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
Citations
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Journal ArticleDOI
Ab initio H2O in realistic hydrophilic confinement.
TL;DR: A protocol for the ab initio construction of a realistic cylindrical pore in amorphous silica, serving as a geometric nanoscale confinement for liquids and solutions, is presented.
Journal ArticleDOI
New criteria for cluster identification in continuum systems
TL;DR: In this paper, two new criteria, that involve the microscopic dynamics of the system, are proposed for the identification of clusters in continuum systems, and the qualitative features of the clusters yielded by the criteria are called chemical and physical clusters, respectively.
Journal ArticleDOI
Water cluster approach to study hydrogen‐bonded pattern in liquid water: Ab initio orientational defects in water hexamers and octamers
Journal ArticleDOI
New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics
Elisabete S. C. Ferreira,Iuliia V. Voroshylova,Volodymyr A. Koverga,Volodymyr A. Koverga,Carlos M. Pereira,M. Natália D. S. Cordeiro +5 more
TL;DR: It is demonstrated that the addition of water to the PG phase produces a homogeneous solution and that the hydration interactions prevail over the propylene glycol self-association interactions.
Journal ArticleDOI
Proline-based chiral stationary phases: a molecular dynamics study of the interfacial structure.
M. Ashtari,N. M. Cann +1 more
TL;DR: Molecular dynamics simulations are employed to examine the interfacial structure of two diproline chiral selectors, one with a terminal trimethylacetyl group and one withA terminal t-butyl carbamate group, to assess the energetics of conformational changes along the backbone.