The recent structure-based coarse graining of polymer melts using PRISM theory does not give thermodynamic consistency

Polymer ◽  
2017 ◽  
Vol 111 ◽  
pp. 103-106 ◽  
Author(s):  
Qiang Wang ◽  
Delian Yang
Keyword(s):  
Polymer Melts ◽  
Coarse Graining ◽  
Thermodynamic Consistency

A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene

2009 ◽  
Vol 11 (12) ◽  
pp. 1942 ◽  
Author(s):  
T. Strauch ◽  
L. Yelash ◽  
W. Paul
Keyword(s):  
Polymer Melts ◽  
Coarse Graining

Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates

1998 ◽  
Vol 49 (2-3) ◽  
pp. 61-74 ◽  
Author(s):  
W. Tschöp ◽  
K. Kremer ◽  
J. Batoulis ◽  
T. Bürger ◽  
O. Hahn
Keyword(s):  
Polymer Melts ◽  
Coarse Graining

Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

2010 ◽  
Vol 144 ◽  
pp. 25-42 ◽  
Author(s):  
Paola Carbone ◽  
Hossein Ali Karimi-Varzaneh ◽  
Florian Müller-Plathe
Keyword(s):  
Polymer Melts ◽  
Coarse Graining

Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency

Soft Matter ◽  
2018 ◽  
Vol 14 (35) ◽  
pp. 7126-7144 ◽  
Author(s):  
Mohammadhasan Dinpajooh ◽  
Marina G. Guenza
Keyword(s):  
Integral Equation ◽  
Computational Efficiency ◽  
Polymer Melts ◽  
Coarse Graining ◽  
Atomistic Simulations ◽  
Potential Range ◽  
Variable Resolution ◽  
Soft Spheres ◽  
High Level

The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical consistencies with the related atomistic simulations. Taking advantage of the accuracy and transferability of the IECG model, we investigate the relation between the level of coarse-graining, the range of the CG potential, and the computational efficiency of a CG model.

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