Efficient and Universal Lignin Models for Use within the COSMO Framework
<p dir="ltr">This poster presents some of our outcomes from studying the various simplified approaches to model lignin within the open-source COSMO-SAC model. Presented at <a href="https://www.rsc.org/events/detail/78245/frontiers-in-physical-chemistry-for-lignin-valorisation...
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2025
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| Summary: | <p dir="ltr">This poster presents some of our outcomes from studying the various simplified approaches to model lignin within the open-source COSMO-SAC model. Presented at <a href="https://www.rsc.org/events/detail/78245/frontiers-in-physical-chemistry-for-lignin-valorisation-faraday-discussion" rel="noreferrer" target="_blank">Frontiers in Physical Chemistry for Lignin Valorisation Faraday Discussion</a>, September 10–12, 2025, London, UK.</p><p dir="ltr"><b>References:</b></p><p dir="ltr">[13CAS] Casas, A. et al. Relation between Differential Solubility of Cellulose and Lignin in Ionic Liquids and Activity Coefficients. RSC Adv. 2013, 3, 3453; <a href="https://doi.org/10.1039/c2ra22800a" rel="noreferrer" target="_blank">https://doi.org/10.1039/c2ra22800a</a>.</p><p dir="ltr">[13KUO] Kuo, Y. C. et al. Prediction of Phase Behaviors of Polymer-Solvent Mixtures from the COSMO-SAC Activity Coefficient Model. Ind. Eng. Chem. Res. 2013, 52, 13505; <a href="https://doi.org/10.1021/ie402175k" target="_blank">https://doi.org/10.1021/ie402175k</a>.</p><p dir="ltr">[17SAM] Sameni, J. et al. Solubility of Lignin and Acetylated Lignin in Organic Solvents. <i>BioRes.</i> 2017, 12, 1548; <a href="https://doi.org/10.15376/biores.12.1.1548-1565" rel="noreferrer" target="_blank">https://doi.org/10.15376/biores.12.1.1548-1565</a>.</p><p dir="ltr">[19VER] Vermaas, J. V. et al. Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder. ACS Sustain. Chem. Eng. 2019, 7, 3443; <a href="https://doi.org/10.1021/acssuschemeng.8b05665" target="_blank">https://doi.org/10.1021/acssuschemeng.8b05665</a>.</p><p dir="ltr">[20BEL] Bell, I. H. et al. A Benchmark Open-Source Implementation of COSMO-SAC. J. Chem. Theory Comput. 2020, 16, 2635; <a href="https://doi.org/10.1021/acs.jctc.9b01016" target="_blank">https://doi.org/10.1021/acs.jctc.9b01016</a>.</p><p dir="ltr">[23MOH] Mohan, M. et al. Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids. Sci. Rep. 2023, 13, 271; <a href="https://doi.org/10.1038/s41598-022-25372-2" target="_blank">https://doi.org/10.1038/s41598-022-25372-2</a>.</p><p dir="ltr">[24ANT] Antolović, I. et al. COSMOPharm: Drug-Polymer Compatibility of Pharmaceutical Amorphous Solid Dispersions from COSMO-SAC, Mol. Pharm. 2024, 21, 4395; <a href="https://doi.org/10.1021/acs.molpharmaceut.4c00342" target="_blank">https://doi.org/10.1021/acs.molpharmaceut.4c00342</a>.</p><p dir="ltr">[25SCH] Schweiger, M. et al. Complete Biodiverse Lignocellulosic Biomass Fractionation Process Using the Green Solvent <i>γ</i>-Valerolactone. RSC Sustain. 2025 (in press).</p> |
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