Molecular Simulations in Chemical Engineering (DVD)
Media Storage Type : DVD-ROM
NPTEL Course Name : Molecular Simulations in Chemical Engineering
NPTEL Subject Matter Expert : Dr. Tamal Banerjee
NPTEL Co-ordinating Institute : IIT Guwahati
NPTEL Lecture Count : 41
Lecture Titles:
Lecture 1 - Shrodinger Wave Equation for one electron system
Lecture 2 - Shrodinger Wave Equation for Polyelectron system
Lecture 3 - Slater Determinant and Basis Set
Lecture 4 - Hatree Fock Theory
Lecture 5 - Semi Empirical and Density Functional Theory
Lecture 6 - Geometry Optimization
Lecture 7 - Gaussian Job and Frequencies
Lecture 8 - Benchmarking of Geometry Optimization
Lecture 9 - Basics of Statistical Mechanics-I
Lecture 10 - Basics of Statistical Mechanics-II
Lecture 11 - Ideal Monoatomic gas and Canonical Ensemble
Lecture 12 - Micro-canonical, Grand-canonical and Isobaric-Isothermal Ensemble
Lecture 13 - Basics of Molecular Dynamics
Lecture 14 - Force Field and Integrating Algorithms
Lecture 15 - Periodic Box and Minimum Image Convention
Lecture 16 - Long Range Forces
Lecture 17 - Non-Bonded Interactions
Lecture 18 - Estimation of Pure component Properties
Lecture 19 - Steps involved in NAMD
Lecture 20 - Input files in NAMD and VMD
Lecture 21 - Introduction to Monte Carlo simulation and Monte Carlo Integration
Lecture 22 - Monte Carlo Integration
Lecture 23 - Random Number Generator
Lecture 24 - Periodic Boundary Conditions (PBC)
Lecture 25 - Equilibrations
Lecture 26 - MC sampling
Lecture 27 - Markov process and its applications-1
Lecture 28 - Markov process and its applications-2
Lecture 29 - Metropolis sampling
Lecture 30 - Principles of detailed balance
Lecture 31 - Simulation strategy
Lecture 32 - NVT ensemble
Lecture 33 - NVE and NPT ensemble
Lecture 34 - GCMC-1
Lecture 35 - GCMC-2
Lecture 36 - GEMC
Lecture 37 - MC simulation of polymers: fundamental
Lecture 38 - Fundamental of polymer physics
Lecture 39 - MC moves for polymer simulations
Lecture 40 - Introduction to rare events
Lecture 41 - Weighted Histogram Analysis Method (WHAM) and Umbrella sampling