Molecular simulation of rheological properties using massively parallel supercomputers

ABSTRACT

Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of demonstration calculations of problems of scientific and technological importance with each (described at the World Wide Web site http://flory.engr.utk.edu/ldrd). In this paper, we will focus on the molecular simulation of rheological properties, particularly viscosity, of simple and complex fluids using parallel implementations of non-equilibrium molecular dynamics. Such calculations represent significant challenges computationally because, in order to reduce the thermal noise in the calculated properties within acceptable limits, large systems and/or long simulated times are required.

References

1. Allen, M. P. and D. J. Tildesley, Computer Simulation of Liquids. 1987, Oxford: Oxford University Press.
2. Evans, D. J. and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids. 1990, New York: Academic Press.
3. Siepmann, J. I., S. Karaborni, and B. Smit, Vapor Liquid Equilibria of Model Alkanes. Journal of the American Chemical Society, 1993. 115: p. 6454.
4. Siepmann, J. I., S. Karaborni, and B. Smit, Simulating the Critical Behaviour of Complex Fluids. Nature, 1993. 365: p. 330.
5. Mundy, C. J., J. I. Siepmann, and M. L. Klein, Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm. Journal of Chemical Physics, 1995. 102: p. 3376.
6. Cui, S. T., P. T. Cummings, and H. D. Cochran, Multiple time step nonequilibrium molecular dynamics simulation of n-decane. Journal of Chemical Physics, 1996. 104: p. 255.
7. Mondello, M. and G. S. Grest, Molecular dynamics of linear and branched alkanes. Journal of Chemical Physics, 1995. 103: p. 7156.
8. Cui, S. T., S. A. Gupta, P. T. Cummings, and H. D. Cochran, Molecular dynamics simulations of the rheological properties of normal decane, hexadecane and tetracosane. J. Chem. Phys., 1996. 105: p. 1214-1220
9. Lees, A. W. and S. F. Edwards, The computer study of transport processes under extreme conditions. J. Phys. C: Solid State, 1972. 5: p. 1921.
10. Tuckerman, M. E., B. J. Berne, and G. J. Martyna, Reversible multiple time step molecular dynamics. J. Chem. Phys., 1992. 97: p. 1990.
11. Evans, D. J. and G. P. Morriss, Non-Newtonian molecular dynamics. Computer Phys. Reports, 1984. 1: p. 297.
12. Pinches, M. R. S., D. J. Tildesley, and W. Smith, Large scale molecular dynamics on parallel computers using the link-cell algorithm. Molecular Simulation, 1991. 6: p. 51.
13. Hansen, D. P. and D. J. Evans, A parallel algorithm for nonequilibrium molecular dynamics simulation of shear flow on distributed memory machines. Molecular Simulation, 1994. 13: p. 375-393.
14. Rastogi, S. and N. Wagner, Massively Parallel Non-Equilibrium Brownian Dynamics Simulations for Complex Fluids: The Rheology of Brownian Suspensions. Computers chem. Engng, 1995. 19: p. 693-718.
15. Bhupathiraju, R. K., P. T. Cummings, and H. D. Cochran, An Efficient Parallel Algorithm for Nonequilibrium Molecular Dynamics Simulations of Very Large Systems in Planar Couette Flow. Molec. Phys., 1996. in press.
16. Evans, D. J. and G. P. Morriss, Phys. Rev. A, 1988. 38: p. 41.

Index Terms

• Applied computing

  • Physical sciences and engineering

• Computer systems organization

  • Architectures

    • Parallel architectures

  • Dependable and fault-tolerant systems and networks

• Computing methodologies

  • Modeling and simulation

    • Model development and analysis

      • Model verification and validation

• General and reference

  • Cross-computing tools and techniques

    • Performance

• Networks

  • Network performance evaluation

• Theory of computation

  • Models of computation