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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Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water
TL;DR: The results indicate that while FeS is thermodynamically stable in aqueous solution, the formation of a Fe2S2 cluster is endergonic, and dissociation is preferred under natural water conditions.
Journal ArticleDOI
Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations
Erin Tsai,Hishara Keshani Gallage Dona,Xinjie Tong,Pu Du,Brian Novak,Rolf David,Steven W. Rick,Yonghui Zhang,Revati Kumar +8 more
TL;DR: In this paper , all-atom molecular dynamics (MD) simulations were performed on micelles formed by a series of sequence-defined ionic polypeptoid block copolymers consisting of a hydrophobic segment and an hydrophilic segment in an aqueous solution.
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How does the dehydration change the host–guest association under homogeneous and heterogeneous conditions?
TL;DR: The thermodynamic properties of association of some inorganic ions with β-cyclodextrins in aqueous solution are determined under both free α-CD and surface confined β-CD conditions using atomistic simulations and the differences observed as a function of the anions are interpreted through an atomistic description.
Journal ArticleDOI
Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichiometric and reduced surfaces of titania and the adsorption of water
TL;DR: The model extends the model introduced in two previous papers from molecular and liquid applications into the solid state, thus completing the task of providing a comprehensive and unified scheme for studying chemical reactions, particularly aimed at problems in catalysis and electrochemistry.
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Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
Animesh Agarwal,Luigi Delle Site +1 more
TL;DR: In this article, the authors show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques available in literature.