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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The role of the cation in the solvation of cellulose by imidazolium-based ionic liquids.
TL;DR: This study examines combinations of chloride, acetate, and dimethylphosphate anions paired with cations of increasing tail length to elucidate the precise role of the cation in solvating cellulose and shows how decreased concentration of anions in the bulk affects hydrogen bond formation with cellulose.
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Computer simulation studies of aqueous solutions at ambient and supercritical conditions using effective pair potential and polarizable potential models for water
TL;DR: Koneshan et al. as mentioned in this paper used the extended simple point charge (SPC/E) and renormalized polarizability (RPOL) models to simulate the diffusion coefficients and structure of infinitely dilute aqueous ionic solutions at ambient and supercritical conditions.
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Biomolecule large-amplitude motion and solvation dynamics: modelling and probes from THz to X-rays
TL;DR: This review considers the interplay between simulation and experiment across length scales for biomolecule such as carbohydrates and globular proteins and the fractal nature of biomolecules.
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Molecular Dynamics Simulations of Polyamide Membrane, Calcium Alginate Gel, and Their Interactions in Aqueous Solution
TL;DR: Simulation results show that Ca(2+) ions are strongly associated with the carboxylate groups in alginate molecules, forming a web structure.
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Physical Properties and Hydrogen-Bonding Network of Water-Ethanol Mixtures from Molecular Dynamics Simulations.
TL;DR: By using a standard force field a good agreement was found between experiment and molecular simulation, which allowed this work to explore the dynamics, structure, and interplay between both hydrogen-bonding networks of water and ethanol.