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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/217935
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- Transient-time correlation function applied to mixed shear and elongational flows
- Hartkamp, Remco; Bernardi, Stefano; Todd, B. D.
- The transient-time correlation function (TTCF) method is used to calculate the nonlinear response of a homogeneous atomic fluid close to equilibrium. The TTCF response of the pressure tensor subjected to a time-independent planar mixed flow of shear and elongation is compared to directly averaged non-equilibrium molecular dynamics (NEMD) simulations. We discuss the consequence of noise in simulations with a small rate of deformation. The generalized viscosity for planar mixed flow is also calculated with TTCF. We find that for small rates of deformation, TTCF is far more efficient than direct averages of NEMD simulations. Therefore, TTCF can be applied to fluids with deformation rates which are much smaller than those commonly used in NEMD simulations. Ultimately, TTCF applied to molecular systems is amenable to direct comparison between NEMD simulations and experiments and so in principle can be used to study the rheology of polymer melts in industrial processes.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology. Faculty of Engineering and Industrial Sciences
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Journal of Chemical Physics, Vol. 136, no. 6 (Feb 2012), article no. 064105
- Publication year
- FOR Code(s)
- 02 Physical Sciences; 03 Chemical Sciences; 09 Engineering
- Elongational flows; NEMD; Non-equilibrium molecular dynamics; Planar mixed flow; Shear flows; Transient-time correlation function; TTCF
- American Institute of Physics
- Publisher URL
- Copyright © 2012 American Institute of Physics. Published version reproduced here with the kind permission of the publisher.
- Additional information
- The authors acknowledge support of the NWO-STW VICI grant No. 10828 and MicroNed grant 4-A-2.
- Full text
- Peer reviewed