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New parametrization method for dissipative particle dynamics

Travis, K.P., Bankhead, M., Good, K. and Owens, S.L. (2007) New parametrization method for dissipative particle dynamics. Journal of Chemical Physics, 127 (014109). ISSN 1089-7690

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Abstract

We introduce an improved method of parameterizing the Groot-Warren version of Dissipative Particle Dynamics (DPD) by exploiting a correspondence between DPD and Scatchard-Hildebrand regular solution theory. The new parameterization scheme widens the realm of applicability of DPD by first removing the restriction of equal repulsive interactions between like beads, and second, by relating all conservative interactions between beads directly to cohesive energy densities.

We establish the correspondence by deriving an expression for the Helmoltz free energy of mixing obtaining a heat of mixing which is exactly the same form as that for a regular mixture (quadratic in the volume fraction) and an entropy of mixing which reduces to the ideal entropy of mixing for equal molar volumes. We equate the conservative interaction parameters in the DPD force law to the cohesive energy densities of the pure fluids providing an alternative method of calculating the self-interaction parameters as well as a route to the cross-interaction parameter.

We validate the new parameterization by modelling the binary system: SnI4/SiCl4, which displays liquid-liquid coexistence below an upper critical solution temperature around 140°C. A series of DPD simulations were conducted at a set of temperatures ranging from 0°C to above the experimental upper critical solution temperature using conservative parameters based on extrapolated experimental data. These simulations can be regarded as being equivalent to a quench from a high temperature to a lower one at constant volume.

Our simulations recover the expected phase behaviour ranging from solid-liquid coexistence to liquid-liquid co-existence and eventually leading to a homogeneous single phase system. The results yield a binodal curve in close agreement with one predicted using regular solution theory, but, significantly, in closer agreement with actual solubility measurements.

Item Type: Article
Copyright, Publisher and Additional Information: © 2007 American Institute of Physics. This is an author produced version of a paper published in Journal of Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy.
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Depositing User: Sherpa Assistant
Date Deposited: 05 Nov 2007 16:56
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1063/1.2746325
Status: Published
Publisher: American Institute of Physics
Refereed: Yes
Identification Number: 10.1063/1.2746325
URI: http://eprints.whiterose.ac.uk/id/eprint/3401

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