Adaptive multiscale modeling of water

Dr. Cecilia Clementi
Department of Chemistry, Rice University

We propose a multiscale model to simulate water molecules, their interaction with other water molecules and with solutes. The resolution of the model changes on-the-fly from coarse-grained to all-atom depending on the local environment. We present the method and results in the context of simulation of water absorption by an hydrophilic surface. The adaptive model allows to simulate water molecules in full atomic details in proximity of the absorbing surface (where a few layers of molecules organize into a thin ice-like structure) while maintaining an overall coarse-grained
description for water molecules in lower density region. We show that this model correctly reproduces the structural and thermodynamic properties of the system, and significantly simplifies the calculations.