Molecular simulation of rheological properties using massively parallel supercomputers

  • Authors:

  • R. K. Bhupathiraju;S. T. Cui;S. Gupta;H. D. Cochran;P. T. Cummings

  • Affiliations:

  • University of Tennessee, Department of Chemical Engineering, Knoxville, TN;University of Tennessee, Department of Chemical Engineering, Knoxville, TN;University of Tennessee, Department of Chemical Engineering, Knoxville, TN;Oak Ridge National Laboratory, Chemical Technology Division, Oak Ridge, TN;University of Tennessee, Department of Chemical Engineering, Knoxville, TN

  • Venue:
  • Supercomputing '96 Proceedings of the 1996 ACM/IEEE conference on Supercomputing
  • Year:
  • 1996

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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.