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 Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes.
TL;DR: In this article , the authors carried out molecular simulations of three different solvents, acetone, methanol, and toluene in contact with P84 and PIM-1 membranes and found that the solvent uptake by both membranes was correlated to the degree of confinement of the solvent, the polymer swelling ability and polymer/solvent interactions.
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Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N-H Vibrational Probe from FPMD Simulations.
Aritri Biswas,Bhabani S. Mallik +1 more
TL;DR: In this article , the authors employed density functional theory (DFT)-based molecular dynamics simulations to explore the structure, dynamics, and spectral properties of the protic ionic entity trimethylammonium chloride (TMACl).
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Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study
Journal ArticleDOI
Hydrogen bond dynamics at water/Pt interfaces
TL;DR: In this article, the authors present results from computer simulations that shed light on structural and dynamic characteristics of hydrogen bonding of aqueous phases at ambient conditions, at the close vicinity of electrified metal interfaces.
Journal ArticleDOI
The structural order of protein hydration water
TL;DR: All-atom molecular dynamics simulations of lysozyme protein in water are performed and the H-bond structure of protein hydration water is analyzed by using a newly developed structural descriptor, finding that the protein promotes local structural ordering of the hydrationWater while having a negligible effect on the strength of individual H- bonds.