Syllabus
The role of molecular simulations to understand structure relationships and substance properties. Areas of practical use of molecular simulations in physics, chemistry and material research. Visualization of crystal structures using the Materials Studio software, examples of structure relationships and properties on selected examples. Demonstration of the structure-type relationship, their symmetry and the shape of the diffractograms. Molecular Mechanics: Describing energy of molecular systems and crystals using empirical force fields. Binding energy in harmonic and anharmonic approximation. Angle couplings, deformation of coupling angles, torsion members. Non-bond interactions, van der Waals - vdW potential types, hydrogen bonding, electrostatic interactions, charge calculation methods.
Modeling strategies: modeling and parameterization of models, compiling the expression for energy - finding a suitable approximation. Basic types of force fields for molecular simulations. Selection of force fields. Optimization strategy based on experimental data. The key role of experimental data in modeling and verification of modeling results. Rtg. diffraction, chemical analysis, TEM, thermogravimetry and vibrational spectroscopy as complementary methods of complex structural analysis for the interpretation of molecular-mechanical simulations. Practical examples of molecular-mechanical simulations in studying structures and bonds. Possibilities of using molecular dynamics for the study of dynamic processes in materials - sorption, diffusion, phase transitions.
Annotation
Use of empirical force fields to describe structures of hybrid organic-inorganic materials. Prediction of their properties based on a combination of modelling and experimental data (XRD, TEM, chemical analysis, thermogravimetry and IR spectroscopy).
Applications for molecules, polymers, solutions of crystals and supramolecular materials. Applications for description of solid phase processes - intercalations, sorption, interface of the phases and surfaces.
Studying structures of polymeric networks and liquid crystals. Study of molecule conformations and relation to biological activity.