A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities
Abstract
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new dispersion term based on atomic polarizabilities. We evaluate different methods for processing polarizability data, including scaling and combining it to compute segment-segment dispersion interaction energies, with a focus on halocarbon systems. The results demonstrate that the modified model outperforms our previous method developed in the first part of this work (Grigorash et al., 2024) , while at the same time requiring fewer adjustable parameters. The approach was applied to a broad dataset of over 50,000 data points, consistently increasing the accuracy across a variety of data types. These findings suggest that atomic polarizability is a valuable descriptor for refining dispersion interactions in predictive thermodynamic models.
Cite
@article{arxiv.2502.08520,
title = {A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities},
author = {Daria Grigorash and Simon Müller and Esther Heid and Frank Neese and Dimitrios Liakos and Christoph Riplinger and Miquel García-Ratés and Patrice Paricaud and Erling H. Stenby and Irina Smirnova and Wei Yan},
journal= {arXiv preprint arXiv:2502.08520},
year = {2025}
}