Modules / Lectures
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noc21_ch19_assignment_Week_1noc21_ch19_assignment_Week_1
noc21_ch19_assignment_Week_10noc21_ch19_assignment_Week_10
noc21_ch19_assignment_Week_11noc21_ch19_assignment_Week_11
noc21_ch19_assignment_Week_12noc21_ch19_assignment_Week_12
noc21_ch19_assignment_Week_2noc21_ch19_assignment_Week_2
noc21_ch19_assignment_Week_3noc21_ch19_assignment_Week_3
noc21_ch19_assignment_Week_4noc21_ch19_assignment_Week_4
noc21_ch19_assignment_Week_5noc21_ch19_assignment_Week_5
noc21_ch19_assignment_Week_6noc21_ch19_assignment_Week_6
noc21_ch19_assignment_Week_7noc21_ch19_assignment_Week_7
noc21_ch19_assignment_Week_8noc21_ch19_assignment_Week_8
noc21_ch19_assignment_Week_9noc21_ch19_assignment_Week_9


Sl.No Chapter Name MP4 Download
1Introduction to the courseDownload
2Molecular basis of energy and entropyDownload
3Probability and probability distributionsDownload
4Probability distributions and thermodynamic equilibriumDownload
5Energy distribution in molecular systemsDownload
6First and second law of thermodynamicsDownload
7Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component systemDownload
8Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions?Download
9Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relationsDownload
10Discrete and continuous probabilities; stirling approximationDownload
11Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walkDownload
12Solution of drunkard walk; Lagrange multipliersDownload
13Energy distribution in molecular system revisited; introduction to thermodynamic ensemblesDownload
14Canonical ensemble: most probable distribution, partition function Download
15Definition of temperature; third law of thermodynamicsDownload
16Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas lawDownload
17Partition function of a dense gas; grand canonical ensemble: partition function, most probable distributionDownload
18Computing properties in grand canonical ensembleDownload
19Isothermal isobaric ensembleDownload
20Summary of thermodynamic ensembles; partition function of an ideal gasDownload
21Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase ruleDownload
22Pure component phase diagram; solution thermodynamics: Helmholtz free energy densityDownload
23Characterizing mixing and phase separation using Helmholtz free energy densityDownload
24Common tangent construction, definition of binodal, spinodal, and critical pointDownload
25Osmotic pressure and chemical potentialDownload
26Lattice model of liquid solutions IDownload
27Lattice model of liquid solutions IIDownload
28Lattice model of liquid solutions IIIDownload
29Critical review of Lattice model, theoretical basis of molecular dynamics simulationDownload
30Theoretical basis of molecular dynamics simulation.Download
31Interaction energy and force fieldDownload
32Liouiville theorem; theoretical basis of Monte Carlo simulationDownload
33Introduction to Monte Carlo simulation methodDownload
34Markov chain algorithm, condition for equilibrium and detailed balanceDownload
35Metropolis algorithm, periodic boundary conditionDownload
36Numerical implementation of Monte Carlo simulation: python examples IDownload
37Numerical implementation of Monte Carlo simulation: python examples IIDownload
38Numerical implementation of Monte Carlo simulation: python examples III Download
39Numerical implementation of Monte Carlo simulation: python examples IVDownload
40Numerical implementation of Monte Carlo simulation: python examples VDownload
41Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scalesDownload
42Pair potentialsDownload
43Saving CPU time: short range and long range interactionsDownload
44Bonded and non-bonded interactions, force fieldsDownload
45Practical aspects of molecular simulationsDownload
46Numerical implementation of MD; thermostat and barostatDownload
47MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectoriesDownload
48MD simulations - analysis of simulation trajectories (continued), case studies IDownload
49MD simulations - case studies II Download
50MD simulations - case studies IIIDownload
51Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensemblesDownload
52Extension of canonical ensemble Monte Carlo to other ensembles (continued)Download
53Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integrationDownload
54Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution methodDownload
55Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issuesDownload
56Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamicsDownload
57Multiparticle collision dynamics; lattice Boltzmann method; coarse-grainingDownload
58Case studies.Download
59Simulations of chemical reactions using Kinetic Monte Carlo simulationsDownload
60Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks Download

Sl.No Chapter Name English
1Introduction to the courseDownload
Verified
2Molecular basis of energy and entropyDownload
Verified
3Probability and probability distributionsDownload
Verified
4Probability distributions and thermodynamic equilibriumDownload
Verified
5Energy distribution in molecular systemsDownload
Verified
6First and second law of thermodynamicsDownload
Verified
7Reversible and irreversible processes; third law of thermodynamics; legendre transformation; thermodynamic functions for one component systemDownload
Verified
8Thermodynamic functions for multi-component systems; chemical potential; why do we minimize thermodynamic functions?Download
Verified
9Extensive and intensive variables; gibbs duhem relation; euler theorem; maxwell relationsDownload
Verified
10Discrete and continuous probabilities; stirling approximationDownload
Verified
11Binomial distribution approaches Gaussian distribution for large n; definition of drunkard walkDownload
Verified
12Solution of drunkard walk; Lagrange multipliersDownload
Verified
13Energy distribution in molecular system revisited; introduction to thermodynamic ensemblesDownload
Verified
14Canonical ensemble: most probable distribution, partition function Download
Verified
15Definition of temperature; third law of thermodynamicsDownload
Verified
16Canonical ensemble: Helmholtz free energy, averages and fluctuations, specific heat, deriving ideal gas lawDownload
Verified
17Partition function of a dense gas; grand canonical ensemble: partition function, most probable distributionDownload
Verified
18Computing properties in grand canonical ensembleDownload
Verified
19Isothermal isobaric ensembleDownload
Verified
20Summary of thermodynamic ensembles; partition function of an ideal gasDownload
Verified
21Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase ruleDownload
Verified
22Pure component phase diagram; solution thermodynamics: Helmholtz free energy densityDownload
Verified
23Characterizing mixing and phase separation using Helmholtz free energy densityDownload
Verified
24Common tangent construction, definition of binodal, spinodal, and critical pointDownload
Verified
25Osmotic pressure and chemical potentialDownload
Verified
26Lattice model of liquid solutions IDownload
Verified
27Lattice model of liquid solutions IIDownload
Verified
28Lattice model of liquid solutions IIIDownload
Verified
29Critical review of Lattice model, theoretical basis of molecular dynamics simulationDownload
Verified
30Theoretical basis of molecular dynamics simulation.Download
Verified
31Interaction energy and force fieldDownload
Verified
32Liouiville theorem; theoretical basis of Monte Carlo simulationDownload
Verified
33Introduction to Monte Carlo simulation methodDownload
Verified
34Markov chain algorithm, condition for equilibrium and detailed balanceDownload
Verified
35Metropolis algorithm, periodic boundary conditionDownload
Verified
36Numerical implementation of Monte Carlo simulation: python examples IDownload
Verified
37Numerical implementation of Monte Carlo simulation: python examples IIDownload
Verified
38Numerical implementation of Monte Carlo simulation: python examples III Download
Verified
39Numerical implementation of Monte Carlo simulation: python examples IVDownload
Verified
40Numerical implementation of Monte Carlo simulation: python examples VDownload
Verified
41Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scalesDownload
Verified
42Pair potentialsDownload
Verified
43Saving CPU time: short range and long range interactionsDownload
Verified
44Bonded and non-bonded interactions, force fieldsDownload
Verified
45Practical aspects of molecular simulationsDownload
Verified
46Numerical implementation of MD; thermostat and barostatDownload
Verified
47MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectoriesDownload
Verified
48MD simulations - analysis of simulation trajectories (continued), case studies IDownload
Verified
49MD simulations - case studies II Download
Verified
50MD simulations - case studies IIIDownload
Verified
51Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensemblesDownload
Verified
52Extension of canonical ensemble Monte Carlo to other ensembles (continued)Download
Verified
53Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integrationDownload
Verified
54Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution methodDownload
Verified
55Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issuesDownload
Verified
56Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamicsDownload
Verified
57Multiparticle collision dynamics; lattice Boltzmann method; coarse-grainingDownload
Verified
58Case studies.Download
Verified
59Simulations of chemical reactions using Kinetic Monte Carlo simulationsDownload
Verified
60Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks Download
Verified


Sl.No Language Book link
1EnglishDownload
2BengaliNot Available
3GujaratiNot Available
4HindiNot Available
5KannadaNot Available
6MalayalamNot Available
7MarathiNot Available
8TamilNot Available
9TeluguNot Available