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
Local environment and property of water inside the hollow cylinder of a lipid nanotube.
Hiroharu Yui,Yanli Guo,Kana Koyama,Tsuguo Sawada,George John,Bo Yang,Mitsutoshi Masuda,Toshimi Shimizu +7 more
TL;DR: Investigation of the local environment of water confined inside the hollow cylinder of lipid nanotubes (LNTs) by time-resolved fluorescent measurements and attenuated-total-reflectance infrared (ATR-IR) spectroscopy showed that the hydrogen-bond network of water inside the LNT was more developed than that in bulk water at room temperature.
Journal ArticleDOI
Hydrogen bond detection.
Jens Thar,Barbara Kirchner +1 more
TL;DR: An improvement of the method introduced by Reiher et al. (Theor. Chim. Acta 2001, 106, 379), who mapped the strength of the hydrogen bond onto an easily accessible quantity, namely, the two-center shared-electron number sigma(HA), it is shown that the linear dependence between the interaction energy from the supermolecular approach and s Sigma(HA) is valid for about 120 hydrogen-bonded complexes.
Journal ArticleDOI
Reorientational jump dynamics and its connections to hydrogen bond relaxation in molten acetamide: an all-atom molecular dynamics simulation study.
TL;DR: H-bond relaxation times obtained from the molecular dynamics simulations corroborate well with the time scales associated with the jump and waiting time distributions, suggesting an interrelationship between jump dynamics and H-bonding fluctuations.
Journal ArticleDOI
The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
Anna Kuffel,Jan Zielkiewicz +1 more
TL;DR: Describing the water-water hydrogen bond network structure within the solvation layer around solute molecules and comparison of rigid simple point charges (SPC) and polarizable (POL3) models of water lead to unambiguous conclusion that rigid ( SPC) water model may be successfully used in simulations instead of polarizable(POL3), as no significant differences between these two models have been observed.
Journal ArticleDOI
Orientational Relaxation Dynamics of Liquid Water Studied by Molecular Dynamics Simulation
Yu-ling Yeh,Chung-Yuan Mou +1 more
TL;DR: In this paper, the TIP4P model was used to study the dynamics of water molecules in the liquid state and the biexponential decay of the dipolar autocorrelation function was analyzed.