The Laws. Reaction and phase transition enthalpies. Standard and reference states. Enthalpy versus temperature. Standard enthalpies of formation. Gibbs energy and equilibrium constant. Calorimetric and non-calorimetric methods for enthalpy determination. Units and uncertainties.
Introduction: temperature and heat. Calorimetry techniques: adiabatic, isoperibol (combustion and solution-reaction), twin cells-flow, compensation and DSC.
THERMAL BEHAVIOR OF MATERIALS
Heat capacities. Theoretical and experimental aspects of the determination of enthalpies of phase transition in organic molecules and of other transitions in macromolecules and ionic liquids. Vapor pressures. Methods of estimation.
ENERGY AND MOLECULAR STRUCTURE, CORRELATIONS AND ESTIMATES
Prediction of formation enthalpies, based on transferability and additivity of binding energies. Computational estimation of enthalpies of formation of organic molecules, using Quantum Mechanics and appropriate isodesmic reactions. Energy / Structural / Reactivity Correlations. Interest of energy values in Science and Technology.
Classes will include theoretical and practical components, stimulating the active participation of students in solving and discussing application problems and some of the classes will take place in laboratory environment, to allow the contact of the students with the specific experimental techniques of this field of work. Whenever possible, experts will be invited to give lectures on the applications of the scientific topics covered.
The main aims of this course are: a comprehensive discussion of the thermodynamic stability of molecules, bonds and of intermolecular interactions, together with a description of some experimental and computational methodologies that have been used to obtain that information, as well as the possible practical applications in several areas of science.
- Simões, J. A. M., & Piedade, M. E. M. (2008). Molecular Energetics: Condensed-Phase Thermochemical Techniques. Oxford: Oxford University Press.
- Relevant scientific papers or book chapters will be provided to the students.