Volume 110, Number 3, May 2015
|Number of page(s)||6|
|Section||Interdisciplinary Physics and Related Areas of Science and Technology|
|Published online||27 May 2015|
Crossovers in supercooled solvation water: Effects of hydrophilic and hydrophobic interactions
1 Department of Applied Mathematics, the University of Western Ontario - 1151 Richmond Street North, London, Ontario, Canada N6A 3K7
2 Department of Chemistry & Waterloo Institute for Nanotechnology, University of Waterloo 200 University Avenue West, Waterloo, Ontario, Canada N2L 3G1
3 Department of Mathematics and Computer Science & Institute for Complex Molecular Systems, Eindhoven University of Technology - P.O. Box 513, MetaForum, 5600 MB, Eindhoven, The Netherlands
Received: 24 March 2015
Accepted: 7 May 2015
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 , and the second at related to the relative strengths of water-water and water-carbonyl hydrogen bonds (HBs). For bulk water, relaxation times appear to diverge at , 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.
PACS: 82.30.Rs – Hydrogen bonding, hydrophilic effects / 83.10.Rs – Computer simulation of molecular and particle dynamics
© EPLA, 2015
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