Resolution Effects in Dissipative Particle Dynamics Simulations

Dissipative Particle Dynamics (DPD) simulations were performed to investigate resolution or "coarse graining" effects on the simulation results. Fluid flow through a periodic array of spheres has been studied as a model for fluid filtration into a porous medium. In our model system, it appears that quantitatively correct results for the dimensionless drag can be obtained for relatively small system sizes. For higher solid volume fractions, it is necessary to increase the system size to avoid finite size and resolution effects. Simulations of colloidal spheres suspended in a DPD fluid show effective attraction between the large colloid particles, causing depletion aggregation. This effect may be expected as a consequence of the coarse-grained nature of the DPD fluid. By imposing a steady shear rate the aggregation can be suppressed. The results show that for dilute suspensions, the Brownian noise in the particle interactions causes an effective colloid polydispersity, which suppresses aggregation effects.

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

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612501118 ◽

2013 ◽

Vol 12 (02) ◽

pp. 1250111 ◽

Cited By ~ 4

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.

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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 Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

Soft Matter ◽

10.1039/d1sm01194d ◽

2021 ◽

Author(s):

Rakesh K Vaiwala ◽

Ganapathy Ayappa

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Dissipative Particle Dynamics ◽

Protein Structures ◽

Particle Dynamics ◽

Coarse Grained ◽

Native Protein ◽

Dynamics Simulations

A coarse-grained force field for molecular dynamics simulations of native structures of proteins in a dissipative particle dynamics (DPD) framework is developed. The parameters for bonded interactions are derived by...

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Dissipative Particle Dynamics Simulations for Phospholipid Membranes Based on a Four-To-One Coarse-Grained Mapping Scheme

PLoS ONE ◽

10.1371/journal.pone.0154568 ◽

2016 ◽

Vol 11 (5) ◽

pp. e0154568 ◽

Cited By ~ 13

Author(s):

Xiaoxu Li ◽

Lianghui Gao ◽

Weihai Fang

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Coarse Grained ◽

Phospholipid Membranes ◽

Dynamics Simulations ◽

Mapping Scheme

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MORPHOLOGICAL PROPERTIES OF PYRROLE AND PHENYLENE ROD–COIL DIBLOCK COPOLYMERS BY DISSIPATIVE PARTICLE DYNAMICS

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612501003 ◽

2013 ◽

Vol 12 (01) ◽

pp. 1250100 ◽

Cited By ~ 1

Author(s):

EROL YILDIRIM ◽

MINE YURTSEVER

Keyword(s):

Diblock Copolymers ◽

Dissipative Particle Dynamics ◽

Atomic Charge ◽

Simulation Method ◽

Particle Dynamics ◽

Industrial Applications ◽

Coarse Grained ◽

Morphological Properties ◽

Dynamics Simulations ◽

Phase Behaviors

Poly (para-phenylene)s (PPP) and polypyrroles (PPy) are important members of the conducting polymers. Rod–coil type diblock copolymers formed by coupling of PPP and PPy rigid blocks with polycaprolactone (PCL), polystyrene (PS) and polymethylmethacrylate (PMMA) coil blocks were modeled and morphological properties have been studied by a coarse grained simulation method at the mesoscale. Geometry optimizations and the atomic charge calculations were done quantum mechanically to obtain the input parameters for the mesoscale dynamics simulations. The accurate mixing energies and the Flory–Huggins interaction parameters between the monomers of polymers were calculated and used to study the phase behaviors and the morphologies of the copolymers as a function of type and weight percentages of the blocks by Dissipative Particle Dynamics (DPD) simulations. We showed that the methodology employed took into account not only the interaction parameter and chain length of the blocks but also the chemical structure of the polymers and it could be used to produce the phase diagram of the copolymers which has importance for the industrial applications of such materials. Among the studied copolymers, the most suitable one for thin layer applications was predicted to be PPP–b–PCL in which PPP forms lamellar and cylindrical phases in the PCL matrix if amount of PPP rod block is below 50 wt%.

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp06116k ◽

2015 ◽

Vol 17 (16) ◽

pp. 10795-10804 ◽

Cited By ~ 10

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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