[HTML][HTML] Density functional theory model for calculating pore size distributions: pore structure of nanoporous catalysts
Using the example of nanoporous catalysts, we discuss the non-local density functional
theory (NLDFT) model applied to physical adsorption of nitrogen and argon. The model has …
theory (NLDFT) model applied to physical adsorption of nitrogen and argon. The model has …
Enrichment at vapour–liquid interfaces of mixtures: Establishing a link between nanoscopic and macroscopic properties
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-
monotonic behaviour with a maximum that can be many times larger than the densities in …
monotonic behaviour with a maximum that can be many times larger than the densities in …
[書籍][B] Theory of Molecular Fluids: Volume 2: Applications
CG Gray, KE Gubbins, CG Joslin - 2011 - books.google.com
Existing texts on the statistical mechanics of liquids treat only spherical molecules. However,
nearly all fluids of practical interest are composed of non-spherical molecules that are often …
nearly all fluids of practical interest are composed of non-spherical molecules that are often …
Pressure tensor for inhomogeneous fluids
We develop a simple, efficient, and general statistical mechanical technique for calculating
the pressure tensor of an atomic fluid. The method is applied to the case of planar Poiseuille …
the pressure tensor of an atomic fluid. The method is applied to the case of planar Poiseuille …
Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
Canonical molecular dynamics MD and Monte Carlo MC simulations for liquid/vapor
equilibrium in truncated Lennard-Jones fluid have been carried out. Different results for …
equilibrium in truncated Lennard-Jones fluid have been carried out. Different results for …
[HTML][HTML] A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
The pressure tensor (equivalent to the negative stress tensor) at both microscopic and
macroscopic levels is fundamental to many aspects of engineering and science, including …
macroscopic levels is fundamental to many aspects of engineering and science, including …
[HTML][HTML] The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures
In their seminal monograph'Molecular Theory of Capillarity', Rowlinson and Widom describe
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
Liquid-vapor interfaces of alkane oligomers: structure and thermodynamics from molecular dynamics simulations of chemically realistic models
JG Harris - The Journal of Physical Chemistry, 1992 - ACS Publications
The equilibrium and nonequilibrium properties of materials at interfaces play a critical role in
understanding a variety of processes including adhesion, wetting, and lubrication. Most of …
understanding a variety of processes including adhesion, wetting, and lubrication. Most of …
Pressure enhancement in carbon nanopores: a major confinement effect
Phenomena that occur only at high pressures in bulk phases are often observed in
nanopores, suggesting that the pressure in such confined phases is large. We report a …
nanopores, suggesting that the pressure in such confined phases is large. We report a …
Mass transfer through vapour–liquid interfaces: A molecular dynamics simulation study
ABSTRACT A quasi-stationary molecular dynamics simulation method for studying mass
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …