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Showing 1 to 4 of 4 for “"solvation thermodynamics"”.
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Advances in Computational Solvation Thermodynamics
… the free energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics of model compounds provides quantitative measurements used to analyze the stability of protein conformations in aqueous milieus. Solvation free energies govern the favorability of the …
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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 …
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Ab initio modeling of complex aqueous and gaseous systems containing nitrogen
… from ab initio calculations. An overview of solvation thermodynamics is given that relates computational chemistry to phenomenological thermodynamics for common equilibrium expressions. Special attention is paid to fully understanding the role of activity coefficients, standard states, and …
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Predicting the Hydration Free Energy of Small Alkanes and Alcohols from Custom, Electronic Structure-Based Force Fields
<p>Mathematical theories reveal the fundamental physics involved in experimentalphenomena. Computer models of such theories are routinely used to corroborate or explain experiments and predict properties of chemical systems. Therefore, an important effort in computational chemistry is the …