Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling
The theory for geometrical second derivatives of the energy is outlined for the recently suggested two-component coupled-cluster approach using relativistic effective core potentials with spin-orbit c...
Next Article
Transformations of the distribution of nuclei formed in a nucleation pulse: Interface-limited growth
A typical nucleation-growth process is considered: a system is quenched into a supersaturated state with a small critical radius r*-" align="middle"/> and is allowed to nucleate during a finite time i...

Implicit and explicit solvent models for the simulation of a single polymer chain in solution: Lattice Boltzmann versus Brownian dynamics

J. Chem. Phys. 131, 164114 (2009); doi:10.1063/1.3251771

Published 29 October 2009

You are not logged in to this journal. Log in

Tri T. Pham,1,2 Ulf D. Schiller,2,3 J. Ravi Prakash,1 and Burkhard Dünweg2
1Department of Chemical Engineering, Monash University, Clayton, Victoria 3800, Australia
2Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany
3Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611-6005, USA
We present a comparative study of two computer simulation methods to obtain static and dynamic properties of dilute polymer solutions. The first approach is a recently established hybrid algorithm based on dissipative coupling between molecular dynamics and lattice Boltzmann (LB), while the second is standard Brownian dynamics (BD) with fluctuating hydrodynamic interactions. Applying these methods to the same physical system (a single polymer chain in a good solvent in thermal equilibrium) allows us to draw a detailed and quantitative comparison in terms of both accuracy and efficiency. It is found that the static conformations of the LB model are distorted when the box length L is too small compared to the chain size. Furthermore, some dynamic properties of the LB model are subject to an L−1 finite-size effect, while the BD model directly reproduces the asymptotic L-->[infinity] behavior. Apart from these finite-size effects, it is also found that in order to obtain the correct dynamic properties for the LB simulations, it is crucial to properly thermalize all the kinetic modes. Only in this case, the results are in excellent agreement with each other, as expected. Moreover, Brownian dynamics is found to be much more efficient than lattice Boltzmann as long as the degree of polymerization is not excessively large. ©2009 American Institute of Physics
History: Received 29 March 2009; accepted 29 September 2009; published 29 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164114/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (698 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 61.25.he
    Structure of polymer solutions
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2009

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 (56)
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. -G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca, 1979).
  2. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986).
  3. K. Kremer and G. S. Grest, J. Chem. Phys. 92, 5057 (1990).
  4. C. Pierleoni and J. -P. Ryckaert, J. Chem. Phys. 96, 8539 (1992).
  5. W. Smith and D. C. Rapaport, Mol. Simul. 9, 25 (1992).
  6. B. Dünweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993).
  7. K. Binder, Monte Carlo and Molecular Dynamics Simulation in Polymer Science (Clarendon, Oxford, 1995).
  8. P. Sunthar and J. R. Prakash, Europhys. Lett. 75, 77 (2006).
  9. P. J. Hoogerbrugge and J. M. V. A. Koelman, Europhys. Lett. 19, 155 (1992).
  10. A. G. Schlijper, P. J. Hoogerbrugge, and C. W. Manke, J. Rheol. 39, 567 (1995).
  11. P. Espanol and P. Warren, Europhys. Lett. 30, 191 (1995).
  12. C. A. Marsh, G. Backx, and M. H. Ernst, Europhys. Lett. 38, 411 (1997).
  13. R. Groot and P. Warren, J. Chem. Phys. 107, 4423 (1997).
  14. P. Espanol, Physica A 248, 77 (1998).
  15. I. Pagonabarraga, M. H. J. Hagen, and D. Frenkel, Europhys. Lett. 42, 377 (1998).
  16. A. Malevanets and R. Kapral, J. Chem. Phys. 110, 8605 (1999).
  17. S. H. Lee and R. Kapral, J. Chem. Phys. 124, 214901 (2006).
  18. G. Gompper, T. Ihle, D. M. Kroll, and R. G. Winkler, Adv. Polym. Sci. 221, 1 (2009).
  19. R. Benzi, S. Succi, and M. Vergassola, Phys. Rep. 222, 145 (1992).
  20. A. J. C. Ladd, J. Fluid Mech. 271, 285 (1994).
  21. A. J. C. Ladd, J. Fluid Mech. 271, 311 (1994).
  22. S. Chen and G. D. Doolen, Annu. Rev. Fluid Mech. 30, 329 (1998).
  23. S. Succi, The Lattice Boltzmann Equation for Fluid Dynamics and Beyond (Oxford University Press, Oxford, 2001).
  24. A. J. C. Ladd and R. Verberg, J. Stat. Phys. 104, 1191 (2001).
  25. B. Dünweg and A. J. C. Ladd, Adv. Polym. Sci. 221, 89 (2009).
  26. P. Ahlrichs and B. Dünweg, Int. J. Mod. Phys. C 9, 1429 (1998).
  27. P. Ahlrichs and B. Dünweg, J. Chem. Phys. 111, 8225 (1999).
  28. R. Adhikari, K. Stratford, M. E. Cates, and A. J. Wagner, Europhys. Lett. 71, 473 (2005).
  29. B. Dünweg, U. D. Schiller, and A. J. C. Ladd, Phys. Rev. E 76, 036704 (2007).
  30. D. L. Ermak and J. A. McCammon, J. Chem. Phys. 69, 1352 (1978).
  31. R. M. Jendrejack, J. J. de Pablo, and M. D. Graham, J. Chem. Phys. 116, 7752 (2002).
  32. B. Liu and B. Dünweg, J. Chem. Phys. 118, 8061 (2003).
  33. R. Prabhakar, J. R. Prakash, and T. Sridhar, J. Rheol. 48, 1251 (2004).
  34. P. Sunthar and J. R. Prakash, Macromolecules 38, 617 (2005).
  35. M. Fixman, Macromolecules 19, 1204 (1986).
  36. T. Geyer and U. Winter, J. Chem. Phys. 130, 114905 (2009).
  37. A. Banchio and J. Brady, J. Chem. Phys. 118, 10323 (2003).
  38. D. Saintillan, E. Darve, and E. S. G. Shaqfeh, Macromolecules 17, 33301 (2005).
  39. J. P. Hernandez-Ortiz, J. J. de Pablo, and M. D. Graham, Phys. Rev. Lett. 98, 140602 (2007).
  40. D. O. Martinez, W. H. Matthaeus, S. Chen, and D. C. Montgomery, Phys. Fluids 6, 1285 (1994).
  41. K. Mussawisade, M. Ripoll, R. G. Winkler, and G. Gompper, J. Chem. Phys. 123, 144905 (2005).
  42. W. Jiang, J. Huang, Y. Wang, and M. Laradji, J. Chem. Phys. 126, 044901 (2007).
  43. G. Giupponi, G. De Fabritiis, and P. V. Coveney, J. Chem. Phys. 126, 154903 (2007).
  44. S. Litvinov, M. Ellero, X. Hu, and N. A. Adams, Phys. Rev. E 77, 066703 (2008).
  45. A. J. C. Ladd, R. Kekre, and J. E. Butler, Phys. Rev. E 80, 036704 (2009).
  46. H. C. Öttinger, Stochastic Processes in Polymeric Fluids (Springer, Berlin, 1996).
  47. R. Prabhakar and J. R. Prakash, J. Non-Newtonian Fluid Mech. 116, 163 (2004).
  48. J. Rotne and S. Prager, J. Chem. Phys. 50, 4831 (1969).
  49. H. Yamakawa, Modern Theory of Polymer Solutions (Harper & Row, New York, 1971).
  50. P. J. Flory, Statistical Mechanics of Chain Molecules (Oxford University Press, New York, 1988).
  51. M. Fixman, Macromolecules 14, 1710 (1981).
  52. M. Fixman, J. Chem. Phys. 78, 1594 (1983).
  53. A. Kopf, B. Dünweg, and W. Paul, J. Chem. Phys. 107, 6945 (1997).
  54. P. Ahlrichs, R. Everaers, and B. Dünweg, Phys. Rev. E 64, 040501(R) (2001).
  55. Y. -L. Chen, H. Ma, M. D. Graham, and J. J. de Pablo, Macromolecules 40, 5978 (2007).
  56. Y. -L. Chen, personal communication (2009).

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