Diffusion equation for interacting particles
Article Abstract:
A new approach to molecular diffusion is developed using density functionals for fluxes and the Metropolis algorithm in the mass balance equation. This procedure results in a new equation for diffusion of interacting particles, which has multiple solutions and gives density distributions for coexisting and metastable phases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
An ab initio study of solid nitromethane, HMX, RDX, and CL20: successes and failure of DFT
Article Abstract:
A study has been conducted on four energetic molecular crystals, nitromethane, HMX, RDX, and CL20, with a wide range of basis sets, using the PW91 and PBE density functional theories (DFT). To determine the proper saturation level, different k-point spaces were tested.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
Equilibrium limit of diffusion equation for interacting particles: are bifurcations and multiplicity of correlation functions an artifact or real?
Article Abstract:
The bifurcations and multiplicity in the direct correlation functions of fluids are examined. The structure allows analytical approximation for the direct correlation function over the entire range of fluid densities and temperatures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: String defects connecting pairs of half-integer disclinations and tilting transition of a Langmuir monolayer. Laser-induced local collapse in a Langmuir monolayer
- Abstracts: Strength and character of peptide/anion interactions. Electric impedance spectroscopy of Titania: Influence of gas treatment and of surface area
- Abstracts: Development of new photocatalytic water splitting into H2 and O2 using two different semiconductor photocatalysts and a shuttle redox mediator IO3(super -)/I(super -)