Deconstructing classical water models at interfaces and in bulk

DOI10.1007/S10955-011-0299-3MaRDI QIDQ657772zbMATH OpenOpenAlexFDO

Authors Richard C. Remsing, Jocelyn M. Rodgers, John D. Weeks

Publication date 10 January 2012

Published in Journal of Statistical Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1107.5593

zbMATH Keywords

perturbation theoryhydrophobic interactions

Mathematics Subject Classification ID

Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics (82B24) Statistical mechanics of liquids (82D15)

Abstract: Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged parts define a minimal reference network model that captures very well the structure of the local hydrogen bond network in bulk water while ignoring effects of the remaining long ranged interactions. This deconstruction can provide insight into the different roles that the local hydrogen bond network, dispersion forces, and long ranged dipolar interactions play in determining a variety of properties of SPC/E and related classical models of water. Here we focus on the anomalous behavior of the internal pressure and the temperature dependence of the density of bulk water. We further utilize these short ranged models along with local molecular field theory to quantify the influence of these interactions on the structure of hydrophobic interfaces and the crossover from small to large scale hydration behavior. The implications of our findings for theories of hydrophobicity and possible refinements of classical water models are also discussed.

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 50133 (Why is no real title available?)
• DL_POLY: Application to molecular simulation

Cited in

(5)

• A phase transition in water coupled to a local external perturbation
• Variational mechanics of water at biological interfaces
• Hydrophobic force, a Casimir-like effect due to hydrogen-bond fluctuations
• scientific article; zbMATH DE number 5591757 (Why is no real title available?)
• The influence of distant boundaries on the solvation of charged particles

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Uses Software

• DL_POLY

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