Large-Scale Simulations of Soft/Hard Interfaces

Narayana Aluru, University of Texas at Austin

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Narayana Aluru, Mohammad Heiranian, Amir Taqieddin, Archith Rayabharam, Yechan Noh, Mohan Teja Dronadula, Thanh Chinh Nguyen

Focusing on three key projects, we first attempt to investigate the momentum-space optical transitions in 2D Moiré pattern heterostructure of transition metal dichalcogenides (TMDs) under mechanical strain. Exciton in TMDs is important in designing efficient optoelectronic devices with applications in quantum and neuromorphic computing. In the second project, we will study ionic transport through charged nanopores with applications in power generation and water purification. We aim to explore the physics of ionic transport at ultralow concentration using computationally expensive molecular dynamic simulations involving several million atoms. In the third project, we will investigate the structure, dynamics and mechanical properties of lipid layers deposited on flat and curved graphene sheets and the biomolecules interactions with the graphene supported lipid systems. The fundamental understanding of lipid-graphene interactions is important in designing biomedical sensing devices.