Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile
Solvation-thermodynamics models based on computational quantum mechanics, such as the conductor-like screening model (COSMO), provide a good alternative to traditional group-contribution methods for predicting thermodynamic phase behavior. Two COSMO-based thermodynamic models are COSMO-RS (real solv...
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Virginia Tech
2014
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| Online Access: | http://hdl.handle.net/10919/35910 http://scholar.lib.vt.edu/theses/available/etd-12022004-141526/ |