A new equation of state for homo-polymers in dissipative particle dynamics

Mona S. Minkara, Robert H. Hembree, Sumanth N. Jamadagni, Ahmad F. Ghobadi, David M. Eike, J. Ilja Siepmann

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4 Scopus citations

Abstract

A chain-revised Groot-Warren equation of state (crGW-EOS) was developed and tested to describe systems of homo-oligomeric chains in the framework of dissipative particle dynamics (DPD). First, thermodynamic perturbation theory is applied to introduce correction terms that account for the reduction in pressure with an increasing number of bonds at constant bead number density. Then, this EOS is modified by introducing a set of switching functions that yields an accurate second virial coefficient in the low-density limit. The crGW-EOS offers several improvements over the revised Groot-Warren equation of state and Groot-Warren equation of state for chain molecules. We tested the crGW-EOS by using it to predict the pressure of oligomeric systems and the B 2 virial coefficient of chain DPD particles for a range of bond lengths. Additionally, a method is developed for determining the strength of cross-interaction parameters between chains of different compositions and sizes and for thermal and athermal mixtures. We explored how different levels of coarse-graining affect the upper-critical solution temperature.

Original languageEnglish (US)
Article number124104
JournalJournal of Chemical Physics
Volume150
Issue number12
DOIs
StatePublished - Mar 28 2019

Bibliographical note

Funding Information:
This research was supported by the National Science Foundation (Grant No. CBET-1159837), the Procter & Gamble Company, and the University of Minnesota Disability Resource Center through access assistants for Dr. Minkara; specifically, Tanner Lambson, Natalie Guse, and Connor Venteicher. Computational resources were provided by the Minnesota Supercomputing Institute. Preliminary research on DPD simulations of chain fluids by Thilanga Liyana-Arachchi is also acknowledged. Finally, we thank Michael Schmidt (P&G) for running the COSMOTherm calculations used to parameterize the n-alkane/acetic anhydride simulations.

Funding Information:
This research was supported by the National Science Foundation (Grant No. CBET-1159837), the Procter & Gamble Company, and the University of Minnesota Disability Resource Center through access assistants for Dr. Minkara; specifically, Tanner Lambson, Natalie Guse, and Connor Venteicher. Computational resources were provided by the Minnesota Supercomputing Institute. Preliminary research on DPD simulations of chain fluids by Thilanga Liyana-Arachchi is also acknowledged. Finally, we thank Michael Schmidt (P&G) for running the COSMOTherm calculations used to parameterize the n-alkane/acetic anhydride simulations.%blankline%

Publisher Copyright:
© 2019 Author(s).

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