Journal ArticleDOI
Orientational correlations near interfaces. Computer simulations of water and electrolyte solutions in confined environments
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In this paper, the authors summarize the current understanding of orientational correlations in liquid water and aqueous solutions near interfaces, as obtained from computer simulation studies and present a number of examples in which they discuss the magnitude and the range of orientation anisotropy and its dependence on the nature of the interface (non-polar, polar, or metallic) and the geometry of the interfaces (planar or curved).About:
This article is published in Journal of Molecular Liquids.The article was published on 1998-10-01. It has received 22 citations till now.read more
Citations
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Journal ArticleDOI
Molecular Dynamics Simulations of the Interior of Aqueous Reverse Micelles
TL;DR: In this paper, the interior of an aqueous reverse micelle is modeled as a rigid spherical cavity, treating only the surfactant head groups and water at a molecular level.
Journal ArticleDOI
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
TL;DR: A first-principles quality high-dimensional neural network potential built from dispersion-corrected density functional theory data in molecular dynamics simulations is used to investigate water-copper interfaces as a prototypical case and finds that in general the copper-water interaction is rather weak.
Journal ArticleDOI
Molecular simulation of water confined in nanoporous silica.
TL;DR: This paper reports on a molecular simulation study of the thermodynamics, structure and dynamics of water confined at ambient temperature in hydroxylated silica nanopores of a width H = 10 and 20 Å, indicating that water molecules within the first adsorbed layer tend to adopt a H-down orientation with respect to the silica substrate and suggesting that the self-diffusivity of confined water is sensitive to the Adsorbed amount.
Journal ArticleDOI
Salt permeation and exclusion in hydroxylated and functionalized silica pores.
TL;DR: Combined ab initio molecular dynamics (AIMD), grand canonical Monte Carlo, and molecular dynamics techniques are used to study the effect of pore surface chemistry and confinement on the permeation of salt into silica nanopore arrays filled with water.
Journal ArticleDOI
Water Confined in Cylindrical Micropores
Arjan Giaya,Robert W. Thompson +1 more
TL;DR: In this article, a model characterizing water-like fluids confined in cylindrical micropores is presented, which is derived based on perturbation theory assuming that the reference system of hard spheres confined in the cylinrical pores is homogenous.
References
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Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Book
Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel,Berend Smit +1 more
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Book
Theory of molecular fluids
TL;DR: In this article, the authors present the following properties of pure and pure fluid: 1. Thermodynamic properties of Pure Fluids 2. Thermal properties of Mixtures 3. Surface properties 4. Structure Factor 5. Spectroscopic properties 6.
BookDOI
Fundamentals of Inhomogeneous Fluids
TL;DR: Development of theories of inhomogeneous fluids, J.R. Rowlinson statistical mechanical sum rules, Douglas Henderson density functionals in the theory of non-uniform fluids, and kinetic theory of strongly inhomogeneity fluids.