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
Citations
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Journal ArticleDOI
Molecular Dynamics Simulation Study of Motions and Interactions of Water in a Polymer Network
Jovan Mijović and,Hua Zhang +1 more
TL;DR: In this paper, a stoichiometric epoxy-amine network with moisture content ranging from 0 to 4.75 mol/L (0 to 8 wt %) was modeled and three types of hydrogen bonds (HBs) were identified in the dry network.
Journal ArticleDOI
Water hydrogen-bond dynamics close to hydrophobic and hydrophilic groups
TL;DR: In this article, the analysis of molecular dynamics calculations where we simulate the kinetics of the breaking and forming of hydrogen bonds in distinctly different environments: liquid water and concentrated aqueous solution of DMSO.
Journal ArticleDOI
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory.
TL;DR: AIMD simulations using the fragment-based coupled cluster theory accurately reveal the structural and dynamical properties of liquid water.
Journal ArticleDOI
Understanding the population, coordination, and orientation of water species contributing to the nonlinear optical spectroscopy of the vapor-water interface through molecular dynamics simulations.
TL;DR: It is found that surface water molecules that possess one proton donor bond and two proton acceptor bond make the dominant contribution to both the SSP- and SPS-polarized spectral responses and are located within an angstrom of the Gibbs dividing surface.
Journal ArticleDOI
Hydrogen bonding analysis of glycerol aqueous solutions: A molecular dynamics simulation study
TL;DR: In this paper, a micro-scale simulation of glycerol-water systems with different concentrations has been performed using a molecular dynamics simulation method and it has been found that the hydrogen bonding ability of oxygen atom in water is stronger than that of oxygen atoms in glycerols.