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 | Download Verified |
20 | Summary of thermodynamic ensembles; partition function of an ideal gas | Download Verified |
21 | Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rule | Download Verified |
22 | Pure component phase diagram; solution thermodynamics: Helmholtz free energy density | Download Verified |
23 | Characterizing mixing and phase separation using Helmholtz free energy density | Download Verified |
24 | Common tangent construction, definition of binodal, spinodal, and critical point | Download Verified |
25 | Osmotic pressure and chemical potential | Download Verified |
26 | Lattice model of liquid solutions I | Download Verified |
27 | Lattice model of liquid solutions II | Download Verified |
28 | Lattice model of liquid solutions III | Download Verified |
29 | Critical review of Lattice model, theoretical basis of molecular dynamics simulation | Download Verified |
30 | Theoretical basis of molecular dynamics simulation. | Download Verified |
31 | Interaction energy and force field | Download Verified |
32 | Liouiville theorem; theoretical basis of Monte Carlo simulation | Download Verified |
33 | Introduction to Monte Carlo simulation method | Download Verified |
34 | Markov chain algorithm, condition for equilibrium and detailed balance | Download Verified |
35 | Metropolis algorithm, periodic boundary condition | Download Verified |
36 | Numerical implementation of Monte Carlo simulation: python examples I | Download Verified |
37 | Numerical implementation of Monte Carlo simulation: python examples II | Download Verified |
38 | Numerical implementation of Monte Carlo simulation: python examples III | Download Verified |
39 | Numerical implementation of Monte Carlo simulation: python examples IV | Download Verified |
40 | Numerical implementation of Monte Carlo simulation: python examples V | Download Verified |
41 | Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scales | Download Verified |
42 | Pair potentials | Download Verified |
43 | Saving CPU time: short range and long range interactions | Download Verified |
44 | Bonded and non-bonded interactions, force fields | Download Verified |
45 | Practical aspects of molecular simulations | Download Verified |
46 | Numerical implementation of MD; thermostat and barostat | Download Verified |
47 | MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectories | Download Verified |
48 | MD simulations - analysis of simulation trajectories (continued), case studies I | Download Verified |
49 | MD simulations - case studies II | Download Verified |
50 | MD simulations - case studies III | Download Verified |
51 | Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensembles | Download Verified |
52 | Extension of canonical ensemble Monte Carlo to other ensembles (continued) | Download Verified |
53 | Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integration | Download Verified |
54 | Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution method | Download Verified |
55 | Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issues | Download Verified |
56 | Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamics | Download Verified |
57 | Multiparticle collision dynamics; lattice Boltzmann method; coarse-graining | Download Verified |
58 | Case studies. | Download Verified |
59 | Simulations of chemical reactions using Kinetic Monte Carlo simulations | Download Verified |
60 | Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks | Download Verified |
Sl.No | Language | Book link |
---|---|---|
1 | English | Download |
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 |