National Workshop on Molecular Simulation: From Chemical Structure to Green Separation Process 2020

Molecular Simulation is an indispensable tool, not only for physicists and chemists but also for a wide spectrum of researchers working in a variety of engineering fields including chemical, petroleum, environmental, energy, electrical, mechanical and its allied engineering courses. Molecular simulations have served to predict solution thermodynamic properties such as solubility, partitioning, vapor pressure, activity coefficients, the excess enthalpies of binary mixtures and complete phase equilibria in binary or ternary mixtures. A wide class of scientific phenomena can be explored and understood from an atom and molecular level. The advances in Molecular Simulation have also enabled us to solve a range of complex real time chemical and its allied industrial problems. Therefore, the main objective of this workshop is to introduce the participants to various molecular simulation techniques with special emphasis on current engineering problems

The following topics will be covered in the workshop:
Chemical Structure with Approximate Bond Length and Angle
Geometry Optimization with Different DFT Theory
COSMO File Generation
Sigma Profile Generation
Sigma Potential Generation
Prediction of :
Solubility of Solute in Solvent
Activity Coefficient of Solute at Infinite or Specific Dilution in Solvent
Phase Equilibria in Binary and Ternary Mixtures Using Modified Rashford Algorithm
Green Process Simulation using ASPENPLUS
Electromotive force (EMF) prediction

09.03.2020

UG/PG Student : Rs. 500/-
Research Scholars : Rs. 750/-
Faculty : Rs. 1000/-
Participants from Industry : Rs. 1500 /-