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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Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network
Alexander Kaiser,Oksana B. Ismailova,Antti Koskela,Stefan E. Huber,Marcel Ritter,Biagio Cosenza,Werner Benger,Renat R. Nazmutdinov,Michael Probst +8 more
TL;DR: Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure and the population correlation function is used as a statistical measure for the hydrogen- bond lifetime.
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Structure and Dynamics of the Liquid–Water/Zinc-Oxide Interface from Machine Learning Potential Simulations
TL;DR: In this paper, the structure and dynamics of liquid water interacting with the two most stable ZnO surfaces, (1010) and (1120), by means of reactive molecular dynamics simulations based on a machine learning high-dimensional neural network potential.
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Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.
TL;DR: Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric layer with large values of the average dipole moment magnitude and the dipole moments variance, with the breadth of the electrostatic fluctuations far exceeding the expectations of the linear response theories.
Journal ArticleDOI
Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields
TL;DR: In this article, water self-diffusion has been investigated by molecular dynamics simulation through armchair single-walled carbon nanotubes (SWCNTs) implanted in 1-palmytoil-2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC) membrane patches.
Journal ArticleDOI
Modelling the effects of salt solutions on the hydration of calcium ions.
TL;DR: The importance of solution composition in determining the hydrogen-bonding network and ligand-exchange dynamics around metal ions, both in solution and at the mineral-water interfaces, has implications for interactions occurring at the Mineral-water interface, ultimately controlling the mobilization of ions in the environment as well as in industrial processes.