Petascale lattice-Boltzmann studies of amphiphilic cubic liquid crystalline materials in a globally distributed high-performance computing and visualization environment

Abstract

We present very large-scale rheological studies of self-assembled cubic gyroid liquid crystalline phases in ternary mixtures of oil, water and amphiphilic species performed on petascale supercomputers using the lattice-Boltzmann method. These nanomaterials have found diverse applications in materials science and biotechnology, for example, in photovoltaic devices and protein crystallization. They are increasingly gaining importance as delivery vehicles for active agents in pharmaceuticals, personal care products and food technology. In many of these applications, the self-assembled structures are subject to flows of varying strengths and we endeavour to understand their rheological response with the objective of eventually predicting it under given flow conditions. Computationally, our lattice-Boltzmann simulations of ternary fluids are inherently memory- and data-intensive. Furthermore, our interest in dynamical processes necessitates remote visualization and analysis as well as the associated transfer and storage of terabytes of time-dependent data. These simulations are distributed on a high-performance grid infrastructure using the application hosting environment; we employ a novel parallel in situ visualization approach which is particularly suited for such computations on petascale resources. We present computational and I/O performance benchmarks of our application on three different petascale systems.