| Module Name | Download |
|---|
| Sl.No | Chapter Name | MP4 Download |
|---|---|---|
| 1 | Introduction to the course | Download |
| 2 | Molecular basis of energy and entropy | Download |
| 3 | Probability and probability distributions | Download |
| 4 | Probability distributions and thermodynamic equilibrium | Download |
| 5 | Energy distribution in molecular systems | Download |
| 6 | First and second law of thermodynamics | Download |
| 7 | Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component system | Download |
| 8 | Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions? | Download |
| 9 | Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relations | Download |
| 10 | Discrete and continuous probabilities; stirling approximation | Download |
| 11 | Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walk | Download |
| 12 | Solution of drunkard walk; Lagrange multipliers | Download |
| 13 | Energy distribution in molecular system revisited; introduction to thermodynamic ensembles | Download |
| 14 | Canonical ensemble: most probable distribution, partition function | Download |
| 15 | Definition of temperature; third law of thermodynamics | Download |
| 16 | Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas law | Download |
| 17 | Partition function of a dense gas; grand canonical ensemble: partition function, most probable distribution | Download |
| 18 | Computing properties in grand canonical ensemble | Download |
| 19 | Isothermal isobaric ensemble | Download |
| 20 | Summary of thermodynamic ensembles; partition function of an ideal gas | Download |
| 21 | Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rule | Download |
| 22 | Pure component phase diagram; solution thermodynamics: Helmholtz free energy density | Download |
| 23 | Characterizing mixing and phase separation using Helmholtz free energy density | Download |
| 24 | Common tangent construction, definition of binodal, spinodal, and critical point | Download |
| 25 | Osmotic pressure and chemical potential | Download |
| 26 | Lattice model of liquid solutions I | Download |
| 27 | Lattice model of liquid solutions II | Download |
| 28 | Lattice model of liquid solutions III | Download |
| 29 | Critical review of Lattice model, theoretical basis of molecular dynamics simulation | Download |
| 30 | Theoretical basis of molecular dynamics simulation. | Download |
| 31 | Interaction energy and force field | Download |
| 32 | Liouiville theorem; theoretical basis of Monte Carlo simulation | Download |
| 33 | Introduction to Monte Carlo simulation method | Download |
| 34 | Markov chain algorithm, condition for equilibrium and detailed balance | Download |
| 35 | Metropolis algorithm, periodic boundary condition | Download |
| 36 | Numerical implementation of Monte Carlo simulation: python examples I | Download |
| 37 | Numerical implementation of Monte Carlo simulation: python examples II | Download |
| 38 | Numerical implementation of Monte Carlo simulation: python examples III | Download |
| 39 | Numerical implementation of Monte Carlo simulation: python examples IV | Download |
| 40 | Numerical implementation of Monte Carlo simulation: python examples V | Download |
| 41 | Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scales | Download |
| 42 | Pair potentials | Download |
| 43 | Saving CPU time: short range and long range interactions | Download |
| 44 | Bonded and non-bonded interactions, force fields | Download |
| 45 | Practical aspects of molecular simulations | Download |
| 46 | Numerical implementation of MD; thermostat and barostat | Download |
| 47 | MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectories | Download |
| 48 | MD simulations - analysis of simulation trajectories (continued), case studies I | Download |
| 49 | MD simulations - case studies II | Download |
| 50 | MD simulations - case studies III | Download |
| 51 | Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensembles | Download |
| 52 | Extension of canonical ensemble Monte Carlo to other ensembles (continued) | Download |
| 53 | Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integration | Download |
| 54 | Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution method | Download |
| 55 | Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issues | Download |
| 56 | Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamics | Download |
| 57 | Multiparticle collision dynamics; lattice Boltzmann method; coarse-graining | Download |
| 58 | Case studies. | Download |
| 59 | Simulations of chemical reactions using Kinetic Monte Carlo simulations | Download |
| 60 | Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks | Download |
| Sl.No | Chapter Name | English |
|---|---|---|
| 1 | Introduction to the course | Download Verified |
| 2 | Molecular basis of energy and entropy | Download Verified |
| 3 | Probability and probability distributions | Download Verified |
| 4 | Probability distributions and thermodynamic equilibrium | Download Verified |
| 5 | Energy distribution in molecular systems | Download Verified |
| 6 | First and second law of thermodynamics | Download Verified |
| 7 | Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component system | Download Verified |
| 8 | Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions? | Download Verified |
| 9 | Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relations | Download Verified |
| 10 | Discrete and continuous probabilities; stirling approximation | Download Verified |
| 11 | Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walk | Download Verified |
| 12 | Solution of drunkard walk; Lagrange multipliers | Download Verified |
| 13 | Energy distribution in molecular system revisited; introduction to thermodynamic ensembles | Download Verified |
| 14 | Canonical ensemble: most probable distribution, partition function | Download Verified |
| 15 | Definition of temperature; third law of thermodynamics | Download Verified |
| 16 | Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas law | Download Verified |
| 17 | Partition function of a dense gas; grand canonical ensemble: partition function, most probable distribution | Download Verified |
| 18 | Computing properties in grand canonical ensemble | Download Verified |
| 19 | Isothermal isobaric ensemble | PDF unavailable |
| 20 | Summary of thermodynamic ensembles; partition function of an ideal gas | PDF unavailable |
| 21 | Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rule | PDF unavailable |
| 22 | Pure component phase diagram; solution thermodynamics: Helmholtz free energy density | PDF unavailable |
| 23 | Characterizing mixing and phase separation using Helmholtz free energy density | PDF unavailable |
| 24 | Common tangent construction, definition of binodal, spinodal, and critical point | PDF unavailable |
| 25 | Osmotic pressure and chemical potential | PDF unavailable |
| 26 | Lattice model of liquid solutions I | PDF unavailable |
| 27 | Lattice model of liquid solutions II | PDF unavailable |
| 28 | Lattice model of liquid solutions III | PDF unavailable |
| 29 | Critical review of Lattice model, theoretical basis of molecular dynamics simulation | PDF unavailable |
| 30 | Theoretical basis of molecular dynamics simulation. | PDF unavailable |
| 31 | Interaction energy and force field | PDF unavailable |
| 32 | Liouiville theorem; theoretical basis of Monte Carlo simulation | PDF unavailable |
| 33 | Introduction to Monte Carlo simulation method | PDF unavailable |
| 34 | Markov chain algorithm, condition for equilibrium and detailed balance | PDF unavailable |
| 35 | Metropolis algorithm, periodic boundary condition | PDF unavailable |
| 36 | Numerical implementation of Monte Carlo simulation: python examples I | PDF unavailable |
| 37 | Numerical implementation of Monte Carlo simulation: python examples II | PDF unavailable |
| 38 | Numerical implementation of Monte Carlo simulation: python examples III | PDF unavailable |
| 39 | Numerical implementation of Monte Carlo simulation: python examples IV | PDF unavailable |
| 40 | Numerical implementation of Monte Carlo simulation: python examples V | PDF unavailable |
| 41 | Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scales | PDF unavailable |
| 42 | Pair potentials | PDF unavailable |
| 43 | Saving CPU time: short range and long range interactions | PDF unavailable |
| 44 | Bonded and non-bonded interactions, force fields | PDF unavailable |
| 45 | Practical aspects of molecular simulations | PDF unavailable |
| 46 | Numerical implementation of MD; thermostat and barostat | PDF unavailable |
| 47 | MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectories | PDF unavailable |
| 48 | MD simulations - analysis of simulation trajectories (continued), case studies I | PDF unavailable |
| 49 | MD simulations - case studies II | PDF unavailable |
| 50 | MD simulations - case studies III | PDF unavailable |
| 51 | Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensembles | PDF unavailable |
| 52 | Extension of canonical ensemble Monte Carlo to other ensembles (continued) | PDF unavailable |
| 53 | Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integration | PDF unavailable |
| 54 | Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution method | PDF unavailable |
| 55 | Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issues | PDF unavailable |
| 56 | Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamics | PDF unavailable |
| 57 | Multiparticle collision dynamics; lattice Boltzmann method; coarse-graining | PDF unavailable |
| 58 | Case studies. | PDF unavailable |
| 59 | Simulations of chemical reactions using Kinetic Monte Carlo simulations | PDF unavailable |
| 60 | Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks | PDF unavailable |
| Sl.No | Language | Book link |
|---|---|---|
| 1 | English | Not Available |
| 2 | Bengali | Not Available |
| 3 | Gujarati | Not Available |
| 4 | Hindi | Not Available |
| 5 | Kannada | Not Available |
| 6 | Malayalam | Not Available |
| 7 | Marathi | Not Available |
| 8 | Tamil | Not Available |
| 9 | Telugu | Not Available |