Hydrogen-bonded network of hydration water around model solutes

文献情報

出版日 2012-02-23

DOI 10.1039/C2CP00062H

インパクトファクター 3.676

著者

Alla Oleinikova, Ivan Brovchenko

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要旨

Clustering of water molecules in the hydration shells of spherical structureless solutes was studied in dependence on thermodynamic state, solute radius Rsp and strength U0 of water–solute interaction. Two qualitatively different clustering states of hydration water have been found: an “ordered” state with a hydrogen-bonded (H-bonded) network, which includes most of the hydration water, and a “disordered” state with small H-bonded clusters of hydration water. The transition from the ordered to disordered state occurs upon increasing temperature and decreasing pressure. This percolation transition is rounded due to the finite solute size and occurs in some temperature (pressure) interval. A finite-size scaling was applied to determine the transition temperature T∞ in the limit Rsp → ∞. Strengthening of the water–solute interaction strongly enhances the stability of the ordered state: the transition temperature increases by about 35 °C, when U0 decreases by 1 kcal mol−1. At T > T∞ and fixed U0, the stability of the H-bonded water network increases upon decreasing solute size.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Hydrogen-bonded network of hydration water around model solutes

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Physical Chemistry Chemical Physics

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