Learn · NPTEL

Course10310720860 lectures

Advanced Thermodynamics and Molecular Simulations

Prof. Prateek Kumar Jha · IIT Roorkee

Start with lecture 1 At NPTEL

Lectures

Unit-1

  1. Introduction to the course Video
  2. Molecular basis of energy and entropy Video
  3. Probability and probability distributions Video
  4. Probability distributions and thermodynamic equilibrium Video
  5. Energy distribution in molecular systems Video

How does an NPTEL online course work?

  1. First and second law of thermodynamics Video
  2. Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component system Video
  3. Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions? Video
  4. Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relations Video
  5. Discrete and continuous probabilities; stirling approximation Video

Unit-3

  1. Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walk Video
  2. Solution of drunkard walk; Lagrange multipliers Video
  3. Energy distribution in molecular system revisited; introduction to thermodynamic ensembles Video
  4. Canonical ensemble: most probable distribution, partition function Video
  5. Definition of temperature; third law of thermodynamics Video

Unit-4

  1. Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas law Video
  2. Partition function of a dense gas; grand canonical ensemble: partition function, most probable distribution Video
  3. Computing properties in grand canonical ensemble Video
  4. Isothermal isobaric ensemble Video
  5. Summary of thermodynamic ensembles; partition function of an ideal gas Video

Unit-5

  1. Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rule Video
  2. Pure component phase diagram; solution thermodynamics: Helmholtz free energy density Video
  3. Characterizing mixing and phase separation using Helmholtz free energy density Video
  4. Common tangent construction, definition of binodal, spinodal, and critical point Video
  5. Osmotic pressure and chemical potential Video

Unit-6

  1. Lattice model of liquid solutions I Video
  2. Lattice model of liquid solutions II Video
  3. Lattice model of liquid solutions III Video
  4. Critical review of Lattice model, theoretical basis of molecular dynamics simulation Video
  5. Theoretical basis of molecular dynamics simulation. Video

Unit-7

  1. Interaction energy and force field Video
  2. Liouiville theorem; theoretical basis of Monte Carlo simulation Video
  3. Introduction to Monte Carlo simulation method Video
  4. Markov chain algorithm, condition for equilibrium and detailed balance Video
  5. Metropolis algorithm, periodic boundary condition Video

Unit-8

  1. Numerical implementation of Monte Carlo simulation: python examples I Video
  2. Numerical implementation of Monte Carlo simulation: python examples II Video
  3. Numerical implementation of Monte Carlo simulation: python examples III Video
  4. Numerical implementation of Monte Carlo simulation: python examples IV Video
  5. Numerical implementation of Monte Carlo simulation: python examples V Video

Unit-9

  1. Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scales Video
  2. Pair potentials Video
  3. Saving CPU time: short range and long range interactions Video
  4. Bonded and non-bonded interactions, force fields Video
  5. Practical aspects of molecular simulations Video

Unit-10

  1. Numerical implementation of MD; thermostat and barostat Video
  2. MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectories Video
  3. MD simulations - analysis of simulation trajectories (continued), case studies I Video
  4. MD simulations - case studies II Video
  5. MD simulations - case studies III Video

Unit-11

  1. Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensembles Video
  2. Extension of canonical ensemble Monte Carlo to other ensembles (continued) Video
  3. Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integration Video
  4. Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution method Video
  5. Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issues Video

Unit-12

  1. Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamics Video
  2. Multiparticle collision dynamics; lattice Boltzmann method; coarse-graining Video
  3. Case studies. Video
  4. Simulations of chemical reactions using Kinetic Monte Carlo simulations Video
  5. Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks Video

Syllabus and materials

At NPTEL, as the course publishes them.

Credits and licence

Institution
IIT Roorkee
Department
Chemical Engineering
Teacher
Prof. Prateek Kumar Jha
Level
Undergraduate
Language
English
Subjects
Chemistry, Engineering
Source
NPTEL
Licence
CC BY-NC-SA, as NPTEL states it. Non-commercial use only. NPTEL's terms
Attribution
NPTEL states: "Distributed under Creative Commons Attribution-ShareAlike / CC BY - NC - SA", beside a BY-NC-SA badge.
Who can watch
NPTEL gives no rating. Invisible Network shows it to Tweens profiles and older, judged from what the source says about it. How courses are placed