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
Unconventional interfacial water structure of highly concentrated aqueous electrolytes at negative electrode polarizations
Chao Li,Ming Chen,Shuai Liu,Xinyao Lu,Jinhui Meng,Jia Jian Yan,Héctor D. Abruña,Guang Feng,Tianquan Lian +8 more
TL;DR: In this paper , the electrical double-layer structure at the interface between a water-in-salt electrolyte and an Au(111) electrode was investigated via in situ Raman spectroscopy and molecular dynamics simulations.
Journal ArticleDOI
Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks
TL;DR: In this paper, a graph-theoretic analysis of intermolecular H-bond networks has been performed using graph theoretic methods to identify and quantify structural patterns and dynamic behavior.
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Restricted dynamics of water around a protein–carbohydrate complex: Computer simulation studies
TL;DR: It is demonstrated that the formation of the protein-carbohydrate complex affects the transverse and longitudinal degrees of freedom of the interfacial water molecules in a heterogeneous manner.
Journal ArticleDOI
Temperature dependence of hydrogen bonding: an investigation of the retention of primary and secondary alcohols in gas-liquid chromatography.
TL;DR: In agreement with experimental measurements, it is observed that the hydrogen bond involving 1-propanol is enthalpically favored, but entropically disfavored compared to 2- Propanol.
Journal ArticleDOI
How strongly can calcium ion influence the hydrogen-bond dynamics at complex aqueous interfaces?
TL;DR: The author has performed three independent molecular dynamics computer simulations to examine the effects of counterion identity on hydrogen-bond dynamics in the enclosed water pool of anionic surfactant-based reverse micelles, indicating that there exists a strong competition between head group-counterion and headgroup-water interactions at such complex interfaces.