A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities
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arXiv
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| Format: | Preprint |
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2025
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| author | Grigorash, Daria Müller, Simon Heid, Esther Neese, Frank Liakos, Dimitrios Riplinger, Christoph García-Ratés, Miquel Paricaud, Patrice Stenby, Erling H. Smirnova, Irina Yan, Wei |
| author_facet | Grigorash, Daria Müller, Simon Heid, Esther Neese, Frank Liakos, Dimitrios Riplinger, Christoph García-Ratés, Miquel Paricaud, Patrice Stenby, Erling H. Smirnova, Irina Yan, Wei |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_08520 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities Grigorash, Daria Müller, Simon Heid, Esther Neese, Frank Liakos, Dimitrios Riplinger, Christoph García-Ratés, Miquel Paricaud, Patrice Stenby, Erling H. Smirnova, Irina Yan, Wei Soft Condensed Matter 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. |
| title | A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2502.08520 |