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
Water coordination structures and the excess free energy of the liquid
TL;DR: The study emphasizes the need to acknowledge the intrinsic solvent properties in interpreting the hydration structure of any solute, with particular care in cases where the solute-solvent interaction strength is similar to that between the solvent molecules.
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Water Dynamics at Protein-Protein Interfaces: Molecular Dynamics Study of Virus-Host Receptor Complexes.
TL;DR: Molecular dynamics simulations are utilized to study water dynamics in interstitial regions between two proteins to find that while the interstitial waters tend to occupy crystallographic sites, almost all waters exhibit residence times of less than hundred picoseconds in theinterstitial region.
Journal ArticleDOI
Molten alkali halides – temperature dependence of structure, dynamics and thermodynamics
TL;DR: The structural analysis provided here contributes to a more coherent picture of the coordination numbers in alkali halides than what is currently available from experimental data, and contributes to an improved understanding of the microscopic origin of dynamical properties, such as e.g. conductivity of salt melts.
Journal ArticleDOI
Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution.
Leila Hennous,Abdel Razzak Abdel Hamid,Ronan Lefort,Denis Morineau,Patrice Malfreyt,Aziz Ghoufi +5 more
TL;DR: The overall results are consistent with the existence of a topological change in the liquid structure occurring at about xc = 0.5 from a hypernetted percolating network to independent nanodomains of n-butanol molecules embedded in the n-bromobutane phase.
Journal ArticleDOI
Insight on the sodium and chloride ions adsorption mechanism on the ettringite crystal: Structure, dynamics and interfacial interaction
TL;DR: In this paper, molecular dynamics was utilized to investigate the molecular structure, dynamics and interfacial bonding for the water and ions in the vicinity of ettringite crystal surface, which is fundamental to the durability of cement-based material.