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Bead–bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension

J. Chem. Phys. 120, 1594 (2004); doi:10.1063/1.1630294

Issue Date: 15 January 2004

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Amitesh Maiti and Simon McGrother
Accelrys Inc., San Diego, California 92121
Dissipative particle dynamics (DPD) is a mesoscale modeling method for simulating equilibrium and dynamical properties of polymers in solution. The basic idea has been around for several decades in the form of bead-spring models. A few years ago, Groot and Warren [J. Chem. Phys. 107, 4423 (1997)] established an important link between DPD and the Flory–Huggins chi-parameter theory for polymer solutions. We revisit the Groot–Warren theory and investigate the DPD interaction parameters as a function of bead size. In particular, we show a consistent scheme of computing the interfacial tension in a segregated binary mixture. Results for three systems chosen for illustration are in excellent agreement with experimental results. This opens the door for determining DPD interactions using interfacial tension as a fitting parameter. ©2004 American Institute of Physics.
History: Received 28 July 2003; accepted 7 October 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/1594/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of macromolecular and polymer solutions, and polymer melts; swelling
  • 68.03.Cd
    Surface tension and related phenomena
  • 64.75.+g
    Solubility, segregation, and mixing; phase separation
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (33)
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  13. If this is violated, e.g., if pA>pB, then A will compress B until the pressures become equal. But that would imply that at equilibrium rho-barA<rho-barB, which is a contradiction.
  14. This result can be generalized to mixing species A and B by hypothesizing a third species C, which does not mix with either A or B. By previous arguments, that would imply a-barAA = a-barCC and a-barBB = a-barCC, which implies a-barAA = a-barBB.
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  30. For DPD simulations with polymers, an extra "spring-interaction" term is added between connected beads. A form proportional to the bead-bead separation was used in our simulations of Table V4 with a spring-constant of 4.0.
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  34. For larger values of a-bar, one needs to use smaller time-steps of integration in order to avoid numerical instability. Thus for a-bar = 25, one can safely use a time-step of 0.05, while for a-bar = 300 one needs to reduce the time-step to ~0.02 (in DPD units).
  35. The values of (alpha+ rho-bar/2[partial-derivative]alpha/[partial-derivative] rho-bar) were estimated by fitting the following functional form: alpha(rho-bar) = alpha1 + alpha2e<sup>alpha[sub 3] rho-bar</sup> at a-bar = 25.

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