Discovery Projects - Grant ID: DP0208804

Funding Activity

Website
http://dataportal.arc.gov.au/NCGP/Web/Grant/Grant/DP0208804

Funding Status
Closed

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Funded Activity Summary

Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.

Funded Activity Details

Start Date: 01-01-2004

End Date: 31-12-2006

Funding Scheme: Discovery Projects

Funding Amount: $292,000.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Chemical Engineering | Chemical Engineering Not Elsewhere Classified | Theoretical And Computational Chemistry Not Elsewhere Classified |

ANZSRC Socio-Economic Objective (SEO)

Chemical sciences | Physical sciences

Other Keywords

Chemical Engineering | Chemical Engineering Not Elsewhere Classified | Chemical sciences | Physical sciences | Theoretical And Computational Chemistry Not Elsewhere Classified

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