Dissipative Particle Dynamics Simulations of Polymer Chains: Scaling Laws and Shearing Response Compared to DNA Experiments

Symeonidis, Vasileios; Karniadakis, George Em; Caswell, Bruce

doi:10.1103/physrevlett.95.076001

Cited by 120 publications

(102 citation statements)

References 19 publications

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“…The polymer in a good solvent shows satisfactory agreement with scaling and Kirkwood theory, and the polymer melt is in excellent agreement with the predictions of Rouse theory. Symeonidis et al [128] demonstrated the correct static scaling laws for the radius of gyration by DPD simulations of several beadspring representations of polymer chains in dilute solution. They found that the worm-like chain simulating single DNA molecules compares well with average extensions in shear flow from experiments.…”

Section: Movement and Suspension Of Macromolecules Inmentioning

confidence: 99%

Dissipative Particle Dynamics (DPD): An Overview and Recent Developments

Liu

Zhou

et al. 2014

Arch Computat Methods Eng

179

101

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Dissipative particle dynamics (DPD) is a mesoscale particle method that bridges the gap between microscopic and macroscopic simulations. It can be regarded as a coarse-grained molecular dynamics method suitable for larger time and length scales. It has been successfully applied to different areas of interests, especially in modeling the hydrodynamic behavior of complex fluids in mesoscale. This paper presents an overview on DPD including the methodology, formulation, implementation procedure and some related numerical aspects. The paper also reviews the major applications of the DPD method, especially in modeling (1) micro drop dynamics, (2) multiphase flows in microchannels and fracture networks, (3) movement and suspension of macromolecules in micro channels and (4) movement and deformation of single cells. The paper ends with some concluding remarks summarizing the major features and future possible development of this unique mesoscale modeling technique.

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Section: Movement and Suspension Of Macromolecules Inmentioning

confidence: 99%

Dissipative Particle Dynamics (DPD): An Overview and Recent Developments

Liu

Zhou

et al. 2014

Arch Computat Methods Eng

179

101

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“…In particular, Symeonidis et al [13] used additional intramolecular interactions (e.g. Lennard-Jones-like repulsion term) to increase the chain selfavoidance and experimented with different forms of the bond springs (i.e.…”

Section: Previous Simulationsmentioning

confidence: 99%

“…of equation (1) form) hold in the case of the DPD-based simulations. This issue was partly considered in [10][11][12][13][14]. However, some issues remain unclear (see the next section 2 for details).…”

Section: Introductionmentioning

confidence: 99%

How does the scaling for the polymer chain in the dissipative particle dynamics hold?

Ilnytskyi¹,

Holovatch²

2007

Condens. Matter Phys.

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We performed a series of simulations for a linear polymer chain in a solvent using dissipative particle dynamics to check the scaling relations for the end-to-end distance, radius of gyration and hydrodynamic radius in three dimensions. The polymer chains of up to 80 beads in explicit solvent of various quality are studied. To extract the scaling exponent ν, the data are analyzed using linear fits, correction-to-scaling forms and analytical fits to the histograms of radius of gyration distribution. For certain combinations of the polymer characteristics and solvent quality, the correction-to-scaling terms are found to be essential while for the others these are negligibly small. In each particular case the final value for the exponent ν was chosen according to the best least-squares fit. The values of ν obtained in this way are found within the interval ν = 0.55 ÷ 0.61 but are concentrated mostly around 0.59, which is very close to the best known theoretical result ν = 0.588. The existence of this interval is attributed both to the peculiarities of the method and to the moderate chain lengths being simulated. Within this shortcoming, the polymer chain in this kind of modeling is found to satisfy the scaling relations for all three radii being considered.

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“…In fact, new forces (elastic, rigid, etc.) can be added between particles in order to describe long polymers [71][72][73][74] , rigid or deformable particles in suspension [75] , porous media [76] , droplets [77] , cells [78][79][80] , or even more complex thixotropic materials [81] (see Fig. 1).…”

Section: How Is the Fluid Complexity Incorporated In Sdpd?mentioning

confidence: 99%