Transient-time correlation function applied to mixed shear and elongational flows

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Title: Transient-time correlation function applied to mixed shear and elongational flows
Author(s): Hartkamp, Remco; Bernardi, Stefano; Todd, B. D.
Abstract: 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
Source: Journal of Chemical Physics, Vol. 136, no. 6 (Feb 2012), article no. 064105
Publication year: 2012
FOR Code(s): 02 Physical Sciences; 03 Chemical Sciences; 09 Engineering
Keyword(s): Elongational flows; NEMD; Non-equilibrium molecular dynamics; Planar mixed flow; Shear flows; Transient-time correlation function; TTCF
Publisher: American Institute of Physics
ISSN: 0021-9606
Publisher URL: http://dx.doi.org/10.1063/1.3684753
Additional information: The authors acknowledge support of the NWO-STW VICI grant No. 10828 and MicroNed grant 4-A-2.
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