Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis-polybutadiene

2004 ◽  
Vol 121 (13) ◽  
pp. 6538-6546 ◽  
Author(s):  
X. Guerrault ◽  
B. Rousseau ◽  
J. Farago
Keyword(s):  
Polymer Melts ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Potential Of Mean Force ◽  
Dynamics Simulations

Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs

2013 ◽  
Vol 138 (10) ◽  
pp. 104907 ◽  
Author(s):  
Michael Langeloth ◽  
Yuichi Masubuchi ◽  
Michael C. Böhm ◽  
Florian Müller-Plathe
Keyword(s):  
Polymer Melts ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Simulations

scholarly journals Thinning Approximation for Calculating Two-Dimensional Scattering Patterns in Dissipative Particle Dynamics Simulations under Shear Flow

Polymers ◽  
2018 ◽  
Vol 10 (11) ◽  
pp. 1224 ◽  
Author(s):  
Katsumi Hagita ◽  
Takahiro Murashima ◽  
Nobuyuki Iwaoka
Keyword(s):  
Shear Flow ◽  
Polymer Melts ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Shear Direction ◽  
Two Dimensional ◽  
Bond Lengths ◽  
Dynamics Simulations

Modifications to improve thinning approximation (TA) were considered in order to calculate two-dimensional scattering patterns (2DSPs) for dissipative particle dynamics (DPD) simulations of polymer melts under a shear flow. We proposed multipoint TA and adaptive TA because the bond lengths in DPD chains vary widely when compared to those in Kremer–Grest (KG) chains, and the effectiveness of these two types of TA for the two major DPD parameter sets were investigated. In this paper, we report our findings on the original DPD model with soft bonds and that with rigid bonds. Based on the behavior of the 2DSPs and the distribution of orientations of the bond vectors, two spot patterns originating from the oriented chain correlations were observed when distinct distributions of the highly oriented bond vectors in the shear direction were obtained. For multipoint TA, we concluded that at least two additional midpoints ( n mid ≥ 2 ) are required to clearly observe the two spot patterns. For adaptive TA, a dividing distance of l ATA ≤ 0.4 is sufficient for clear observation, which is consistent with the requirement of n mid ≥ 2 for multipoint TA.

Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations†

2011 ◽  
Vol 50 (1) ◽  
pp. 69-77 ◽  
Author(s):  
Justin R. Spaeth ◽  
Todd Dale ◽  
Ioannis G. Kevrekidis ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Dynamics Simulations

A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽  
2017 ◽  
Vol 13 (36) ◽  
pp. 6178-6188 ◽  
Author(s):  
Haina Tan ◽  
Chunyang Yu ◽  
Zhongyuan Lu ◽  
Yongfeng Zhou ◽  
Deyue Yan
Keyword(s):  
Phase Diagrams ◽  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
First Time ◽  
Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

scholarly journals Correction: Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (66) ◽  
pp. 41787-41787
Author(s):  
Yue Ma ◽  
Yuxiang Wang ◽  
Xuejian Deng ◽  
Guanggang Zhou ◽  
Shah Khalid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Proton Conduction ◽  
Mesoscale Structure ◽  
Dynamics Simulations

Correction for ‘Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane’ by Yue Ma et al., RSC Adv., 2017, 7, 39676–39684.

scholarly journals Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39676-39684 ◽  
Author(s):  
Yue Ma ◽  
Yuxiang Wang ◽  
Xuejian Deng ◽  
Guanggang Zhou ◽  
Sha Khalid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Proton Conduction ◽  
Small Particles ◽  
Cluster Network ◽  
Mesoscale Structure ◽  
Dynamics Simulations

The blend morphologies evolve from disordered small particles to a regular PVDF cluster network, which were connected by SPEEK cylindrical channels.

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