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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Water structure-forming capabilities are temperature shifted for different models.
TL;DR: A large number of water models exist for molecular simulations as mentioned in this paper, which differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the densi...
Journal ArticleDOI
Invasion of Pb2+ into montmorillonite-illite clay and the response of interlayer K+ and water
TL;DR: In this article, the influence of heavy metal invasion on the swelling properties of montmorillonite-illite clay (Mt/I) and the stability of interlayer K+ and water was investigated.
Journal ArticleDOI
Solvation of Phenylglycine- and Leucine-Derived Chiral Stationary Phases: Molecular Dynamics Simulation Study
Sorin Nita,N. M. Cann +1 more
TL;DR: Despite the similarities between phenylglycine and leucine, the interfaces are distinct both in terms of the selector orientations at the surface and in the number of hydrogen bonds formed with 2-propanol.
Journal ArticleDOI
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions.
TL;DR: Analysis of the results showed that the hydrogen bond lifetimes were longer and solvent exchange energy barriers were larger in solutions with counterions in comparison with the solution with no counterions, implying that the presence of the counterions induces a strengthening of the Th4+ hydration shell.
Journal ArticleDOI
Systematic approach for wettability prediction using molecular dynamics simulations.
TL;DR: A 3D wetting space is proposed to evaluate liquids wettability and judge their suitability for specific substrates and it is found that wetting properties are obtained with a good accuracy when taking into account the hydrogen-bonding and polar interactions in the geometric sum of the solubility parameter.