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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.more » « lessFree, publicly-accessible full text available November 27, 2025
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Nadkarni, Ishan; Jeong, Jinu; Yalcin, Bugra; Aluru, Narayana R (, The Journal of Physical Chemistry A)Free, publicly-accessible full text available November 21, 2025
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Wu, Haiyi; Liang, Chenxing; Jeong, Jinu; Aluru, N. R. (, The Journal of Chemical Physics)We develop a deep learning-based algorithm, called DeepForce, to link ab initio physics with the continuum theory to predict concentration profiles of confined water. We show that the deep-learned forces can be used to predict the structural properties of water confined in a nanochannel with quantum scale accuracy by solving the continuum theory given by Nernst–Planck equation. The DeepForce model has an excellent predictive performance with a relative error less than 7.6% not only for confined water in small channel systems (L < 6 nm) but also for confined water in large channel systems (L = 20 nm) which are computationally inaccessible through the high accuracy ab initio molecular dynamics simulations. Finally, we note that classical Molecular dynamics simulations can be inaccurate in capturing the interfacial physics of water in confinement (L < 4.0 nm) when quantum scale physics are neglected.more » « less
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