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
More filters
Journal ArticleDOI
Molecular simulation of aqueous solutions at clay surfaces
TL;DR: Results on structural, dynamic and thermodynamic properties and phenomena, including hydration complexes of ions, H bonding networks, modification of the water dynamics with respect to the bulk, and the role of water in the cation exchange between interlayer and interparticle pores are presented.
Journal ArticleDOI
Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
TL;DR: The ab initio results of water density at interfaces can be reproduced reasonably well by classical simulations with a tuned dispersion potential between the surface and water molecules and the classical molecular dynamics simulations with tuned Lennard-Jones surface-water interaction with qualitatively similar results.
Journal ArticleDOI
Hydrogen-bond structure and dynamics at the interface between water and carboxylic acid-functionalized self-assembled monolayers.
TL;DR: The water-CAFSAM hydrogen bonds are found to be long-lived, on the order of tens of picoseconds, and internal CAFSAM chain-chain hydrogen bonds show almost no relaxation on the simulation time scale.
Journal ArticleDOI
Depolarization of water in protic ionic liquids
TL;DR: A mixture of the protic ionic liquid mono-methylammonium nitrate with 1.6 wt% water was investigated from Car-Parrinello molecular dynamics simulations and a larger dipole moment of water was expected due to the good hydrogen bond network incorporation and the charged vicinity of water in the protIC ionicLiquid.
Journal ArticleDOI
Atomistic Simulation Study of the Coupled Motion of Amino Acid Residues and Water Molecules around Protein HP-36: Fluctuations at and around the Active Sites
TL;DR: Investigation of atomistic molecular dynamics simulations of HP-36 with explicit water finds that few polar hydrophilic residues remain buried within the core of the protein, which partly explains the lack of structure of water molecules around helix-3.