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CSE-918 Modeling Polymeric Materials
Campus
RCMS
Programs
PG
Session
Fall Semester 2016
Course Title
Modeling Polymeric Materials
Course Code
CSE-918
Credit Hours
3-0
Pre-Requisutes
Computational Chemistry
Course Objectives
Decommention:
One of basic concepts in the computational simulation progresses is the modeling of polymeric systems. Quantum mechanical calculations from first principles are too exhaustive in this case, as length scales of structural properties as well as time scales of dynamic properties are spread over several orders of magnitude. Thus, mesoscale simulation techniques (combining several atoms or monomers to segments and using more simple potentials) are used as well as force field based atomistic classical dynamics for smaller systems.
Objectives:
The objective of this course is to develop computational methods to enable design of polymeric biomaterials with specified bioresponse characteristics. It will also accelerate the discovery of polymeric biomaterials with the goal of bringing regenerative therapies and advanced drug delivery systems. Another important objective will be identifying new synthetic methods to increase the number and chemical diversity and exploration of candidate polymers. Developing computational models for the discovery of new polymeric biomaterials, and computational tools to predict the success of biomaterials in specific medical applications.
Detail Content
Going From Small Molecules to Large Ones
Basic concepts in polymer chemistry.
Polymerization reactions-mechanisms
Kinetics of polymerization reactions
Thermodynamics of polymer systems.
Industrially Important Polymers
Overview of the Literature
The Scope of Quantum Mechanical Calculations for Polymers
Modeling polymers;
Quantum mechanical calculations;
Molecular dynamics methods;
Monte Carlo methods
Molecular Mechanics and Atomistic Simulations
General Principles of Molecular Dynamics
General Principles of the Monte Carlo Method
Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers
Single Chain Studies
Modeling Amorphous Polymers in the Bulk
Text/Ref Books
Computational Methods for Modeling Polymers: An Introduction by Kenny B. Lipkowitz and Donald B. Boyd. Published Online: 5 JAN 2007, Copyright © 1995 by Wiley-VCH, Inc.
Introduction to Polymers, Third Edition by Robert J. Young. June 27, 2011 CRC Group, Taylor and Francis Group.
Time Schedule
Faculty/Resource Person
Assistant Professor - Dr Fouzia Malik