A new equation of state for homo-polymers in dissipative particle dynamics
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 i...
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Veröffentlicht in: | The Journal of chemical physics 2019-03, Vol.150 (12), p.124104-124104 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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 B2 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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.5058280 |