Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

NS Bobbitt and JP Allers and JA Harvey and D Poe and JD Wemhoner and J Keth and JA Greathouse, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1257-1274 (2023).

DOI: 10.1039/d3me00033h

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage. However, ionic liquids are complex fluids and predicting their behavior is difficult, particularly in confined environments. We introduce fast and computationally efficient machine learning (ML) models that can predict diffusion coefficients and ionic conductivity of bulk and nanoconfined ionic liquids over a wide temperature range (350-500 K). The ML models are trained on molecular dynamics simulation data for 29 unique ionic liquids as bulk fluids and confined in graphite slit pores. This model is based on simple physical descriptors of the cations and anions such as molecular weight and surface area. We also demonstrate that accurate results can be obtained using only descriptors derived from SMILES (simplified molecular-input line-entry system) codes for the ions with minimal computational effort. This offers a fast and efficient method for estimating diffusion and conductivity of nanoconfined ionic liquids at various temperatures without the need for expensive molecular dynamics simulations.

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