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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Journal Article
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations
TL;DR: In this article, the effects of quantum nuclear fluctuations on radial distribution functions, hydrogen-bonding geometries, power spectra, proton transfer barriers, and water self-exchange rates around the Naµ cations, and diffusion coefficients, for the full room-temperature solubility range were investigated.
Dissertation
The effect of climate variables on sapwood anatomy of eucalyptus
TL;DR: The major finding is that xylem vessels in eucalypts taper at variable rates from the base of the stem to the top of the tree, depending on species and environment.
Book ChapterDOI
Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment
Leon de Villiers Engelbrecht,Francesca Mocci,Yong-Lei Wang,S. M. Perepelytsya,Tudor Vasiliu,Aatto Laaksonen,Aatto Laaksonen +6 more
TL;DR: In this article, the authors introduce the methodology of computer simulations and illustrate with several examples of the often-unexpected behavior of many liquid mixtures, including deep eutectic solvents and ionic liquid systems.
Journal ArticleDOI
Molecular simulation of methane hydrate growth confined into a silica pore
Ángel M. Fernández-Fernández,M. M. Conde,Germán Pérez-Sánchez,Martín Pérez-Rodríguez,Manuel M. Piñeiro +4 more
TL;DR: In this paper , the growth of a methane hydrate seed within a silica slit pore of fixed width has been studied using All-Atom Molecular Dynamics (AA-MD).
Journal ArticleDOI
Mixing enthalpy and liquid–liquid equilibrium of aqueous polyethylene glycol (PEG) solutions
TL;DR: In this paper, a detailed association model taking into account self-association of water, self-Association of polymer and cross association was proposed to predict the correlation and prediction of liquid-liquid equilibria (LLEs), mixing enthalpies and hydration numbers of PEG in an aqueous solution.