Modules / Lectures
Module NameDownload


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 ensemblePDF unavailable
20Summary of thermodynamic ensembles; partition function of an ideal gasPDF unavailable
21Mixing and phase separation, phase equilibrium of a multiphase multicomponent system, Gibbs phase rulePDF unavailable
22Pure component phase diagram; solution thermodynamics: Helmholtz free energy densityPDF unavailable
23Characterizing mixing and phase separation using Helmholtz free energy densityPDF unavailable
24Common tangent construction, definition of binodal, spinodal, and critical pointPDF unavailable
25Osmotic pressure and chemical potentialPDF unavailable
26Lattice model of liquid solutions IPDF unavailable
27Lattice model of liquid solutions IIPDF unavailable
28Lattice model of liquid solutions IIIPDF unavailable
29Critical review of Lattice model, theoretical basis of molecular dynamics simulationPDF unavailable
30Theoretical basis of molecular dynamics simulation.PDF unavailable
31Interaction energy and force fieldPDF unavailable
32Liouiville theorem; theoretical basis of Monte Carlo simulationPDF unavailable
33Introduction to Monte Carlo simulation methodPDF unavailable
34Markov chain algorithm, condition for equilibrium and detailed balancePDF unavailable
35Metropolis algorithm, periodic boundary conditionPDF unavailable
36Numerical implementation of Monte Carlo simulation: python examples IPDF unavailable
37Numerical implementation of Monte Carlo simulation: python examples IIPDF unavailable
38Numerical implementation of Monte Carlo simulation: python examples III PDF unavailable
39Numerical implementation of Monte Carlo simulation: python examples IVPDF unavailable
40Numerical implementation of Monte Carlo simulation: python examples VPDF unavailable
41Particle simulations: comparison with quantum chemical and continuum simulations; bridging length and time scalesPDF unavailable
42Pair potentialsPDF unavailable
43Saving CPU time: short range and long range interactionsPDF unavailable
44Bonded and non-bonded interactions, force fieldsPDF unavailable
45Practical aspects of molecular simulationsPDF unavailable
46Numerical implementation of MD; thermostat and barostatPDF unavailable
47MD simulations - efficiency and parallelization, sampling and averaging, analysis of simulation trajectoriesPDF unavailable
48MD simulations - analysis of simulation trajectories (continued), case studies IPDF unavailable
49MD simulations - case studies II PDF unavailable
50MD simulations - case studies IIIPDF unavailable
51Free energies and phase behavior; extension of canonical ensemble Monte Carlo to other ensemblesPDF unavailable
52Extension of canonical ensemble Monte Carlo to other ensembles (continued)PDF unavailable
53Monte Carlo in Gibbs ensemble and semi-grand canonical ensemble, thermodynamic integrationPDF unavailable
54Thermodynamic integration (continued); Widom's particle insertion; overlapping distribution methodPDF unavailable
55Multiple histogram method; umbrella sampling; thermodynamic cycle; potential of mean force; pulling simulations; metadynamics; tackling time scale issuesPDF unavailable
56Tackling time scale issues (continued); nonequilibrium molecular dynamics; mesoscale simulations: Langevin dynamics and Brownian dynamics, kinetic Monte Carlo simulations; dissipative particle dynamicsPDF unavailable
57Multiparticle collision dynamics; lattice Boltzmann method; coarse-grainingPDF unavailable
58Case studies.PDF unavailable
59Simulations of chemical reactions using Kinetic Monte Carlo simulationsPDF unavailable
60Reactive force fields; Ab initio molecular dynamics and other advanced methods; molecular simulations in chemical engineering; concluding remarks PDF unavailable


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