Molecular simulation of rheological properties using massively parallel supercomputers

摘要

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.