Syllabus

Module1 : Elementary, classical statistical mechanics, elementary concepts of temperature, ensembles and fluctuations, partition function, ensemble averaging, ergodicity.

Module2 : Molecular Dynamics - Force Field, Integrating Algorithms, Periodic Box and Minimum Image Convention. Long Range Forces, Non Bonded Interaction, Temperature coupling, Pressure Coupling, Molecular Dynamics Packages.

Module3: Monte Carlo simulations - Monte Carlo integration, importance sampling, Markov chain, transition-probability matrix, detailed balance, Metropolis algorithm, Monte Carlo simulation in different ensembles.

Module4 : Estimation of Pure Component Properties, Radial Distribution Function, transport properties, free energies of pure phases.

Module5 : Estimation of interfacial properties, rare events like nucleation and chemical reactions, structure of macromolecules, and new material design.

The objective of this course is to impart knowledge on molecular simulations and demonstrate their potential for various applications in chemical engineering.

The initial few lectures of the course will lay the foundation by discussing the necessary concepts of statistical thermodynamics. The second part of the lecture will focus on understanding different types of molecular simulation methods and algorithms/integration schemes to run the simulations. The third part of the course will focus on the application of simple systems like pure phases and the estimation of the pure component properties. Finally, we will discuss applications to real-world problems in various research areas.

At the successful completion of the course, students will be able to
1. Apply thermodynamic concepts in the understanding of chemical engineering problems
2. Perform molecular simulations and analyze the results
3. Identify the real-world problems where molecular simulations have scope in improving the process or getting better insights.

Mcquarrie, D.A., Statistical Mechanics, Univ Science Books , 1st edition, 2000.

Daan Frenkel and Berend Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press , 2nd edition, 2002.

M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press , 1987.

M. Scott Shell, Thermodynamics and Statistical Mechanics: An Integrated Approach, Cambridge University Press , 2015.