An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics

0376392 - ÚCHP 2013 RIV US eng J - Článek v odborném periodiku
Sirk, T.W. - Slizoberg, Y.R. - Brennan, J.K. - Lísal, Martin - Andzelm, J.W.
An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics.
Journal of Chemical Physics. Roč. 136, č. 13 (2012), s. 134903. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA MŠMT LH12020
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: diffusion * polymer melts * stress-strain relations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.164, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0208804