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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Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations.
TL;DR: It is found that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range, which explains in molecular terms the nanose Cond timescale reported by recent giga-Hertz DR measurements.
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Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study.
Subrata Paul,Sandip Paul +1 more
TL;DR: The calculation of a preferential interaction parameter shows that, at the NMA surface, trehalose molecules are preferred and the preference for urea decreases slightly in ternary solution with respect to the binary solution, and the exclusion of urea molecules in the ternARY urea-NMA-trehalose system causes alleviation in van der Waals interaction energy.
Journal ArticleDOI
Hydrogen-bond dynamics of water in presence of an amphiphile, tetramethylurea: signature of confinement-induced effects
Sandipa Indra,Ranjit Biswas +1 more
TL;DR: In this paper, molecular dynamics simulations of (water+TMU) binary mixtures at various compositions have been performed in order to investigate the microscopic mechanism through which the amphiphiles influence the tetrahedral hydrogen-bond dynamics of liquid water at room temperature.
Journal ArticleDOI
Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration.
TL;DR: Analysis of the rotational constants obtained from a nonlinear least squares fit indicates that additional external perturbations to the energy levels are likely.
Journal ArticleDOI
Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose.
TL;DR: The cellulose-urea dispersion energy and the translational entropy gain of water are the main factors that drive the adsorption of urea on cellulose.