Improving the Description of Intermolecular Interactions in Advanced Thermodynamic Models
Thermodynamic models play a crucial role in predicting the behavior of chemical systems, from drug formulation to industrial process optimization. Two widely used frameworks, COSMO-RS (COnductor-like Screening Model for Realistic Solvents) and SAFT (Statistical Association Fluid Theory), provide valuable insights into molecular interactions. However, despite their strong theoretical foundations, these models rely on simplifying assumptions that can limit their accuracy. This Ph.D. thesis focuses on refining the description of dispersive interactions in COSMO-RS and cross-association in SAFT, enhancing their predictive power and broadening their applicability. The refinement of COSMO-RS involves incorporating dispersive interactions first through atomic adjustable parameters and later through atomic polarizabilities. Initially applied to halocarbon systems, this approach was extended to a diverse dataset, improving predictive accuracy across various chemical compounds. In SAFT, specifically the Cubic Plus Association (CPA) equation of state, the study introduces multiple cross-associating conformations to better model hydrogen bonding, addressing limitations in conventional approaches and improving phase equilibrium calculations. These advancements strengthen the link between quantum chemistry and thermodynamics, paving the way for more accurate models with broad applications in materials science, chemical engineering, and industrial process design.
Principal Supervisor:
Associate Professor Wei Yan, DTU Chemistry
Co-supervisor:
Professor Erling Stenby, DTU Chemistry
Examiners:
Professor Georgios Kontogeorgis, DTU Chemical Engineering
Professor Jean-Charles de Hemptinne, IFP-School at IFPEN, France
Dr., Senior Advisor Even Solbraa, Equinor, Norway
Chairperson:
Associate Professor Rene Wugt Larsen, DTU Chemistry
https://dtudk.zoom.us/s/63012468390