From Introduction to Molecular Modelling to studying zeolites for the adsorption of gas molecules, the five-day workshop dealt with various topics.
Designed and led by: Dr. Yamini Sistla
The Biovia Materials Studio Workshop organised over 5 days in November 2020, saw keen participation from 16 students belonging to different departments. The workshop addressed a range of pertinent topics during each of the 1.5-hour session slots across 5 sessions.
Session 1 (November 16, 2020):
- Introduction to Molecular Modelling
- Introduction to Material Studio
Session 2 (November 17, 2020):
- Building molecular structures, polymers, surfaces & layers
Session 3 (November 18, 2020):
- Building molecular structures, polymers, surfaces
- Modelling of single molecules using quantum mechanical approach and analysis (Modules to be used: Molecule builder, DMol3, CASTEP)
- Computing density of liquids (Modules to be used: molecular sketch, DMol3, amorphous cell, Forcite)
Session 4 (November 19, 2020):
- Conformer structures study (Modules used: molecular sketch, DMol3, Conformers)
- Gas diffusivity (Modules used: molecular sketch, DMol3, amorphous cell, Forcite)
- Computing glass transition temperature, melting point, boiling point (Modules to be used: molecular sketch, DMol3, amorphous cell, Forcite)
Session 5 (November 20, 2020):
- Studying zeolites for adsorption of gas molecules (Modules to be used: Molecule builder, CASTEP, adsorption locator)
- Adsorption isotherm of the gas molecule on polymer (Modules to be used: Molecule & polymer builder, DMol3, Amorphous cell, Forcite, Sorption)