BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//DTU.dk//NONSGML DTU.dk//EN
CALSCALE:GREGORIAN
BEGIN:VEVENT
DTSTART:20240523T071500Z
DTEND:20240523T080000Z
SUMMARY:CERE Seminar by Daria Grigorash
DESCRIPTION:<h2>A comprehensive approach to incorporating intermolecular dispersion into open COSMO-RS model</h2>\n<p>&nbsp;</p>\n<p><strong>Abstract<br />\n</strong></p>\n<p>Over the last two decades, advancements in computational chemistry have laid the foundation for a novel class of predictive thermodynamic models based on the COSMO (COnductor-like Screening Model)  quantum chemical method. </p>\n<p>Among them, the COSMO-RS (COSMO for Real Solvents) was the first significant development in the field, while the COSMO-SAC (Segment Activity Coefficient) model is another widely adopted variant. </p>\n<p>At the core of their methodology lies the computation of screening charge density on each molecule&rsquo;s surface, followed by the calculation of thermodynamic properties based on the interactions between the surface patches with varying charge densities.<br />\n<br />\nThe original COSMO-RS only considered electrostatic interactions and hydrogen bonding, neglecting dispersion in fluid mixtures. However, recent versions of COSMO-based models, such as COSMO-SAC-dsp (COSMO-SAC with dispersion term) and the latest implementations of COSMO-RS in COSMOtherm, have integrated dispersive interactions. </p>\n<p>This seminar will introduce our latest work on incorporating dispersive interactions into openCOSMO-RS, an open-source implementation of COSMO-RS. We systematically evaluated the impact of various parametrization approaches and different combinatorial terms on the model performance. </p>\n<p>Our findings indicate that the modified model significantly improves the accuracy of phase equilibrium predictions for halocarbons and refrigerant mixtures.<br />\n<br />\n</p>
X-ALT-DESC;FMTTYPE=text/html:<h2>A comprehensive approach to incorporating intermolecular dispersion into open COSMO-RS model</h2>\n<p>&nbsp;</p>\n<p><strong>Abstract<br />\n</strong></p>\n<p>Over the last two decades, advancements in computational chemistry have laid the foundation for a novel class of predictive thermodynamic models based on the COSMO (COnductor-like Screening Model)  quantum chemical method. </p>\n<p>Among them, the COSMO-RS (COSMO for Real Solvents) was the first significant development in the field, while the COSMO-SAC (Segment Activity Coefficient) model is another widely adopted variant. </p>\n<p>At the core of their methodology lies the computation of screening charge density on each molecule&rsquo;s surface, followed by the calculation of thermodynamic properties based on the interactions between the surface patches with varying charge densities.<br />\n<br />\nThe original COSMO-RS only considered electrostatic interactions and hydrogen bonding, neglecting dispersion in fluid mixtures. However, recent versions of COSMO-based models, such as COSMO-SAC-dsp (COSMO-SAC with dispersion term) and the latest implementations of COSMO-RS in COSMOtherm, have integrated dispersive interactions. </p>\n<p>This seminar will introduce our latest work on incorporating dispersive interactions into openCOSMO-RS, an open-source implementation of COSMO-RS. We systematically evaluated the impact of various parametrization approaches and different combinatorial terms on the model performance. </p>\n<p>Our findings indicate that the modified model significantly improves the accuracy of phase equilibrium predictions for halocarbons and refrigerant mixtures.<br />\n<br />\n</p>

URL:https://www.cere.dtu.dk/da/Calendar/2024/05/CERE-Seminar-by-Daria-Grigorash
DTSTAMP:20260803T042700Z
UID:{399087B3-F21F-46EC-A2AE-D299F734F24A}-20240523T071500Z-20240523T071500Z
LOCATION: B229/R003
END:VEVENT
END:VCALENDAR