Advanced Thermodynamics and Molecular Simulations

By Prof. Prateek Kumar Jha   |   IIT Roorkee
Learners enrolled: 451
This course aims to impart knowledge of advanced thermodynamics concepts and molecular simulation methods. Unlike the standard undergraduate chemical engineering thermodynamics, we will follow a rather physics-based treatment of thermodynamics based on statistical mechanics concepts and molecular theories. The thermodynamics part to be covered in first half of the course would be used in the discussion of molecular simulations to be covered in the second half of the course. At the successful completion of the course, students are expected to be able to
1. Apply thermodynamic concepts in the understanding of chemical engineering problems and their research work
2. Identify the molecular simulation approach best suited for a problem, perform simulation and analyze results.

First year postgraduate and fourth year undergraduate students in Chemical Engineering, Chemistry, Materials Science, Polymer Science, Nanotechnology, Mechanical Engineering
PREREQUISITES : Basic UG course in thermodynamics or statistical mechanics
INDUSTRIES  SUPPORT     : Pharmaceutical, FMCG, Chemical, and Oil companies.
Course Status : Completed
Course Type : Elective
Duration : 12 weeks
Category :
  • Chemical Engineering
  • Minor 3 in Chemical
Credit Points : 3
Level : Undergraduate/Postgraduate
Start Date : 24 Jan 2022
End Date : 15 Apr 2022
Enrollment Ends : 07 Feb 2022
Exam Date : 24 Apr 2022 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1:Introduction and scope of the course. Probability and distributions. Boltzmann approximation and concept of thermodynamic Equilibrium. Molecular origin of entropy.
Week 2:Laws of thermodynamics, thermodynamic functions, Legendre transformation, Maxwell relations.
Week 3: Averages and fluctuations, Method of Lagrange multipliers. Introduction to thermodynamic ensembles, partition function.
Week 4:Derivation of thermodynamic properties in different ensembles, definition of temperature.
Week 5:Phase equilibrium, Gibbs phase rule, mixing and phase separation, chemical potential, osmotic pressure.
Week 6:Lattice model of solutions, phase space and Hamiltonian. Theoretical basis of molecular simulations.
Week 7: Monte Carlo (MC) Simulations: Setting up a simulation, types of boundary conditions, detailed balance.
Week 8: Monte Carlo (MC) Simulations:  Numerical implementation, analysis and interpretation of results, case studies.
Week 9: Practical Introduction to Particle Simulations, Molecular Dynamics (MD) Simulations: Numerical integration of equations of motion, force-fields.
Week 10: Molecular Dynamics (MD) Simulations: Temperature and Pressure Control, Analysis and interpretation of results, efficiency and parallelization, case studies.
Week 11: Methods to study phase behavior and coexistence; Methods for Free Energy Calculations: Thermodynamic integration, Widom’s particle insertion method, umbrella sampling and other advanced strategies. 
Week 12: Non-equilibrium and Mesoscale Simulations: Langevin equations, Brownian dynamics (BD), Kinetic Monte Carlo (kMC) simulations, and other methods; simulations of chemical reactions and quantum chemistry simulations.

Books and references

1. Mcquarrie, D.A. Statistical Mechanics, Univ Science Books; 1st edition, 2000
2. Hanson, R.M. and Green, S. Introduction to Molecular Thermodynamics, University Science Books, 2008
3. Frenkel, Daan, and Berend Smit. Understanding molecular simulation: from algorithms to applications. Academic press, 2001
4. Tildesley, D. J., and M. P. Allen. Computer simulation of liquids. 2nd Ed, Oxford University Press, 2017
5. Andrew R. Leach. Molecular modelling: principles and applications. Pearson Education, 2001

Instructor bio

Prof. Prateek Kumar Jha

IIT Roorkee
Dr. Prateek Jha is an associate professor in the Department of Chemical Engineering, IIT Roorkee, India. His research interests are in the areas of molecular simulations, drug delivery, polymer physics, and theoretical nanoscience. He has earned his PhD from Northwestern University, followed by a postdoctoral stint at University of Michigan-Ann Arbor on a collaborative project with The Dow Chemical Company. He has won several awards including institute research fellowship of IIT Roorkee awarded to outstanding young faculty, DST young scientist award, DST-INSPIRE award, and distinguished researcher award for his PhD work at Northwestern University. He was a finalist for Frank J. Padden Jr. Award for excellence in polymer physics research of the American Physical Society in 2012. He has earned his undergraduate and master’s degree from NIT Warangal (India) and IIT Bombay (India), respectively.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.
The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).
Date and Time of Exams: 24 April 2022 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.
Registration url: Announcements will be made when the registration form is open for registrations.
The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.
Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.


Average assignment score = 25% of average of best 8 assignments out of the total 12 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IIT Roorkee.It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team

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