Large-scale Simulations of Biological and 2-Dimensional Heterogeneous Nano-interfaces, Nanopores and Nanochannels

Narayana Aluru, University of Texas at Austin

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In this proposal, focusing on three key aspects of hard/soft materials and their interfaces, we first attempt to investigate the interfacial properties of biological molecules near a deformed graphene surface. The structural and electrical properties are of crucial importance in designing graphene-based field effect transistors for detection of biological molecules. In the second project, the fundamentals of ionic transport in nanopores and nanochannels will be studied. This focuses on the relationship between ionic conductivity and ion concentration which plays an important role in nanopower generation and biosensing. In the last project, we will develop coarse-grained models that can predict the fluidic transport properties (e.g., viscosity and interfacial friction) in nano-confinement of van der Waals fluids. To carry out our studies, extensive molecular dynamics simulations for ~99.9 μs (with system sizes as large as 0.6 million atoms) need to be performed. Therefore, computing time on Blue Waters machine is needed to carry out these expensive computations.