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

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

Research output: Contribution to journalArticle

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

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Equations of state
Polymers
equations of state
polymers
virial coefficients
Switching functions
Bond length
Thermodynamics
beads
Molecules
perturbation theory
Chemical analysis
thermodynamics
Temperature
molecules
interactions

PubMed: MeSH publication types

  • Journal Article

Cite this

Minkara, M. S., Hembree, R., Jamadagni, S. N., Ghobadi, A. F., Eike, D. M., & Siepmann, I. (2019). A new equation of state for homo-polymers in dissipative particle dynamics. Journal of Chemical Physics, 150(12), [124104]. https://doi.org/10.1063/1.5058280

A new equation of state for homo-polymers in dissipative particle dynamics. / Minkara, Mona S.; Hembree, Robert; Jamadagni, Sumanth N.; Ghobadi, Ahmad F.; Eike, David M.; Siepmann, Ilja.

In: Journal of Chemical Physics, Vol. 150, No. 12, 124104, 28.03.2019.

Research output: Contribution to journalArticle

Minkara, MS, Hembree, R, Jamadagni, SN, Ghobadi, AF, Eike, DM & Siepmann, I 2019, 'A new equation of state for homo-polymers in dissipative particle dynamics', Journal of Chemical Physics, vol. 150, no. 12, 124104. https://doi.org/10.1063/1.5058280
Minkara, Mona S. ; Hembree, Robert ; Jamadagni, Sumanth N. ; Ghobadi, Ahmad F. ; Eike, David M. ; Siepmann, Ilja. / A new equation of state for homo-polymers in dissipative particle dynamics. In: Journal of Chemical Physics. 2019 ; Vol. 150, No. 12.
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