# Advanced Thermodynamics and Molecular Simulations - Institution: IIT Roorkee - Department: Chemical Engineering - Teacher: Prof. Prateek Kumar Jha - Level: Undergraduate - Language: English - Subjects: Chemistry, Engineering - Source: [NPTEL](https://nptel.ac.in/courses/103107208) - Licence: [CC BY-NC-SA](https://nptel.ac.in/faq) (Non-commercial use only.) - Syllabus: [at the source](https://nptel.ac.in/courses/103107208) - Who can watch: Tweens profiles and older (sources give no ratings; placed by Invisible Network from the source's own words) ## Lectures 1. [Introduction to the course](https://invisiblenetwork.ai/learn/nptel/103107208/cb2576e8a68a) (Video) 2. [Molecular basis of energy and entropy](https://invisiblenetwork.ai/learn/nptel/103107208/63ea4dc550a6) (Video) 3. [Probability and probability distributions](https://invisiblenetwork.ai/learn/nptel/103107208/70c283b62efe) (Video) 4. [Probability distributions and thermodynamic equilibrium](https://invisiblenetwork.ai/learn/nptel/103107208/9d3a505fbab6) (Video) 5. [Energy distribution in molecular systems](https://invisiblenetwork.ai/learn/nptel/103107208/f21420bb525f) (Video) 6. [First and second law of thermodynamics](https://invisiblenetwork.ai/learn/nptel/103107208/adec685374c1) (Video) 7. [Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component system](https://invisiblenetwork.ai/learn/nptel/103107208/f36b3fbdcc1a) (Video) 8. [Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions?](https://invisiblenetwork.ai/learn/nptel/103107208/2fb05c9a6562) (Video) 9. [Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relations](https://invisiblenetwork.ai/learn/nptel/103107208/19d909455e81) (Video) 10. [Discrete and continuous probabilities; stirling approximation](https://invisiblenetwork.ai/learn/nptel/103107208/ac2ef073cb5c) (Video) 11. [Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walk](https://invisiblenetwork.ai/learn/nptel/103107208/06e96737b25a) (Video) 12. [Solution of drunkard walk; Lagrange multipliers](https://invisiblenetwork.ai/learn/nptel/103107208/169048d99d9e) (Video) 13. [Energy distribution in molecular system revisited; introduction to thermodynamic ensembles](https://invisiblenetwork.ai/learn/nptel/103107208/bf072e5397ff) (Video) 14. [Canonical ensemble: most probable distribution, partition function](https://invisiblenetwork.ai/learn/nptel/103107208/560756d09801) (Video) 15. [Definition of temperature; third law of thermodynamics](https://invisiblenetwork.ai/learn/nptel/103107208/4c08ece4fdea) (Video) 16. [Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas law](https://invisiblenetwork.ai/learn/nptel/103107208/aada544a5ac9) (Video) 17. [Partition function of a dense gas; grand canonical ensemble: partition function, most probable distribution](https://invisiblenetwork.ai/learn/nptel/103107208/37b5690da505) (Video) 18. [Computing properties in grand canonical ensemble](https://invisiblenetwork.ai/learn/nptel/103107208/e0f090b3d174) (Video) 19. [Isothermal isobaric ensemble](https://invisiblenetwork.ai/learn/nptel/103107208/23bc29d19658) (Video) 20. [Summary of thermodynamic ensembles; partition function of an ideal gas](https://invisiblenetwork.ai/learn/nptel/103107208/6f729f31485a) (Video) 21. [Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rule](https://invisiblenetwork.ai/learn/nptel/103107208/6ad20262ce8d) (Video) 22. [Pure component phase diagram; solution thermodynamics: Helmholtz free energy density](https://invisiblenetwork.ai/learn/nptel/103107208/582d4b50512c) (Video) 23. [Characterizing mixing and phase separation using Helmholtz free energy density](https://invisiblenetwork.ai/learn/nptel/103107208/d54836591355) (Video) 24. [Common tangent construction, definition of binodal, spinodal, and critical point](https://invisiblenetwork.ai/learn/nptel/103107208/cb846d778e46) (Video) 25. [Osmotic pressure and chemical potential](https://invisiblenetwork.ai/learn/nptel/103107208/4747acbec42a) (Video) 26. [Lattice model of liquid solutions I](https://invisiblenetwork.ai/learn/nptel/103107208/a28c9b82c42a) (Video) 27. [Lattice model of liquid solutions II](https://invisiblenetwork.ai/learn/nptel/103107208/0044f06522f3) (Video) 28. [Lattice model of liquid solutions III](https://invisiblenetwork.ai/learn/nptel/103107208/77a44c142e9d) (Video) 29. [Critical review of Lattice model, theoretical basis of molecular dynamics simulation](https://invisiblenetwork.ai/learn/nptel/103107208/b344f9ff8d77) (Video) 30. [Theoretical basis of molecular dynamics simulation.](https://invisiblenetwork.ai/learn/nptel/103107208/ac24669b3b0d) (Video) 31. [Interaction energy and force field](https://invisiblenetwork.ai/learn/nptel/103107208/306e72af5734) (Video) 32. [Liouiville theorem; theoretical basis of Monte Carlo simulation](https://invisiblenetwork.ai/learn/nptel/103107208/bbccb06b3404) (Video) 33. [Introduction to Monte Carlo simulation method](https://invisiblenetwork.ai/learn/nptel/103107208/f3b0d7a89e17) (Video) 34. [Markov chain algorithm, condition for equilibrium and detailed balance](https://invisiblenetwork.ai/learn/nptel/103107208/8ea1c5ba3a9b) (Video) 35. [Metropolis algorithm, periodic boundary condition](https://invisiblenetwork.ai/learn/nptel/103107208/62bc85b141d5) (Video) 36. [Numerical implementation of Monte Carlo simulation: python examples I](https://invisiblenetwork.ai/learn/nptel/103107208/aa300b9b5953) (Video) 37. [Numerical implementation of Monte Carlo simulation: python examples II](https://invisiblenetwork.ai/learn/nptel/103107208/569627d60759) (Video) 38. [Numerical implementation of Monte Carlo simulation: python examples III](https://invisiblenetwork.ai/learn/nptel/103107208/493dd08132db) (Video) 39. [Numerical implementation of Monte Carlo simulation: python examples IV](https://invisiblenetwork.ai/learn/nptel/103107208/d7b51dd98746) (Video) 40. [Numerical implementation of Monte Carlo simulation: python examples V](https://invisiblenetwork.ai/learn/nptel/103107208/17b1deb293dd) (Video) 41. [Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scales](https://invisiblenetwork.ai/learn/nptel/103107208/7cb25c6f4d0f) (Video) 42. [Pair potentials](https://invisiblenetwork.ai/learn/nptel/103107208/84a927f341eb) (Video) 43. [Saving CPU time: short range and long range interactions](https://invisiblenetwork.ai/learn/nptel/103107208/f5e5bcfe85f9) (Video) 44. [Bonded and non-bonded interactions, force fields](https://invisiblenetwork.ai/learn/nptel/103107208/d76b36410dd8) (Video) 45. [Practical aspects of molecular simulations](https://invisiblenetwork.ai/learn/nptel/103107208/65b0444d5f44) (Video) 46. [Numerical implementation of MD; thermostat and barostat](https://invisiblenetwork.ai/learn/nptel/103107208/8bc9e4e2d4a8) (Video) 47. [MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectories](https://invisiblenetwork.ai/learn/nptel/103107208/71225bbf9475) (Video) 48. [MD simulations - analysis of simulation trajectories (continued), case studies I](https://invisiblenetwork.ai/learn/nptel/103107208/dd0472e89a85) (Video) 49. [MD simulations - case studies II](https://invisiblenetwork.ai/learn/nptel/103107208/235340c911ee) (Video) 50. [MD simulations - case studies III](https://invisiblenetwork.ai/learn/nptel/103107208/8194ed1dbc4a) (Video) 51. [Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensembles](https://invisiblenetwork.ai/learn/nptel/103107208/3959e2280b0b) (Video) 52. [Extension of canonical ensemble Monte Carlo to other ensembles (continued)](https://invisiblenetwork.ai/learn/nptel/103107208/11cb28ab76cf) (Video) 53. [Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integration](https://invisiblenetwork.ai/learn/nptel/103107208/c86e10ba52b4) (Video) 54. [Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution method](https://invisiblenetwork.ai/learn/nptel/103107208/e4ecf25e0a24) (Video) 55. [Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issues](https://invisiblenetwork.ai/learn/nptel/103107208/b9eee57e07a0) (Video) 56. [Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamics](https://invisiblenetwork.ai/learn/nptel/103107208/b92c3f32941a) (Video) 57. [Multiparticle collision dynamics; lattice Boltzmann method; coarse-graining](https://invisiblenetwork.ai/learn/nptel/103107208/58c4e15d4648) (Video) 58. [Case studies.](https://invisiblenetwork.ai/learn/nptel/103107208/b827df23b02e) (Video) 59. [Simulations of chemical reactions using Kinetic Monte Carlo simulations](https://invisiblenetwork.ai/learn/nptel/103107208/c729f70319bb) (Video) 60. [Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks](https://invisiblenetwork.ai/learn/nptel/103107208/eaa754598bed) (Video)