, Sergey V. [1 ]
Kumar, Pradeep [2 ]
Debenedetti, Pablo G. [3 ]
Rossky, Peter J. [4 ]
Stanley, H. Eugene [2 ]
机构
[1] Yeshiva Univ, Dept Phys, New York, NY 10033 USA
[2] Boston Univ, Ctr Polymer, Dept Phys, Boston, MA 02215 USA
[3] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA
[4] Univ Texas, Dept Chem & Biochem, Austin, TX 78712 USA
基金
美国国家科学基金会;
关键词
aqueous solubility; cold denaturation; hydrophobic hydration; Jagla model; water anomalies;
D O I
10.1073/pnas.0708427104
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
We examine by molecular dynamics simulation the solubility of small apolar solutes in a solvent whose particles interact via the Jagla potential, a spherically symmetric ramp potential with two characteristic lengths: an impenetrable hard core and a penetrable soft core. The Jagla fluid has been recently shown to possess water-like structural, dynamic, and thermodynamic anomalies. We find that the solubility exhibits a minimum with respect to temperature at fixed pressure and thereby show that the Jagla fluid also displays water-like solvation thermodynamics. We further find low-temperature swelling of a hard-sphere chain dissolved in the Jagla fluid and relate this phenomenon to cold unfolding of globular proteins. Our results are consistent with the possibility that the presence of two characteristic lengths in the Jagla potential is a key feature of water-like solvation thermodynamics. The penetrable core becomes increasingly important at low temperatures, which favors the formation of low-density, open structures in the Jagla solvent.
引用
收藏
页码:20177 / 20182
页数:6
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