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Home List of Titles A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow
Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/147907
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- A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow
- Hunt, Thomas A.; Bernardi, Stefano; Todd, B. D.
- In this work, we develop a new algorithm for nonequilibrium molecular dynamics of fluids under planar mixed flow, a linear combination of planar elongational flow and planar Couette flow. To date, the only way of simulating mixed flow using nonequilibrium molecular dynamics techniques was to impose onto the simulation box irreversible transformations. This would bring the simulation to an end as soon as the minimum lattice space requirements were violated. In practical terms, this meant repeating the short simulations to improve statistics and extending the box dimensions to increase the total simulation time. Our method, similar to what has already been done for pure elongational flow, allows a cuboid box to deform in time following the streamlines of the mixed flow and, after a period of time determined by the elongational field, to be mapped back and recover its initial shape. No discontinuity in physical properties is present during the mapping and the simulation can, in this way, be extended indefinitely. We also show that the most general form of mixed flow, in which the angle between the expanding (or contracting) direction and the velocity gradient axis varies, can be cast in a so-called canonical form, in which the angle assumes values that are multiples of π (when a mixed flow exists), by an appropriate choice of the field parameters.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Journal of Chemical Physics, Vol. 133, no. 15 (Oct 2010), article no. 154116
- Publication year
- FOR Code(s)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0306 Physical Chemistry (Incl. Structural)
- Algorithm; Mixed flow; Nonequilibrium molecular dynamics
- American Institute of Physics
- Publisher URL
- Copyright © 2010 American Institute of Physics. The published version of the paper is reproduced here with the kind permission of the publisher. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
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