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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Some views about indoor air photocatalytic treatment using TiO2: Conceptualization of humidity effects, active oxygen species, problem of C1–C3 carbonyl pollutants
TL;DR: In this paper, an overview of photocatalytic purification/deodorization of indoor air using TiO 2 includes four parts, including the formation and role of superoxide, singlet molecular oxygen and labile surface oxygen atoms.
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Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation.
TL;DR: A reactive high-dimensional neural-network potential is developed and used to elucidate the structural and dynamical properties of the interfacial species at the liquid-water-metal-oxide interface, using the nonpolar ZnO(101̅0) surface as a prototypical case.
Journal ArticleDOI
Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids.
TL;DR: Using first-principles molecular dynamics simulations, the structural and dynamical hydrogen bonding in the ionic liquid is characterized and a superior role for the most acidic hydrogen bond (at H2) as compared to the two other hydrogen atoms at the rear.
Journal ArticleDOI
Water pair potential of near spectroscopic accuracy. II. Vibration-rotation-tunneling levels of the water dimer
Gerrit C. Groenenboom,Paul E. S. Wormer,A. van der Avoird,Eric M. Mas,Robert Bukowski,Krzysztof Szalewicz +5 more
TL;DR: In this article, the rotational quantum numbers J and K < 2 were used to obtain the SAPT-5s water pair potential, which gives a good representation of the experimental high-resolution far-infrared spectrum of the water dimer.
Journal ArticleDOI
Water−Hydrocarbon Interfaces: Effect of Hydrocarbon Branching on Interfacial Structure
TL;DR: Intrinsic density profiles for water and hydrocarbons with respect to the hydrocarbon and water surface, respectively, resemble density profiles of liquids in the presence of a wall.