Crossovers in supercooled solvation water: Effects of hydrophilic and hydrophobic interactions

被引：4

作者：

Titantah, John Tatini ^{[1
]}

Karttunen, Mikko ^{[2
,3
,4
,5
]}

机构：

[1] Univ Western Ontario, Dept Appl Math, London, ON N6A 3K7, Canada

[2] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

[3] Univ Waterloo, Waterloo Inst Nanotechnol, Waterloo, ON N2L 3G1, Canada

[4] Eindhoven Univ Technol, Dept Math & Comp Sci, NL-5600 MB Eindhoven, Netherlands

[5] Eindhoven Univ Technol, Inst Complex Mol Syst, NL-5600 MB Eindhoven, Netherlands

来源：

EPL | 2015年 / 110卷 / 03期

关键词：

HYDROGEN-BOND DYNAMICS; PROTEIN HYDRATION WATER; INFRARED-SPECTROSCOPY; BOSON PEAK; STRUCTURAL RELAXATION; MOLECULAR-DYNAMICS; LIQUID WATER; TEMPERATURE; BEHAVIOR; DENSITY;

D O I：

10.1209/0295-5075/110/38006

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Systematic 8 ns ab initio molecular dynamics (AIMD) were performed to study the structure and dynamics of water in bulk and close to hydrophobic (CH3) and hydrophilic (carbonyl) groups of tetramethylurea (TMU). Dynamical behaviour showed two crossovers: The first around the hydrophobic group at T-X = 256 +/- 4K, and the second at 265 +/- 5K related to the relative strengths of water-water and water-carbonyl hydrogen bonds (HBs). For bulk water, relaxation times appear to diverge at T-c = 213 +/- 10 K, rendering support to the liquid-liquid critical point hypothesis. To identify the effects due to the hydrophilic carbonyl group, systems of water with one methane molecule were used as references. Our findings are related to the structural and thermodynamic transitions reported for proteins in solution and may play a role in cold denaturation. Copyright (C) EPLA, 2015

引用

页数：6

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