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
QM/MM simulations of polyols in aqueous solution
TL;DR: In this paper, the authors present QM/MM molecular dynamics simulations of aqueous solutions of polyols, where the solute is treated at the AM1 semi-empirical level and the TIP3P potential is used for the water molecules.
Journal ArticleDOI
Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures
Christoph Schran,Dominik Marx +1 more
TL;DR: Interestingly, upon reaching temperatures of about 1 K, the spatial quantum delocalization of the heavy oxygens approaches that of the protons for relatively weak spatial constraints, and even significantly exceeds the latter in the case of the centered hydrogen bond in the Zundel complex.
Journal ArticleDOI
Pressure dependence on the single-particle dynamics and hydrogen-bond structural relaxation of water–DMSO mixtures under ambient and cold conditions
TL;DR: In this paper, the effects of pressure on the single-particle translational and rotational dynamics and the hydrogen-bond structural relaxation of water-dimethyl sulfoxide (DMSO) mixtures were investigated under ambient and cold conditions using classical molecular dynamics simulations.
Journal ArticleDOI
Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics.
Vivek K. Yadav,Michael L. Klein +1 more
TL;DR: The results show that NMA exhibits faster hydrogen bond dynamics in methanol than in water, with an accompanying blue shift of the vibrational frequencies with respect to water.
Dissertation
From Brownian motion to supercooled water in confinements - a molecular dynamics simulation study
TL;DR: In this paper, the authors used power-law waiting time distributions to describe motion in a harmonic potential of water in confinements and found that the surface strongly affects the structure of water.