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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The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride
TL;DR: The dynamic dispersal of a large solute aggregate into [BMIM]Cl was studied, finding that solutes with hydroxyl groups tend to form complexes with the chloride ions, believed to be responsible for the decreased diffusivity and elevated dispersion seen in simulations with [BM IM]Cl.
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A modified two-state empirical valence bond model for proton transport in aqueous solutions
TL;DR: A refined two-state empirical valence bond method, which is based on the EVB model of Walbran and Kornyshev and the anharmonic water force field, is developed in order to describe efficiently excess proton transport via the Grotthuss mechanism.
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Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement
TL;DR: The cage jump model enables the connection between H-bond dynamics and molecular diffusivity and provides a good description of the self-diffusion constant that is determined in turn from the long-time behavior of the mean square displacement.
Journal ArticleDOI
The influence of a solvent on the electronic transport across diamondoid-functionalized biosensing electrodes
TL;DR: It is demonstrated that the presence of water does not hinder the detection of a mutation over a healthy DNA nucleotide in electrodes embedded in nanopores using quantum-mechanical calculations.
Journal ArticleDOI
Hydration of NH 4 + in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
Jianqing Guo,Liying Zhou,Andrea Zen,Andrea Zen,Angelos Michaelides,Angelos Michaelides,Xifan Wu,Enge Wang,Limei Xu,Ji Chen,Ji Chen +10 more
TL;DR: This study highlights how subtle changes in the electronic structure of hydrogen bonds impacts the hydration structure, which consequently affects the dynamics of ions and molecules in hydrogen bonded systems.