Journal ArticleDOI
Self-diffusion and viscosity in electrolyte solutions.
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Simulations and experiment results suggest that many popular water models do not accurately describe the dynamic nature of the hydrogen bond network of water at room temperature.Abstract:
The effect of salt on the dynamics of water molecules follows the Hofmeister series. For some “structure-making” salts, the self-diffusion coefficient of the water molecules, D, decreases with increasing salt concentration. For other “structure-breaking” salts, D increases with increasing salt concentration. In this work, the concentration and temperature dependence of the self-diffusion of water in electrolyte solutions is studied using molecular dynamics simulations and pulsed-field-gradient NMR experiments; temperature-dependent viscosities are also independently measured. Simulations of rigid, nonpolarizable models at room temperature show that none of the many models tested can reproduce the experimentally observed trend for the concentration dependence of D; that is, the models predict that D decreases with increasing salt concentration for both structure-breaking and structure-making salts. Predictions of polarizable models are not in agreement with experiment either. These results suggest that man...read more
Citations
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An extended Stokes–Einstein model for condensed ionic water structures with topological complexity
TL;DR: In this paper , an extended Stokes-Einstein model incorporating Flory-Huggins free energy equation is proposed to describe the constitutive relationship between dynamic diffusion and condensed water structure with a topological complexity.
Journal ArticleDOI
A phase transition model in dual-amorphous water undergoing liquid–liquid transition
TL;DR: In this paper , a theoretical model is proposed based on the Avrami equation, commonly used to describe first-order phase transitions, to elucidate complex homogeneous and inhomogeneous condensation from high-density liquid (HDL) water to low density liquid (LDL) for both pure and ionic dual-amorphous condensed water.
References
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Journal ArticleDOI
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A smooth particle mesh Ewald method
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Journal ArticleDOI
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Alexander D. MacKerell,D. Bashford,M. Bellott,Roland L. Dunbrack,Jeffrey D. Evanseck,Martin J. Field,Stefan Fischer,Jiali Gao,H. Guo,S. Ha,Diane Joseph-McCarthy,L. Kuchnir,K. Kuczera,F. T. K. Lau,C. Mattos,Stephen W. Michnick,Thien H. Ngo,D. T. Nguyen,B. Prodhom,W. E. Reiher,Benoît Roux,M. Schlenkrich,Jeremy C. Smith,Roland H. Stote,John E. Straub,Masakatsu Watanabe,J. Wiórkiewicz-Kuczera,D. Yin,Martin Karplus +28 more
TL;DR: The results demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain an adequate backbone representation for peptides and proteins in solution and in crystals.
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