Journal ArticleDOI
The structure and thermodynamics of a solid–fluid interface
Reads0
Chats0
TLDR
In this paper, two sets of molecular dynamics calculations have been performed for systems of 952 Lennard-Jones particles placed up to surfaces with and without lattice structure, and the calculations are performed for different pressures corresponding to dense fluid states at a temperature above the critical temperature.Abstract:
Two sets of molecular dynamics calculations have been performed for systems of 952 Lennard‐Jones particles placed up to surfaces with and without lattice structure. The calculations are performed for different pressures corresponding to dense fluid states at a temperature above the critical temperature. Only little lattice order is found in the interface and only in the contact layer direct up to the lattice surface. The excess thermodynamic functions, e.g., the surface tension, however, are found to be affected by the particle and lattice structure of the surface.read more
Citations
More filters
Book ChapterDOI
Polymer-silicate nanocomposites : Model systems for confined polymers and polymer brushes
TL;DR: In this article, the static and dynamic properties of polymer-layered silicate nanocomposites are discussed, in the context of polymers in confined spaces and polymer brushes.
Journal ArticleDOI
Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions
Jacob Klein,Eugenia Kumacheva +1 more
TL;DR: In this paper, a surface force balance with extremely high resolution in measuring shear forces has been used to study the properties of films of the simple organic solvents cyclohexane, octamethylcyclotetrasiloxane, and toluene, confined in a gap between smooth solid surfaces.
Journal ArticleDOI
Molecular Dynamics of Fluid Flow at Solid Surfaces
TL;DR: In this paper, the authors used molecular dynamics techniques to study the microscopic aspects of several slow viscous flows past a solid wall, where both fluid and wall have a molecular structure, and found that systems of several thousand molecules are found to exhibit reasonable continuum behavior, albeit with significant thermal fluctuations.
Journal ArticleDOI
Molecular dynamics of narrow, liquid‐filled pores
TL;DR: In this paper, the pore walls are modeled as flat surfaces interacting with the fluid molecules via a continuous potential varying only with perpendicular distance from the wall, and density profiles, solvation forces, interfacial tensions, and self-diffusion coefficients along pore axis were computed.
Journal ArticleDOI
Adsorption and capillary condensation of fluids in cylindrical pores by Monte Carlo simulation in the Gibbs ensemble
TL;DR: In this article, two variations of the technique were developed, the first for equilibrium between a bulk fluid phase and the interior of a pore, and the second for the determination of capillary condensation points.
References
More filters
Book
Theory of simple liquids
TL;DR: In this article, the authors present a mathematical model for time-dependent correlation functions and response functions in liquid solvers, based on statistical mechanics and molecular distribution functions, and show that these functions are related to time correlation functions in Ionic and Ionic liquids.
Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
TL;DR: In this paper, the Fourier transform of the pair correlation function is used to calculate the structure factor of a reference system in which the intermolecular forces are entirely repulsive and identical to the repulsive forces in a Lennard-Jones fluid.
Book
Molecular theory of capillarity
John S. Rowlinson,B. Widom +1 more
TL;DR: The theory of Van Der Waals statistical mechanics of the liquid-gas surface model fluids in the mean-field approximation computer simulation of the calculation of the density profile three-phase equilibrium interfaces near critical points as mentioned in this paper.
Journal ArticleDOI
The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids
TL;DR: In this paper, a new generalization of the linear theory of spinodal decomposition is formulated and by considering a "nearly uniform" fluid, some useful results for the long-wavelength behaviour of the liquid structure factor of various monatomic liquids are obtained.