21CHY538 MODELLING AND SIMULATION OF CHEMICAL PROCESSES-

Unit I-

Classical statistical mechanics, elementary concepts of temperature, ensembles and fluctuations, partition function, ensemble averaging, ergodicity.

Unit II-

Molecular Dynamics Methodology – Force Field, Integrating Algorithms, Periodic Box and Minimum Image Convention, Long Range Forces, Non Bonded Interaction.

Unit III-

Molecular Dynamics Simulations in different Ensembles, Temperature Control, Pressure Control, Estimation of Pure Component Properties, Radial Distribution Function, Molecular Dynamics Packages.

Unit IV-

Enhanced Sampling, Molecular Dynamics Simulation of Rare Events in Chemistry – Umbrella Sampling, Metadynamics, Applications of enhanced sampling techniques.

Unit V-

Simple application of modelling and simulations: Study of assembly of atoms or molecules, Study of nucleation and crystal growth, application in the study of processes such as protein folding, ion channels (Discuss case study from recent literature for each application.)

TEXTBOOKS:

1. A. R. Leach, MolecularModelling: Principles & Applications, Second Edition, 2001, Pearson Education Limited.
2. Michael P. Allen and Dominic J. Tildesley, Computer Simulation of Liquids, Second edition, 2017, Oxford University Press.

REFERENCES:

1. Donald A McQuarrie, Statistical Mechanics, Viva Books Private Limited, 2000.
2. Donald A McQuarrie, John D. Simon, Physical Chemistry: A Molecular Approach, 1997, University Science Books.