Advanced Thermodynamics & Molecular Simulations Course | IIT Roorkee
Course Details
| Exam Registration | 35 |
|---|---|
| Course Status | Ongoing |
| Course Type | Elective |
| Language | English |
| Duration | 12 weeks |
| Categories | Chemical Engineering, Minor 3 in Chemical |
| Credit Points | 3 |
| Level | Undergraduate/Postgraduate |
| Start Date | 19 Jan 2026 |
| End Date | 10 Apr 2026 |
| Enrollment Ends | 02 Feb 2026 |
| Exam Registration Ends | 20 Feb 2026 |
| Exam Date | 19 Apr 2026 IST |
| NCrF Level | 4.5 — 8.0 |
Master the Molecular World: A Comprehensive Course in Advanced Thermodynamics and Simulations
Are you ready to bridge the gap between macroscopic engineering principles and the microscopic behavior of molecules? The Advanced Thermodynamics and Molecular Simulations course, offered by the distinguished Prof. Prateek Kumar Jha of IIT Roorkee, provides a unique, physics-based deep dive into the forces that govern matter at the smallest scales. This 12-week program is meticulously designed for students and professionals aiming to leverage cutting-edge computational tools in research and industry.
Meet Your Instructor: Prof. Prateek Kumar Jha
Learning from an expert with both academic excellence and industry-relevant experience is invaluable. Prof. Jha brings precisely that to the table.
- Current Role: Professor, Department of Chemical Engineering, IIT Roorkee.
- Education: PhD from Northwestern University (USA), Postdoc at University of Michigan-Ann Arbor with Dow Chemical, M.Tech from IIT Bombay, B.Tech from NIT Warangal.
- Research Expertise: Molecular simulations, drug delivery, polymer physics, and theoretical nanoscience.
- Accolades: Recipient of the DST Young Scientist Award, DST-INSPIRE Award, Institute Research Fellowship at IIT Roorkee, and finalist for the prestigious APS Padden Award.
Course Overview: What Will You Learn?
This course moves beyond traditional chemical engineering thermodynamics, adopting a rigorous statistical mechanics approach. The first half builds a powerful thermodynamic foundation, which is directly applied in the second half to understand and perform state-of-the-art molecular simulations.
Upon successful completion, you will be able to:
- Apply advanced thermodynamic concepts to solve complex chemical engineering problems.
- Identify the most suitable molecular simulation method for a given research or industrial challenge.
- Set up, run, and critically analyze results from Monte Carlo and Molecular Dynamics simulations.
Who Should Enroll?
This course is perfectly suited for:
- First-year postgraduate and final-year undergraduate students in Chemical Engineering, Chemistry, Materials Science, Polymer Science, and Nanotechnology.
- Students from Mechanical Engineering with an interest in molecular-level phenomena.
- Professionals in R&D seeking to upskill in computational modeling.
Prerequisite: A basic undergraduate course in thermodynamics or statistical mechanics.
Detailed 12-Week Course Layout
| Week | Topics Covered |
|---|---|
| Week 1-2 | Introduction, probability, Boltzmann distribution, laws of thermodynamics, Legendre transforms, Maxwell relations. |
| Week 3-4 | Thermodynamic ensembles (Microcanonical, Canonical, etc.), partition functions, deriving properties. |
| Week 5-6 | Phase equilibrium, chemical potential, lattice models, introduction to the theoretical basis of simulations. |
| Week 7-8 | Monte Carlo (MC) Simulations: Setup, boundary conditions, detailed balance, implementation, and case studies. |
| Week 9-10 | Molecular Dynamics (MD) Simulations: Equations of motion, force-fields, temperature/pressure control, analysis, and case studies. |
| Week 11 | Advanced Methods: Calculating phase behavior, free energy (Thermodynamic Integration, Umbrella Sampling). |
| Week 12 | Non-equilibrium & Mesoscale: Brownian Dynamics, Kinetic Monte Carlo, simulations of reactions. |
Essential Reference Books
The course curriculum is supported by seminal texts in the field:
- Statistical Mechanics by D.A. McQuarrie
- Introduction to Molecular Thermodynamics by Hanson and Green
- Understanding Molecular Simulation by Frenkel and Smit
- Computer Simulation of Liquids by Tildesley and Allen
- Molecular Modelling: Principles and Applications by Andrew R. Leach
Industry Relevance and Applications
The skills acquired in this course are highly sought after across multiple sectors. Industries that utilize molecular thermodynamics and simulations include:
- Pharmaceuticals: For drug design, delivery mechanism modeling, and protein-ligand interactions.
- Fast-Moving Consumer Goods (FMCG): In formulation chemistry for products like detergents, cosmetics, and foods.
- Chemical & Petrochemical: For catalyst design, process optimization, and material development.
- Oil & Gas: For understanding reservoir behavior, fluid properties, and enhanced oil recovery.
Enroll in Advanced Thermodynamics and Molecular Simulations to transform your understanding of matter and equip yourself with the computational prowess that defines modern scientific research and industrial innovation. Under the guidance of Prof. Prateek Jha, embark on a journey from fundamental theory to practical, high-impact simulation expertise.
Enroll Now →