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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Journal ArticleDOI
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
TL;DR: In this paper, the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions are investigated.
Journal ArticleDOI
Insights on Hydrogen-Bond Lifetimes in Liquid and Supercooled Water
Hugo Martiniano,N. Galamba +1 more
TL;DR: It is shown that the fraction of transiently broken energetic H-bonds increases at low temperatures and that this energetic breakdown is caused by oxygen-oxygen electrostatic repulsions upon too small amplitude librations to disrupt geometric H- bonds.
Journal ArticleDOI
Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids
TL;DR: In this article, molecular dynamics simulations of glutamate(1−) and glutamate(2−) intercalated in Mg−Al double hydroxides (LDHs) were performed to understand molecular-level structural, thermodynamic and kinetic aspects of their interactions with LDHs.
Journal ArticleDOI
Density and temperature effects on the orientational and dielectric properties of supercritical water.
Elvira Guàrdia,Jordi Martí +1 more
TL;DR: A rigid simple point charged potential has been used to model water-water interactions and has revealed to be very satisfactory to reproduce thermodynamic, diffusive, and static dielectric properties of supercritical water.
Journal ArticleDOI
Hydrogen bond breaking mechanism and water reorientational dynamics in the hydration layer of lysozyme.
TL;DR: Computer simulation and a time correlation function technique are used to understand the mechanism and rate of hydrogen bond-breaking in the hydration layer surrounding an aqueous protein and the longevity of the surrounding hydrogen bond network is found to be significantly enhanced near a hydrophilic residue.