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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A nanoscale insight into the formation damage of carbonate reservoir due to water incompatibility during smart water injection: a molecular dynamics study
Journal ArticleDOI
Hydrogen bonding in liquid water at 1 GPa : Molecular dynamics simulation study of TIP4P/2005 water model
TL;DR: In this article , the structure and dynamics of liquid water at 1 GPa and in the temperature range 300-230 K were investigated using molecular dynamics simulations of TIP4P/2005 water model.
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Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture
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Retention of organic matter on the surface of illite particle under the influence of different cations: A molecular dynamics simulation study
TL;DR: In this paper , the authors used molecular dynamics simulation to investigate the retention of TNB (Temple-Northeastern-Birmingham) molecules on illite surface, considering four cation types (K+, Na+, Mg2+, and Ca2+) and three ionic concentrations (0.1, 0.3, and 0.6 mol/L).
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Detecting Liquid-Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering.
TL;DR: In this paper , a methanol/hexane mixture is simulated at various temperatures and structural changes associated with demixing are analyzed, showing that the topological properties of the H-bond network change abruptly as the system crosses the demix line.