MATERIALS SCIENCE OF DRUGS
Code 1163I
Credits 4
Learning outcomes
The purpose of this unit is to provide an overview of the thermodynamics of phase equilibrium and phase transitions, with application to the polymorphism of drugs, and to introduce binary phase diagrams and the non-equilibrium glass state, with applications in the field of amorphous drugs.
Course syllabus:
(1) Basic concepts of crystallography: translational order, unit cell, Bravais lattices. Point groups, space groups, crystal systems. Crystallographic planes, reciprocal lattice, Miller indices. From crystal system to molecular structure and geometry: crystals with a base and molecular crystals. Calculation and modelling of diffraction patterns from atomic and structure scattering factors. Solid-state polymorphism of drugs and other organic molecules.
(2) Phase Equilibrium and phase transitions (Thermodynamic Potentials for hydrostatic pvT systems; Maxwell relations; TdS equations; General conditions for equilibrium; Fluctuations; Le Châtelier principle)
(3) Phase transitions and topological pressure-temperature phase diagram (Equilibrium conditions for hydrostatic pvT systems; First-order phase transitions: Clausius-Clapeyron equation. Stability and metastability domains; High-order phase transitions. Group-subgroup phase transitions. Second harmonic generation; Critical and triple points; Topological P-T phase diagram.
(4) Landau theory for phase transitions. Ferroelastic phase transitions. Long-range anisotropic interactions. Self-accommodation. Structural phase transitions. Mechanistic and kinetic classification of phase transitions.
(5) Phases out of equilibrium (Glass state and glass transition; dynamics and structural relation in the glass state; pressure dependence of the glass transition temperature; non-equilibrium phases and mesophases of drugs)
(6) Binary systems (thermodynamics of mixing, thermodynamic potential; types of binary phase diagrams: eutectic, metatectic and peritectic; solubility and miscibility; metastable and unstable states; nucleation vs spinoidal decomposition.
The course will include laboratory sessions.
Course syllabus:
(1) Basic concepts of crystallography: translational order, unit cell, Bravais lattices. Point groups, space groups, crystal systems. Crystallographic planes, reciprocal lattice, Miller indices. From crystal system to molecular structure and geometry: crystals with a base and molecular crystals. Calculation and modelling of diffraction patterns from atomic and structure scattering factors. Solid-state polymorphism of drugs and other organic molecules.
(2) Phase Equilibrium and phase transitions (Thermodynamic Potentials for hydrostatic pvT systems; Maxwell relations; TdS equations; General conditions for equilibrium; Fluctuations; Le Châtelier principle)
(3) Phase transitions and topological pressure-temperature phase diagram (Equilibrium conditions for hydrostatic pvT systems; First-order phase transitions: Clausius-Clapeyron equation. Stability and metastability domains; High-order phase transitions. Group-subgroup phase transitions. Second harmonic generation; Critical and triple points; Topological P-T phase diagram.
(4) Landau theory for phase transitions. Ferroelastic phase transitions. Long-range anisotropic interactions. Self-accommodation. Structural phase transitions. Mechanistic and kinetic classification of phase transitions.
(5) Phases out of equilibrium (Glass state and glass transition; dynamics and structural relation in the glass state; pressure dependence of the glass transition temperature; non-equilibrium phases and mesophases of drugs)
(6) Binary systems (thermodynamics of mixing, thermodynamic potential; types of binary phase diagrams: eutectic, metatectic and peritectic; solubility and miscibility; metastable and unstable states; nucleation vs spinoidal decomposition.
The course will include laboratory sessions.