Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
New method for calculating bound states: The A1 states of Li3 on the spin-aligned Li3(1  4A[prime]) potential energy surface
In this paper, we present a calculation for the bound states of A1 symmetry on the spin-aligned Li3(1  4A) potential energy surface. We apply a mixture of discrete variable representation an...
Next Article
Space-time contours to treat intense field-dressed molecular states. I. Theory
A molecular system exposed to an intense external field is considered. The strength of the field is measured by the number L of electronic states that become populated during this process. In the pres...

New parametrization method for dissipative particle dynamics

J. Chem. Phys. 127, 014109 (2007); doi:10.1063/1.2746325

Published 6 July 2007

You are not logged in to this journal. Log in

Karl P. Travis
Immobilisation Science Laboratory, Department of Engineering Materials, University of Sheffield, Mappin Street, Sheffield S1 3JD, United Kingdom

Mark Bankhead
Nexia Solutions Ltd., Hinton House, Warrington, Cheshire WA3 6AS, United Kingdom

Kevin Good
Immobilisation Science Laboratory, Department of Engineering Materials, University of Sheffield, Mappin Street, Sheffield S1 3JD, United Kingdom

Scott L. Owens
Nexia Solutions Ltd., Hinton House, Warrington, Cheshire WA3 6AS, United Kingdom
We introduce an improved method of parametrizing the Groot-Warren version of dissipative particle dynamics (DPD) by exploiting a correspondence between DPD and Scatchard-Hildebrand regular solution theory. The new parametrization scheme widens the realm of applicability of DPD by first removing the restriction of equal repulsive interactions between like beads, and second, by relating all conservative interactions between beads directly to cohesive energy densities. We establish the correspondence by deriving an expression for the Helmoltz free energy of mixing, obtaining a heat of mixing which is exactly the same form as that for a regular mixture (quadratic in the volume fraction) and an entropy of mixing which reduces to the ideal entropy of mixing for equal molar volumes. We equate the conservative interaction parameters in the DPD force law to the cohesive energy densities of the pure fluids, providing an alternative method of calculating the self-interaction parameters as well as a route to the cross interaction parameter. We validate the new parametrization by modeling the binary system SnI4/SiCl4, which displays liquid-liquid coexistence below an upper critical solution temperature around 140  °C. A series of DPD simulations were conducted at a set of temperatures ranging from 0  °C to above the experimental upper critical solution temperature using conservative parameters based on extrapolated experimental data. These simulations can be regarded as being equivalent to a quench from a high temperature to a lower one at constant volume. Our simulations recover the expected phase behavior ranging from solid-liquid coexistence to liquid-liquid coexistence and eventually leading to a homogeneous single phase system. The results yield a binodal curve in close agreement with the one predicted using regular solution theory, but, significantly, in closer agreement with actual solubility measurements. ©2007 American Institute of Physics
History: Received 6 March 2007; accepted 10 May 2007; published 6 July 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/014109/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (173 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 64.75.+g
    Solubility, segregation, and mixing; phase separation
  • 64.70.Ja
    Liquid–liquid transitions
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • 61.20.Gy
    Theory and models of liquid structure
  • YEAR: 2007

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

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

REFERENCES (31)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. P. J. Hoogerbrugge and J. M. V. A. Koelman, Europhys. Lett. 19, 155 (1992).
  2. P. Español and P. B. Warren, Europhys. Lett. 30, 191 (1995).
  3. R. D. Groot and P. B. Warren, J. Chem. Phys. 107, 4423 (1997).
  4. M. Kranenburg, M. Venturoli, and B. Smit, Phys. Rev. E 67, 060901 (2003).
  5. R. D. Groot, T. J. Madden, and D. J. Tildesley, J. Chem. Phys. 110, 9739 (1999).
  6. S. Yamamoto, Y. Maruyama, and S. Hyodo, J. Chem. Phys. 116, 5842 (2002).
  7. L. Rekvig, M. Kranenburg, J. Vreede, B. Hafskjold, and B. Smit, Langmuir 19, 8195 (2003).
  8. A. S. Özen, U. Sen, and C. Atilgan, J. Chem. Phys. 124, 064905 (2006).
  9. J. H. Hildebrand and G. R. Negishi, J. Am. Chem. Soc. 59, 340 (1937).
  10. I. Pagonabarraga and D. Frenkel, J. Chem. Phys. 115, 5015 (2001).
  11. S. M. Willemsen, T. J. H. Vlugt, H. C. J. Hoefsloot, and B. Smit, J. Comput. Phys. 147, 507 (1998).
  12. D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic, London, 1990).
  13. A. Maiti and S. McGrother, J. Chem. Phys. 120, 1594 (2004).
  14. D. A. McQuarrie, Statistical Mechanics (Harper Collins, New York, 1976).
  15. L. J. Gillespie, Chem. Rev. (Washington, D.C.) 18, 359 (1936).
  16. J. A. Beattie, Chem. Rev. (Washington, D.C.) 44, 141 (1949).
  17. J. M. Prausnitz, R. N. lichtenthaler, and E. G. d. Azevedo, Molecular Thermodynamics of Fluid-phase Equilibria (Prentice-Hall, New Jersey, 1999).
  18. G. Scatchard, Chem. Rev. (Washington, D.C.) 8, 321 (1931).
  19. J. H. Hildebrand and S. E. Wood, J. Chem. Phys. 1, 817 (1933).
  20. J. H. Hildebrand and R. L. Scott, The Solubility of Non-electrolytes, 3rd ed. (Reinhold, New York, 1950).
  21. J. S. Rowlinson, Liquids and Liquid Mixtures, 1st ed. (Butterworths, London, 1959).
  22. Handbook of Chemistry and Physics, edited by D. R. Lide (CRC, Boca Raton, FL, 2002), Vol. 83.
  23. I. V. Pivkin and G. E. Karniadakis, J. Chem. Phys. 124, 184101 (2006).
  24. J. M. Kim and R. J. Phillips, Chem. Eng. Sci. 59, 4155 (2004).
  25. Computational results were obtained using software programs from Accelrys. Dissipative particle dynamics calculations were carried out using the DPD module of MATERIALS STUDIO. Structure data files were generated using MATERIALS STUDIO, Release 4.0, Accelrys Software, Inc., San Diego, 2006.
  26. L. D. Gelb and E. A. Müller, Fluid Phase Equilib. 203, 1 (2002).
  27. C. M. Wijmans, B. Smit, and R. D. Groot, J. Chem. Phys. 114, 7644 (2001).
  28. R. Finken, J.-P. Hansen, and A. A. Louis, J. Stat. Phys. 110, 1015 (2003).
  29. A. J. Archer and R. Evans, Phys. Rev. E 64, 041501 (2001).
  30. J. H. Hildebrand, Proc. Natl. Acad. Sci. U.S.A. 76, 6040 (1979).
  31. C. M. Hansen, J. Paint Technol. 39, 104 (1967).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics