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Chemical Engineering
Molecular Simulations in Chemical Engineering (Web)
Syllabus
Co-ordinated by :
IIT Guwahati
Available from :
2012-06-29
Lec :
1
Modules / Lectures
Ab-initio Methods
Shrodinger Wave Equation for one electron system
Shrodinger Wave Equation for Polyelectron system
Slater Determinant and Basis Set
Hatree Fock Theory
Semi Empirical and Density Functional Theory
Geometry Optimization
Gaussian Job and Frequencies
Benchmarking of Geometry Optimization
Statistical Mechanics
Basics of Statistical Mechanics-I
Basics of Statistical Mechanics-II
Ideal Monoatomic gas and Canonical Ensemble
Micro-canonical, Grand-canonical and Isobaric-Isothermal Ensemble
Molecular Dynamics Strategy
Basics of Molecular Dynamics
Force Field and Integrating Algorithms
Periodic Box and Minimum Image Convention
Long Range Forces
Non-Bonded Interactions
Estimation of Pure component Properties
A Case Study using Molecular Dynamics with NAMD
Steps involved in NAMD
Input files in NAMD and VMD
Introduction to Monte Carlo Methods (Basic Concepts)
Introduction to Monte Carlo simulation and Monte Carlo Integration
Monte Carlo Integration
Random Number Generator
Periodic Boundary Conditions (PBC)
Equilibrations
Sampling and Metropolis Monte Carlo
MC sampling
Markov process and its applications - 1
Markov process and its applications - 2
Metropolis sampling
Principles of detailed balance
MC Simulation in various ensembles
Simulation strategy
NVT ensemble
NVE and NPT ensemble
GCMC - 1
GCMC - 2
GEMC
MC Simulation in Polymers
MC simulation of polymers: fundamental
Fundamental of polymer physics
MC moves for polymer simulations
Simulation of Rare Events
Introduction to rare events
Weighted Histogram Analysis Method (WHAM) and Umbrella sampling
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