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Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation

J. Chem. Phys. 107, 4423 (1997); doi:10.1063/1.474784

Issue Date: 15 September 1997

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Robert D. Groot and Patrick B. Warren
Unilever Research Port Sunlight Laboratory, Quarry Road East, Bebington, Wirral, L63 3JW, United Kingdom
We critically review dissipative particle dynamics (DPD) as a mesoscopic simulation method. We have established useful parameter ranges for simulations, and have made a link between these parameters and chi-parameters in Flory-Huggins-type models. This is possible because the equation of state of the DPD fluid is essentially quadratic in density. This link opens the way to do large scale simulations, effectively describing millions of atoms, by firstly performing simulations of molecular fragments retaining all atomistic details to derive chi-parameters, then secondly using these results as input to a DPD simulation to study the formation of micelles, networks, mesophases and so forth. As an example application, we have calculated the interfacial tension sigma between homopolymer melts as a function of chi and N and have found a universal scaling collapse when sigma/rhokBTchi0.4 is plotted against chiN for N>1. We also discuss the use of DPD to simulate the dynamics of mesoscopic systems, and indicate a possible problem with the timescale separation between particle diffusion and momentum diffusion (viscosity). ©1997 American Institute of Physics.
History: Received 27 March 1997; accepted 16 June 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/4423/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 64.10.+h
    Equations of state, phase equilibria, and phase transitions General theory of equations of state and phase equilibria
  • 61.25.Hq
    Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts; swelling
  • 68.10.Cr
    Surfaces and interfaces; thin films and whiskers (Structure and nonelectronic properties) Fluid surfaces and fluidfluid interfaces Surface energy (surface tension, interface tension, angle of contact, etc.)
  • 66.10.Cb
    Transport properties of condensed matter (nonelectronic) Diffusion and ionic conduction in liquids Diffusion and thermal diffusion
  • 66.20.+d
    Transport properties of condensed matter (nonelectronic) Viscosity of liquids; diffusive momentum transport
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (31)
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