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On Cats, Maps and Nanoflows: Some Recent Developments in Computational Nanofluidics

A/Prof Billy D. Todd

Centre for Molecular Simulation, Swinburne University of Technology

3.30pm, Friday 23 July 2004, AR103 Seminar Room, Graduate Research Centre

The molecular simulation of fluids has in recent years become an exciting field of fundamental and applied research. On a fundamental level, problems in statistical mechanics and classical dynamics once thought intractable are now feasible with the aid of modern supercomputers. Advances made on this level include the study of systematic departures from conventional Navier-Stokes fluid dynamics on molecular length and time-scales and the connection between statistical mechanics and the theory of dynamical systems (i.e., chaos). On the applied front, the advances made in molecular simulation are allowing more refined predictions of the thermophysical, viscoelastic and transport properties of fluids for nanotechnological applications.

In this seminar some recent advances made at the Centre for Molecular Simulation at Swinburne will be discussed, with a particular focus on the problem of nano-scale fluids far from equilibrium. It will be demonstrated how novel materials such as dendrimers can be successfully modelled using non-equilibrium molecular dynamics methods and how the distortion of their geometry by the imposed field has a significant influence on the transport properties of such fluids. Furthermore, we reveal how a famous chaotic mapping scheme can be usefully employed for molecular dynamics simulations of an important industrial flow, namely elongational flow. Finally, we develop a non-local constitutive model for the transport coefficients of nano-confined fluids (e.g., flows in nanoporous materials) and show how such a model can be used to predict the flow profiles for fluids in arbitrary nano-confined geometries without the restricting (and incorrect!) assumptions of conventional Navier-Stokes hydrodynamics.

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