TEQIP III National Short Term Courses on

"State-of-the-art Computational Tools in Science and Engineering"
(Module I: July 9 - 13, 2018)
&
"Recent Advances in Materials, Energy and Environmental Engineering"
(Module II: July 16 - 20, 2018)

### State-of-the-art Computational Tools in Science & Engineering

 Applied Numerical Analysis: Solution of linear and non-linear equations, which appear in regression analysis and in the numerical solution of differential equations by the finite difference, orthogonal collocation, and finite element techniques is one of the most important and ubiquitous computational task. Numerical differentiation involves finding the numerical value of the derivative of a function at a given point. Numerical computation of the derivative is useful when the analytical procedure is difficult. Numerical integration (also called quadrature) involves estimating the numerical value of a definite integral. Curve fitting is the general process of constructing a curve (and finding its equation), which can fit a given set of data points in the desirable way. A statistical method of curve fitting is regression analysis. In this module, the methods of solution of these equations, computation of derivative and integral, some curve fitting methods will be discussed with examples. Resource Persons: Prof. Pallab Ghosh,  Prof. Prakash Kotecha Applied Optimization: The lectures on process flow sheet optimization would enable participants to understand how optimization is being executed in professional simulators and how it is being conducted in case such professional solvers are not available. The flow sheet optimization in professional simulators adopts approach based on modular simulators. William’s Otto flow sheet would be considered as a case study to explain the followed methodologies. After this, equation oriented process flow sheet optimization would be presented, which is famous due to the very fact that such optimization does not need high end and expensive professional simulators. Considering a standard example of alkylation process model given by Bracken and McCormick in their conducted research, the lectures would delve deeper into the optimization of the alkylation model using commercial software. The same would be taken up as a tutorial problem in the class room discussion to enable the participants to learn the art of writing simple code to built optimization problems associated to process flow sheet modelling using commercial software. Resource Persons: Prof. Ramgopal Uppaluri,  Prof. Prakash Kotecha Computer Aided Equipment Design: Heat exchangers are widely used for industrial as well as domestic applications. As far as industrial use is concerned, all installations that use engine, heating mechanism of some kind, heavy machinery etc need heat exchangers. Heat exchangers not only optimize the requirement of thermal energy, but also protect the equipment from damage. It is mandatory for chemical and mechanical engineers to learn the design procedure of heat exchangers. Commercial software will be used in the module to teach participants necessary technical knowhow of heat exchanger design. Pressure vessels are very important units in a process plant. ASME code is internationally recognized code that establishes rules of safety governing the design, fabrication, and inspection of boilers and pressure vessels. The chemical and mechanical engineers should have thorough knowledge in its design procedure for effective design, construction and operation of these units. This module will contain basic design procedure coupled with necessary equations which may be framed in commercial software. Resource Persons: Prof. Prabirkumar Saha Computational Fluid Dynamics: In this module, the participants would be introduced to the basics of computational fluid dynamics (CFD) and its application to chemical process industries. A mathematical model and a numerical method are used to analyze the fluid flow. The first stage to perform a CFD simulation is specifying an appropriate mathematical model of the physical case. Besides, choosing an appropriate numerical method is as vital as a mathematical model. The validation of the mathematical model is highly important to generate precise case for solving the problem. The software, in which the analysis is carried out, is one of the key elements in any sustainable product development. Hands on session illustrate how CFD is applied to the design of a particular unit, the optimization of a particular process, or the analysis of a particular phenomenon with good results. Resource Persons: Prof. Anandalakshmi,  Prof. Raghvendra Gupta,  Prof. Rajesh Kumar Upadhyay Molecular Dynamics Simulation: In a molecular dynamics (MD) simulation, three-dimensional (3D) molecular structures of the proteins, nucleic acids, and/or lipids of interest, as well as explicit water and ions are acquired from already available crystallographic or other structures. An empirical energy function, which consists of approximations of covalent interactions in addition to long-range Lennard-Jones and electrostatic terms, is applied. The resulting Newtonian equations of motion are typically integrated by various methods for a suitable time step. Modifications are made to the equations of motion to control temperature and pressure during the simulation. In this module, description, Intermolecular potentials, force-field parameters, general algorithms for dynamics, simulation of bulk water using NAMD, CO2 molecule transport in porous media using public domain GCMC codes and the simulation of crystallization in polymeric systems will be discussed. Resource Persons: Prof. Ashok Kumar Dasmahapatra,  Prof. Anki Reddy Kath,  Prof. Amit Kumar

### Day 3: Tentative Schedule

 Lecture 6: 1 hr Density Functional Theory: Vibrational frequencies, Solid surfaces, Adsorption energies, Rates of chemical processes (Nudged elastic band method) Venue: Tutorial 3: 1.5 hr Setting up DFT calculations on solid surfaces, Adsorption energy of molecules on solid surfaces, Chemical reactions: Locating transition state and reaction pathways Venue:

### Day 4: Tentative Schedule

 Lecture 7: 1 hr Molecular Dynamics (MD): Classical molecular dynamics in microcanonical and canonical ensembles, Ab initio molecular dynamics/Car-Parrinello molecular dynamics (CPMD) Venue: Lecture 8: 1 hr Applications: DFT calculations in catalysis, Reforming reactions Venue:

### Day 5: Tentative Schedule

 Lecture 9: 1 hrs: Reforming reaction of metal catalysts: Binding energy, Reaction pathway, Transition states Venue: Tutorial 4: 2 hr Ab initio molecular dynamics using CP2K and Reforming reaction of metal catalysts: Binding energy, Reaction pathway, Solvation and coverage effects on the binding energies Venue: