Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics

Hoogerbrugge, P. J.; Koelman, Jmva Vianney

doi:10.1209/0295-5075/19/3/001

Cited by 3,458 publications

(2,713 citation statements)

References 12 publications

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“…The concept of DPD was first devised in 1992 by Hoogerbrugge and Koelman, 136 however the form of the equations of motion they developed was incomplete. In addition, their numerical solution to the equations of motion made use of an Euler algorithm which violates time reversibility.…”

Section: Dissipative Particle Dynamics (Dpd)mentioning

confidence: 99%

Multiscale modeling of emergent materials: biological and soft matter

Murtola

Bunker

Vattulainen

et al. 2009

Phys. Chem. Chem. Phys.

261

234

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On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models Moritz Winger, Daniel Trzesniak, Riccardo Baron and Wilfred F. In this review, we focus on four current related issues in multiscale modeling of soft and biological matter. First, we discuss how to use structural information from detailed models (or experiments) to construct coarse-grained ones in a hierarchical and systematic way. This is discussed in the context of the so-called Henderson theorem and the inverse Monte Carlo method of Lyubartsev and Laaksonen. In the second part, we take a different look at coarse graining by analyzing conformations of molecules. This is done by the application of self-organizing maps, i.e., a neural network type approach. Such an approach can be used to guide the selection of the relevant degrees of freedom. Then, we discuss technical issues related to the popular dissipative particle dynamics (DPD) method. Importantly, the potentials derived using the inverse Monte Carlo method can be used together with the DPD thermostat. In the final part we focus on solvent-free modeling which offers a different route to coarse graining by integrating out the degrees of freedom associated with solvent.

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Section: Dissipative Particle Dynamics (Dpd)mentioning

confidence: 99%

Multiscale modeling of emergent materials: biological and soft matter

Murtola

Bunker

Vattulainen

et al. 2009

Phys. Chem. Chem. Phys.

261

234

View full text Add to dashboard Cite

show abstract

“…It is a coarse-grained simulation technique originally developed by Hoogerbrugger and Koelman. [18][19] This technique allows for the simulation of hydrodynamic behavior in much larger and more complex systems than the classic molecular dynamics and Monte Carlo simulations, which can be captured up to the microsecond range. Recently, this method has been successfully used to study the microstructure and properties of polymers in their bulk state and in solution.…”

Section: Experimental Procedures Simulation Theory and Methodsmentioning

confidence: 99%

Dissipative particle dynamics simulation on the association properties of fluorocarbon-modified polyacrylamide copolymers

Huang

Gao

et al. 2011

Polym J

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The hydrophobic association properties of a modified polyacrylamide (HMPAM) solution are attributed to the composition of the solution and environmental factors. In this study, the hydrophobic association of fluorocarbon-modified polyacrylamide aqueous solutions has been investigated on a mesoscopic level by considering the variation of root mean square (RMS) end-to-end distances using dissipative particle dynamics (DPD) simulations. The hydrophobic association depends on the hydrophobic behavior of the groups incorporated, the environmental temperature, the addition of salts and the shear. The embedded fluorocarbon units in the polyacrylamide chains are trifluoroethyl methacrylate, hexafluorobuyl methacrylate and dodecafluoroheptyl methacrylate, respectively, and the corresponding copolymers are expressed as P(AM-AANa-3F), P(AM-AANa-6F) and P(AM-AANa-12F). The modeling results show that P(AM-AANa-12F) has the strongest hydrophobic interactions among the three copolymers. The hydrophobic association of P(AM-AANa-12F) solutions in pure water is lower than that of corresponding salt-water solutions and shows stronger positive salinity sensitivity. P(AM-AANa-12F) can maintain its hydrophobic association in aqueous solution at high temperature, and its three-dimensional network can be reformed after shear. These conclusions are consistent with the experimental and theoretical results.

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“…The simulations presented in this contribution are carried out with Dissipative Particle Dynamics (DPD) [35]. By combining several aspects of Molecular Dynamics and lattice-gas automata, DPD captures hydrodynamic time and length scales much larger than can be reached with the first method and it avoids the lattice artifacts of the latter method.…”

Section: Dissipative Particle Dynamicsmentioning

confidence: 99%