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

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.

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Dissipative particle dynamics simulations on overcharged cylindrical polyelectrolyte brushes with multivalent counterions

Soft Matter ◽

10.1039/b820956a ◽

2009 ◽

Vol 5 (10) ◽

pp. 2101 ◽

Cited By ~ 21

Author(s):

Li-Tang Yan ◽

Xinjun Zhang

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Polyelectrolyte Brushes ◽

Dynamics Simulations

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

Industrial & Engineering Chemistry Research ◽

10.1021/ie100337r ◽

2011 ◽

Vol 50 (1) ◽

pp. 69-77 ◽

Cited By ~ 17

Author(s):

Justin R. Spaeth ◽

Todd Dale ◽

Ioannis G. Kevrekidis ◽

Athanassios Z. Panagiotopoulos

Keyword(s):

Dissipative Particle Dynamics ◽

Coarse Graining ◽

Particle Dynamics ◽

Dynamics Simulations

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

Soft Matter ◽

10.1039/c7sm01170a ◽

2017 ◽

Vol 13 (36) ◽

pp. 6178-6188 ◽

Cited By ~ 20

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.

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

RSC Advances ◽

10.1039/c7ra90090b ◽

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.

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