National University of Sciences and Technology
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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
  1. Going From Small Molecules to Large Ones
  2. Basic concepts in polymer chemistry.
  3. Polymerization reactions-mechanisms
  4. Kinetics of polymerization reactions
  5. Thermodynamics of polymer systems.
  6. Industrially Important Polymers
  7. Overview of the Literature
  8. The Scope of Quantum Mechanical Calculations for Polymers
  9. Modeling polymers;
  10. Quantum mechanical calculations;
  11. Molecular dynamics methods;
  12. Monte Carlo methods
  13. Molecular Mechanics and Atomistic Simulations
  14. General Principles of Molecular Dynamics
  15. General Principles of the Monte Carlo Method
  16. Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers
  17. Single Chain Studies
  18. Modeling Amorphous Polymers in the Bulk
Text/Ref Books
  1. 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.
  2. 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