Improved Nanoscale and Molecular Models for Nanostructured Carbons and their Applications in Simulation of Confined Fluids (2005-2007)

This project seeks to develop and compare improved nanoscale and molecular models for carbons and utilize these to study the behaviour of fluids confined in their nanostructure. In particular a new slit pore model characterization incorporating wall heterogeneity in terms of a wall thickness distribution as well as a new molecular transport theory of the CI s will be extended and validated against molecular simulations and experiments with model systems. Molecular models based on reverse Monte Carlo simulation will also be investigated. The different approaches to modeling carbon will be discriminated with the help of experimental studies ultimately leading to a tractable model of adsorption dynamics based on molecular fundamentals