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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.

 

Predicting the structural properties of water and simple fluids confined in nanometer scale pores and channels is essential in, for example, energy storage and biomolecular systems. Classical continuum theories fail to accurately capture the interfacial structure of fluids. In this work, we develop a deep learning-based quasi-continuum theory (DL-QT) to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid and water confined in a nanochannel. The deep learning model is built based on a convolutional encoder–decoder network (CED) and is applied for high-dimensional surrogate modeling to relate the fluid properties to the fluid–fluid potential. The CED model is then combined with the interatomic potential-based continuum theory to determine the concentration profiles of a confined LJ fluid and confined water. We show that the DL-QT model exhibits robust predictive performance for a confined LJ fluid under various thermodynamic states and for water confined in a nanochannel of different widths. The DL-QT model seamlessly connects molecular physics at the nanoscale with continuum theory by using a deep learning model.