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
Role of hydrogen bonds in thermal conductance at the graphene oxide-H2O interface
TL;DR: In this article, the thermal boundary conductance (TBC) of a GO/water model is investigated to investigate the effects of H-bonds on the TBC and the results reveal that both the density and distribution of hydroxyl groups affect the interfacial Hbonds and further affect the thermal transport at interface.
Journal ArticleDOI
Ion association in hydrothermal aqueous NaCl solutions: implications for the microscopic structure of supercritical water
Mirko Elbers,Christian Schmidt,Christian Sternemann,Christoph J. Sahle,Sandro Jahn,Christian Albers,Robin Sakrowski,Hlynur Gretarsson,Hlynur Gretarsson,Martin Sundermann,Martin Sundermann,Metin Tolan,Max Wilke +12 more
TL;DR: In this article, a combination of in situ X-ray Raman scattering and ab initio molecular dynamics simulations is used to probe the oxygen K-edge of the alkali halide aqueous solution in order to obtain unique information about the oxygen's local coordination around the ions, e.g. solvation-shell structure and the influence of ion pairing.
Journal ArticleDOI
Colored spectrum characteristics of thermal noise on the molecular scale
TL;DR: The thermal noise of solute molecules in water is non-white on the molecular scale, which is in contrast to the conventional theory, and the degree of power spectrum deviation from that of white noise is associated with the average lifetime of the hydrogen bonds between the solute and the solvent molecules.
Journal ArticleDOI
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules.
Sohag Biswas,Bhabani S. Mallik +1 more
TL;DR: Heterogeneous occupancy of water molecules is observed, and the water molecules are found to arrange in a patterned manner in the vicinity of anions with varied local density due to the long-range kosmotropic effect of multivalent sulfate and thiosulfate oxyanions.
Journal ArticleDOI
Influence of interwall interaction in double-walled aluminogermanate nanotubes on mechanical properties
Chih-Han Liu,Dun-Yen Kang +1 more
TL;DR: In this article, double-walled aluminogermanate nanotubes (AlGeNTs) with surface hydroxyl groups capable of forming interwall hydrogen bonds or being bridged by covalent bonds were investigated.