Journal ArticleDOI
Effect of environment on hydrogen bond dynamics in liquid water.
Alenka Luzar,David Chandler +1 more
TLDR
It is demonstrated that the long time dynamics of a single hydrogen bond in ambient liquid water is indeed characterized by significant nonexponential relaxation, and this complex relaxation is essentially uncorrelated to the specific bonding patterns near the tagged hydrogen bond.Abstract:
In a series of molecular dynamics calculations we simulate the dynamics of forming and breaking a hydrogen bond in liquid water at room temperature. We show that this dynamics is clearly nonexponential, yet virtually uncorrelated with the fluctuations of neighboring bonds.read more
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Molecular dynamics in a Grand Ensemble: Bergmann-Lebowitz model and adaptive resolution simulation
TL;DR: In this article, the authors discuss the utility of the Bergmann-Lebowitz model for the calculation of equilibrium time correlation functions within the Grand Canonical Adaptive Resolution method (GC-AdResS) and report numerical results for the case of liquid water.
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How water adsorbs in hydrophobic nanospaces
Thanh X. Nguyen,Suresh K. Bhatia +1 more
TL;DR: In this paper, the authors show that water entry does not occur in idealized independent carbon slit pores, but is observed in realistic models of carbons having connected pore spaces, and that the critical factor governing the behavior is the formation of sufficiently large and stable water clusters at windows or nanospaces connecting small and large pores.
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Dissecting hydrophobic hydration and association.
Richard C. Remsing,John D. Weeks +1 more
TL;DR: While local hydrogen bonding interactions dominate hydrophobic effects involving small solutes, longer-ranged electrostatic and dispersion interactions are found to be increasingly important in the description of interfacial structure around large solutes.
Journal ArticleDOI
Structure of the Interfacial Region in Adsorbed Poly(vinyl acetate) on Silica
TL;DR: In this article, a combined calorimetric and molecular modeling investigation of polyvinyl acetate (PVAc) on silica was performed to characterize the intermolecular interactions and the behavior of the adsorbed polymer.
Journal ArticleDOI
Molecular dynamics simulations of the structural and thermodynamic properties of imidazolium-based ionic liquid mixtures.
TL;DR: In this work, extensive molecular dynamics simulations of mixtures of alcohols of several chain lengths (methanol and ethanol) with the ionic liquids (ILs) composed of the cation 1-hexyl-3-methylimidazolium and several anions of different hydrophobicity degrees are reported and analyzed.