An enhanced entangled polymer model for dissipative particle dynamics

TW Sirk and YR Slizoberg and JK Brennan and M Lisal and JW Andzelm, JOURNAL OF CHEMICAL PHYSICS, 136, 134903 (2012).

DOI: 10.1063/1.3698476

We develop an alternative polymer model to capture entanglements within the dissipative particle dynamics (DPD) framework by using simplified bond-bond repulsive interactions to prevent bond crossings. We show that structural and thermodynamic properties can be improved by applying a segmental repulsive potential (SRP) that is a function of the distance between the midpoints of the segments, rather than the minimum distance between segments. The alternative approach, termed the modified segmental repulsive potential (mSRP), is shown to produce chain structures and thermodynamic properties that are similar to the softly repulsive, flexible chains of standard DPD. Parameters for the mSRP are determined from topological, structural, and thermodynamic considerations. The effectiveness of the mSRP in capturing entanglements is demonstrated by calculating the diffusion and mechanical properties of an entangled polymer melt. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.3698476

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