Data-driven molecular dynamics simulation of water isotope separation using a catalytically active ultrathin membrane

Water isotope separation, specifically separating heavy from light water, is a technologically important problem due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of heavy water from light water is difficult due to very similar physical and chemical properties between the isotopes. We show that a catalytically active ultrathin membrane (e.g., a nanopore in MoS₂) can enable chemical exchange processes and physicochemical mechanisms that lead to efficient separation of deuterium from hydrogen. The separation process is inherently multiscale in nature with the shorter times representing chemical exchange processes and the longer timescales representing the transport phenomena. To bridge the timescales, we employ a deep learning methodology which uses short time scale ab initio molecular dynamics data for training and extends the timescales to the classical molecular dynamics regime to demonstrate isotope separation and reveal the underlying complex physicochemical processes.