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Systematic thermodynamically consistent structural-based coarse graining of room temperature ionic liquids

Narayana Aluru, University of Texas at Austin

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Narayana Aluru, Ravi Bhadauria, Mohammad Heiranian, Alireza Moradzadeh, Mohammad Hossein Motevaselian, Subhadeep De

Ionic liquids have unique properties that distinguish them from typical electrolyte systems. These electrically-conducting liquids have many potential applications in diverse areas such as energy storage, gas handling and pharmaceuticals, attracting the attention of the broader scientific community from various disciplines. Since the size of these ions can vary from several Angstroms to several nanometers and are highly dominated by Coulombic interactions, the all-atom simulations of these systems are computationally expensive. Here, we intend to develop a coarse-grained model for room temperature ionic liquids to reduce the computational cost for studies based on ionic liquids. A set of extensive all-atom simulations, involving up to 400,000 atoms, need to be performed as reference calculations to validate the coarse-grained model. Therefore, the Blue Waters machine is needed to perform these expensive computations.