Shuang Luo

Shuang’s research focuses on simulations and modeling of thermodynamics and transport phenomena of fluids under nanoscale confinement. Based on ab initio calculations, Shuang is developing polarizable force field parameters to accurately model the intermolecular interactions of water molecules and salt ions with nanomaterials such as hexagonal boron nitride (hBN). The polarizable force fields will be utilized to carry out classical molecular dynamics (MD) simulations, including ion adsorption at solid/water interfaces and the transport of electrolytes through nanopores. Overall, her research aims at providing new insights into the behavior of nano-confined fluids using a multiscale modeling approach. In her free time, she enjoys travelling, cycling, and hiking.