Page 161 - Handbook Bachelor Degree of Science Academic Session 20202021

Faculty of Science Handbook, Session 2019/2020

Computational techniques which include Hartree-Fock self-
Part B: Polymer Modifications consistent-field (SCF), post Hatree-Fock technique, density
(i) Polymer Blends (a) Introduction: Polymer-polymer functional theory (DFT), semi-empirical, molecular
solutions, Illustration of combinatorial entropy of mixing, mechanics, Monte Carlo simulations and molecular
Phase diagram for a polymer – polymer mixture, Kinetics of dynamics with application examples.
phase separation, Kinetics of phase separation binodal and
the spinodal for both LCST and UCST two-phase regions, Practical laboratory – Basic programming and practical
Phase separation mechanisms (Nucleation and growth, computational chemistry software.
Spinodal decomposition, Gibbs energy), Flory- Huggins
phase diagram of a symmetric polymer blend – Interaction Assessment Methods:
parameter. Practical: 25%
(b) Blending of two or more polymers to produce new Continuous assessment: 25%
materials, examples & applications. Miscible, partially Final examination: 50%
miscible and immiscible blends. (c) Reactive blends where
chemical interactions can occur. Medium of instruction:
(ii) Chemical Reactions Involving Polymers (a) English
Reactions that can introduce specific functional groups into
the polymer chains (e.g. Through anionic polymerization, References:
Epoxidation etc). (b) Selective comonomers to achieve 1. S. M. Bachrach, Computational Organic Chemistry,
specific properties (e.g. conducting polymers). (c) WILEY, 2007.
Crosslinking reactions (include Vulcanization of NR). (d) 2. K. A. Dill, and S. Bromberg, Molecular Driving Forces:
Degradation reactions. Statistical Thermodynamics in Chemistry & Biology,
(iii) Living Polymerisation - Criteria of Living Garland Science, USA, 2003.
Polymerisation (Well-defined materials; target molar mass; 3. R. Dronskowski. Computational Chemistry of Solid State
block/graft copolymers; end-functional (telechelic) Materials: A Guide for Materials Scientists, Chemists,
polymers; star polymers); Anionic polymerization, Physicists and others, WILEY VCH, 2006.
Nitroxide-mediated polymerisation (NMP)/ TEMPO; Atom 4. G. H. Grant and W. G. Richards, Computational
transfer radical polymerisation (ATRP), Reversible addition Chemistry, Oxford University Press, Oxford, 1995.
fragmentation transfer polymerisation (RAFT), Co- 5. A. Hinchliffe, Molecular Modelling for Beginners, John
ordination methods - Ziegler-Natta (Mechanism and Wiley & Sons Ltd. UK, 2008.
Polymer Tacticity), Metallocene Polymerisation 6. F. Jensen, Introduction to Computational Chemistry,
(Mechanism), Ring-opening Metathesis Polymerisation, WILEY, 1990.
ROMP (Mechanism –Schrock & Grubbs catalyst). 7. W. Koch, and M. C. Holthausen, A Chemist's Guide to
(iv) Dendrimers and hyperbranched polymers - Density Functional Theory, WILEY VCH, 2001.
Dendrimer synthesis (divergent approach & donvergent 8. A. R. Leach, Molecular Modeling Principles and
nd
approach); Dendrimer properties, hyperbranched Applications, 2 ed., Prentice Hall, New Jersey, 2001.
polymers, applications of dendrimers. 9. D. S. Sholl, Density Functional Theory: A Practical
(v) Making green polymers which are biocompatible from Introduction, WILEY. 2009.
renewable/sustainable resources (reducing the impact of 10. D. C. Young, Computational Chemistry: A Practical
environmental pollution). Guide for Applying Techniques to Real World Problems,
John Wiley & Sons, Inc., New York, 2001.
Assessment Methods:
Practical: 30%
Continuous assessment: 20% SIC3016 CATALYSIS
Final examination: 50%
Introduction to catalysis, role and implication of catalyst in
Medium of instruction: a chemical reaction. Concept of catalysis in general in
English which the catalytic function and structure, catalyst design,
synthesis methods, characterisation techniques will be
References: covered.
1. D. Deanin, Polymer Sturcture, Properties and Catalyst performance and causes for catalyst deactivation
Application. Cahners Books, Boston, 1972. will be also introduced.
2. P. J. Flory, Prinsip Kimia Polimer (Terjemahan), Dewan A few examples in the application of catalyst in chemical
Bahasa dan Pustaka, 1991. industrial processes will be briefly included.
3. R. J. Young, and P. A. Lovell, Introduction to Polymers,
rd
3 Ed. Taylor & Francis Group, 2011. Assessment Methods:
4. H. Sperling, Introduction of Physical Polymer Sciences, Continuous assessment: 30%
nd
2 ed., John Wiley & Sons, 1992. Final examination: 70%

Medium of instruction:
SIC3015 COMPUTATIONAL CHEMISTRY English

Introduction to computers – history, elements in computers, References:
operating system, computers in chemistry, internet. Internet 1. G. Ertl, Kozinger, J. H. Dan Weitkamp, Eds Handbook of
based chemistry – introduction to web technologies useful Heterogenous Catalysis, Vol I dan II. Wiley-VCH, 1997.
in chemistry, chemical databases, use of chemical web 2. J. A. van L., P. W. N. M. Moulijn, and R. A. van Santen,
services. Catalysis: An Intergrated Approach to Homogeneous,
Heterogeneous and Industrial Catalysis, (Studies in
Introduction to computational chemistry – history and surface science and catalysis), Elsevier, 1993.
development, techniques, molecular mechanics and
molecular simulations as well as application examples.

Overview of modern computational methods for the
quantum mechanics and molecular mechanics. Description
of molecular electronic structure and simulations.

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