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ORAL PRESENTATION
Session: 3 Non-equilibrium thermodynamics and Molecular Dynamics
(scheduled: Monday, 14:25 )
Microscopic chaos in shear and elongational flows
F. Frascoli1, D.J. Bernhardt (nee Searles)2, B.D. Todd1
1 Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122, Australia
2 School of Science, Griffith University, Brisbane, Queensland 4111, Australia
The simulation of atoms and molecules under planar elongational flow in a nonequilibrium steady state for arbitrarily long times has recently been made possible by an appropriate implementation of nonequilibrium molecular dynamics (NEMD) with suitable periodic boundary conditions. We address some fundamental questions regarding the chaotic behaviour of this type of flow and compare its chaotic properties with the behaviour of fluids under planar shear flow. We analyse the spectra of Lyapunov exponents for a number of state points where the energy dissipation is the same for both flows, simulating a nonequilibrium steady state for isoenergetic and isokinetic constrained dynamics. We test the conjugate pairing rule and confirm its validity for planar elongation flow, as is expected from the Hamiltonian nature of the adiabatic equations of motion. Discussion about the chaoticity of the convective part of the flows, the link between Lyapunov exponents and viscosity and phase space contraction will also be presented. © IWNET 2006
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and Kleanthi for IWNET 2006