A dissipative particle dynamics model of carbon nanotubes

Abstract In this study we present an alternative dissipative particle dynamics (DPD) parametrization strategy based on data extracted from the united-atom molecular simulations. The model of the homogalacturonan was designed to test the ability of the formation of large-scale structures via hydrogen bonding in water. The extraction of coarse-grained parameters from atomistic molecular dynamics was achieved by means of the proposed molecule aggregation algorithm based on an iterative nearest neighbour search. A novel approach to a time-scale calibration scheme based on matching the average velocities of coarse-grained particles enabled the DPD forcefield to reproduce essential structural features of homogalacturonan molecular chains. The successful application of the proposed parametrization method allowed for the reproduction of the shapes of radial distribution functions, particle velocities and diffusivity of the atomistic molecular dynamics model using DPD force field. The structure of polygalacturonic acid molecules was mapped into the DPD force field by means of the distance and angular bond characteristics, which closely matched the MD results. The resulting DPD trajectories showed that randomly dispersed homogalacturonan chains had a tendency to aggregate into highly organized 3D structures. The final structure resembled a three-dimensional network created by tightly associated homogalacturonan chains organized into thick fibres.

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Dissipative-particle-dynamics model for two-phase flows

Physical Review E ◽

10.1103/physreve.74.056701 ◽

2006 ◽

Vol 74 (5) ◽

Cited By ~ 31

Author(s):

Anupam Tiwari ◽

John Abraham

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Dynamics Model ◽

Two Phase Flows ◽

Two Phase

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Dynamical regimes in the dissipative particle dynamics model

Physical Review E ◽

10.1103/physreve.59.6340 ◽

1999 ◽

Vol 59 (6) ◽

pp. 6340-6347 ◽

Cited By ~ 33

Author(s):

Pep Español ◽

Mar Serrano

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Dynamics Model ◽

Dynamical Regimes

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Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

Computer Physics Communications ◽

10.1016/j.cpc.2015.06.012 ◽

2015 ◽

Vol 196 ◽

pp. 255-266 ◽

Cited By ~ 2

Author(s):

Nicolas Moreno ◽

Suzana P. Nunes ◽

Victor M. Calo

Keyword(s):

Model Reduction ◽

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Polymer Chains ◽

Model Description ◽

Dynamics Model ◽

Consistent Model

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Orientation and Dispersion Evolution of Carbon Nanotubes in Ultra High Molecular Weight Polyethylene Composites under Extensional-Shear Coupled Flow: A Dissipative Particle Dynamics Study

Polymers ◽

10.3390/polym11010154 ◽

2019 ◽

Vol 11 (1) ◽

pp. 154 ◽

Cited By ~ 13

Author(s):

Junxia Wang ◽

Changlin Cao ◽

Xiaochuan Chen ◽

Shijie Ren ◽

Yu Chen ◽

...

Keyword(s):

Carbon Nanotubes ◽

Molecular Weight ◽

High Molecular Weight ◽

Dissipative Particle Dynamics ◽

Mean Square Displacement ◽

Particle Dynamics ◽

Distribution Functions ◽

Coupled Flow ◽

Uhmwpe Composites ◽

Ultra High Molecular Weight

The property of carbon nanotubes (CNTs)-based composites are significantly dependent on the orientation and dispersion evolution of CNTs in the polymer matrix. In this work, the dissipative particle dynamics (DPD) simulations are employed to discover the orientation and dispersion evolution of CNTs in ultra–high molecular weight polyethylene (UHMWPE) under extensional–shear coupled flow conditions for the first time. In this paper, we investigate the roles of the increasing extensional-shear coupled rate in morphology of CNTs/UHMWPE composites by varying CNTs concentration and observe that the system under consideration lies in the same evolution morphologies. When comparing our results for various morphologies, we notice that the orientation is affected more significantly by changing the extensional-shear coupled rates. A good alignment appears with an increase of extensional-shear coupled rates, which transform it into ordered morphology. In addition, a higher extensional-shear coupled rate does not necessarily contribute to better dispersion even though CNTs concentration varies, as shown by the mean square displacement (MSD) and the relative concentration distribution functions of CNTs in CNTs/UHMWPE composites.

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