Construction of dissipative particle dynamics models for complex fluids via the Mori–Zwanzig formulation

Soft Matter ◽  
2014 ◽  
Vol 10 (43) ◽  
pp. 8659-8672 ◽  
Author(s):  
Zhen Li ◽  
Xin Bian ◽  
Bruce Caswell ◽  
George Em Karniadakis
Keyword(s):  
Force Fields ◽  
Complex Fluids ◽  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Bottom Up ◽  
Dynamics Models ◽  
Microscopic Dynamics

We present a bottom-up coarse-graining procedure to construct mesoscopic force fields directly from microscopic dynamics.

THE SIMULATION OF POLYSTYRENE/NANOPARTICLES COMPOSITE MICROSPHERES USING DISSIPATIVE PARTICLE DYNAMICS

2013 ◽  
Vol 12 (02) ◽  
pp. 1250111 ◽  
Author(s):  
HAILONG XU ◽  
QIUYU ZHANG ◽  
HEPENG ZHANG ◽  
BAOLIANG ZHANG ◽  
CHANGJIE YIN
Keyword(s):  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Polystyrene Nanoparticles ◽  
Coarse Grained Model ◽  
Composite Microspheres ◽  
Polystyrene Matrix ◽  
Materials Studio

Dissipative particle dynamics (DPD) was initially used to simulate the polystyrene/nanoparticle composite microspheres (PNCM) in this paper. The coarse graining model of PNCM was established. And the DPD parameterization of the model was represented in detail. The DPD repulsion parameters were calculated from the cohesive energy density which could be calculated by amorphous modules in Materials Studio. The equilibrium configuration of the simulated PNCM shows that the nanoparticles were actually "modified" with oleic acid and the modified nanoparticles were embedded in the bulk of polystyrene. As sodium dodecyl sulfate (SDS) was located in the interface between water and polystyrene, the hydrophilic head of SDS stretched into water while the hydrophobic tailed into polystyrene. All simulated phenomena were consistent with the experimental results in preparation of polystyrene/nanoparticles composite microspheres. The effect of surface modification of nanoparticles on its dispersion in polystyrene matrix was also studied by adjusting the interaction parameters between the OA and NP beads. The final results indicated that the nanoparticles removed from the core of composite microsphere to the surface with increase of a OA-NP . All the simulated results demonstrated that our coarse–grained model was reasonable.

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

DISSIPATIVE PARTICLE DYNAMICS: INTRODUCTION, METHODOLOGY AND COMPLEX FLUID APPLICATIONS — A REVIEW

2009 ◽  
Vol 01 (04) ◽  
pp. 737-763 ◽  
Author(s):  
E. MOEENDARBARY ◽  
T. Y. NG ◽  
M. ZANGENEH
Keyword(s):  
High Performance ◽  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Hydrodynamic Behavior ◽  
Computational Speed ◽  
Speed Up ◽  
Complex Fluid ◽  
Performance Computing ◽  
Dpd Simulation

The dissipative particle dynamics (DPD) technique is a relatively new mesoscale technique which was initially developed to simulate hydrodynamic behavior in mesoscopic complex fluids. It is essentially a particle technique in which molecules are clustered into the said particles, and this coarse graining is a very important aspect of the DPD as it allows significant computational speed-up. This increased computational efficiency, coupled with the recent advent of high performance computing, has subsequently enabled researchers to numerically study a host of complex fluid applications at a refined level. In this review, we trace the developments of various important aspects of the DPD methodology since it was first proposed in the in the early 1990's. In addition, we review notable published works which employed DPD simulation for complex fluid applications.

scholarly journals Coarse graining and scaling in dissipative particle dynamics

2009 ◽  
Vol 130 (21) ◽  
pp. 214102 ◽  
Author(s):  
Rudolf M. Füchslin ◽  
Harold Fellermann ◽  
Anders Eriksson ◽  
Hans-Joachim Ziock
Keyword(s):  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics

On the importance of shear dissipative forces in coarse-grained dynamics of molecular liquids

2015 ◽  
Vol 17 (16) ◽  
pp. 10795-10804 ◽  
Author(s):  
Sergei Izvekov ◽  
Betsy M. Rice
Keyword(s):  
High Resolution ◽  
First Principles ◽  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Molecular Liquids ◽  
Dissipative Forces

In this work we demonstrate from first principles that the shear frictions describing dissipative forces in the direction normal to the vector connecting the coarse-grained (CG) particles in dissipative particle dynamics (DPD) could be dominant for certain real molecular liquids at high-resolution coarse-graining.

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