Biovia Materials Studio Workshop | Shiv Nadar University
Enquire Now
Apply Now
Undergraduate AdmissionsUndergraduate Admissions – Information Session ScheduleInternational AdmissionsPhD Admission Spring 2021MBAx Admissions

Biovia Materials Studio Workshop

Research
21 Nov 2020

From Introduction to Molecular Modelling to studying zeolites for 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 gas molecule on polymer (Modules to be used: Molecule & polymer builder, DMol3, Amorphous cell, Forcite, Sorption)

Directions