Page 241 - handbook 20152016

Faculty of Science Handbook, Session 2015/2016

Introduction to computational chemistry – history and References:
development, techniques, molecular mechanics and 1. G. Ertl, Kozinger, J. H. Dan Weitkamp, Eds Handbook of
molecular simulations as well as application examples. Heterogenous Catalysis, Vol I dan II. Wiley-VCH, 1997.
2. J. A. van L., P. W. N. M. Moulijn, and R. A. van Santen,
Overview of modern computational methods for the Catalysis: An Intergrated Approach to Homogeneous,
quantum mechanics and molecular mechanics. Description Heterogeneous and Industrial Catalysis, (Studies in
of molecular electronic structure and simulations. surface science and catalysis), Elsevier, 1993.
Computational techniques which include Hartree-Fock self-
consistent-field (SCF), post Hatree-Fock technique, density
functional theory (DFT), semi-empirical, molecular SIC3017 COMPOSITE MATERIALS
mechanics, Monte Carlo simulations and molecular
dynamics with application examples. Theory of composites
Introduction, origin of reinforcement, properties comparison
Practical laboratory – Basic programming and practical between reinforced and unreinforced materials.
computational chemistry software.
Mechanical properties of composites
Assessment Methods: Cox shear-lag analysis, prediction of longitudinal Young’s
Practical: 25% modulus of aligned fibre composites, computation of
Continuous assessment: 25% Young’s modulus of composite with complex fibre, high
Final examination: 50% extension mechanical properties, Kelly-Tyson model,
computation of fracture strength.
Medium of instruction:
English Formation process for composite structure
Injection moulding, extrusion, compression moulding,
Soft skills: pultrusion, etc. Machine structure, operating principle,
CT1-3 products, etc.

References: Assessment Methods:
1. S. M. Bachrach, Computational Organic Chemistry, Continuous assessment: 40%
WILEY, 2007. Final examination: 60%
2. K. A. Dill, and S. Bromberg, Molecular Driving Forces:
Statistical Thermodynamics in Chemistry & Biology, Medium of instruction:
Garland Science, USA, 2003. English
3. R. Dronskowski. Computational Chemistry of Solid State
Materials: A Guide for Materials Scientists, Chemists, Soft skills:
Physicists and others, WILEY VCH, 2006. CT1-3
4. G. H. Grant and W. G. Richards, Computational
Chemistry, Oxford University Press, Oxford, 1995. References:
5. A. Hinchliffe, Molecular Modelling for Beginners, John 1. L. E. Nielsen, Mechanical Properties of Polymers and
Wiley & Sons Ltd. UK, 2008. Composites, Marcel Dekker, New York, 1993.
6. F. Jensen, Introduction to Computational Chemistry, 2. D. Hull, An Introduction to Composite Materials, Cambridge
WILEY, 1990. University Press, Cambridge, 1981.
7. W. Koch, and M. C. Holthausen, A Chemist's Guide to 3. B. Harris, Engineering Composite Materials, The Institute of
Density Functional Theory, WILEY VCH, 2001. Metals, London, 1986.
rd
8. A. R. Leach, Molecular Modeling Principles and 4. R. J. Crawford, Plastics Engineering, 3 ed., Butterworth-
nd
Applications, 2 ed., Prentice Hall, New Jersey, 2001. Heinemann, 1998.
9. D. S. Sholl, Density Functional Theory: A Practical
Introduction, WILEY. 2009.
10. D. C. Young, Computational Chemistry: A Practical SIC3018 SPECIAL TOPICS IN CHEMISTRY
Guide for Applying Techniques to Real World Problems,
John Wiley & Sons, Inc., New York, 2001. Introduction to recent research areas, literature survey,
synthesis of various types of donor ligands, synthesis of
metal complexes, introduction to macromolecules,
SIC3016 CATALYSIS introduction to co-crystals, crystal engineering

Introduction to catalysis, role and implication of catalyst in a Chemical characterization techniques: physical and
chemical reaction. Concept of catalysis in general in which chemical methods.
the catalytic function and structure, catalyst design, Elemental composition by CHNS elemental analysis
synthesis methods, characterisation techniques will be Elemental composition by AAS and UV-Vis
covered. Characterization by FT-IR spectroscopy
Catalyst performance and causes for catalyst deactivation Characterization by FT-NMR spectrometry
will be also introduced. Characterization by Thermal analysis
A few examples in the application of catalyst in chemical Characterization by magnetic susceptibility measurement
industrial processes will be briefly included. Characterization by X-ray diffraction

Assessment Methods: Assessment Methods:
Continuous assessment: 30% Continuous assessment: 30%
Final examination: 70% Final examination: 70%

Medium of instruction: Medium of instruction:
English English

Soft skills: Soft skills:
CT1-3 CT1-3

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