Molecular simulation of rheological properties using massively parallel supercomputers
- Univ. of Tennessee, Knoxville, TN (United States). Dept of Chemical Engineering
- Oak Ridge National Lab., TN (United States)
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. 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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC05-96OR22464
- OSTI ID:
- 385552
- Report Number(s):
- CONF-961104-1; ON: DE96011957; TRN: 96:005858
- Resource Relation:
- Conference: Supercomputing `96, Pittsburgh, PA (United States), 18-22 Nov 1996; Other Information: PBD: Nov 1996
- Country of Publication:
- United States
- Language:
- English
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