Page 113 - Handbook Bachelor Degree of Science Academic Session 20212022

Faculty of Science Handbook, Academic Session 2021/2022

SIC3041 COMPUTATIONAL CHEMISTRY
Part B: Properties of Materials
In-depth discussion on various properties of materials. Introduction to computers – history, elements in computers,
Thermal properties: Heat capacity, thermal expansion, operating system, computers in chemistry, internet. Internet
thermal conductivity, thermal stresses. based chemistry – introduction to web technologies useful
Magnetic properties: Concept, diamagnetism and in chemistry, chemical databases, use of chemical web
paramagnetism, ferromagnetism, domain and hysteresis, services.
magnetic anisotropy, magnetic storage and
superconductivity. Introduction to computational chemistry – history and
Optical properties: Light interactions with solids, atomic and development, techniques, molecular mechanics and
electronic interactions, refraction, reflection, absorption, molecular simulations as well as application examples.
transmission, colour, opacity and translucency, application
of optical phenomena. Overview of modern computational methods for the
quantum mechanics and molecular mechanics. Description
Part C: Material Characterization Techniques of molecular electronic structure and simulations.
Introduction to morphological, structural and physical Computational techniques which include Hartree-Fock self-
characterisation of materials. Techniques involved include: consistent-field (SCF), post Hartree-Fock technique,
X-ray diffraction (XRD), density functional theory (DFT), semi-empirical, molecular
Scanning electron microscopy (SEM), mechanics, Monte Carlo simulations and molecular
Thermal analysis (TGA and DSC), dynamics with application examples.
X-ray photoelectron spectroscopy (XPS) and Auger
electron spectroscopy (AES) Practical laboratory – Basic programming and practical
Solid-state NMR spectroscopy computational chemistry software.

Assessment Weightage: Assessment Weightage:
Continuous assessment: 40% Continuous assessment: 50%
Final examination: 60% Final examination: 50%

References: References:
1. W.F. Smith and J. Hasemi. Foundation of Material 1. Frank Jensen. (2017). Introduction to Computational
Science and Engineering, McGraw-Hill, 2011. Chemistry, Wiley Publisher
2. W.D. Callister and D.G. Rethwisch, Material Science 2. Errol G Lewars. (2016). Computational Chemistry:
and Engineering: An Introduction, Wiley, 2014. Introduction to the Theory and Applications of
3. R. Pampuch, An Introduction to Ceramics, Springer, Molecular and Quantum Mechanics , Springer.
2014 3. Peter Blado et al. (2012). Molecular Modelling:
4. J.M.D. Coey, Magentism and magnetic materials, Computational Chemistry Demystified, RSC
Cambridge University Press, 2012. Publishing.
5. R. Rajinder, Electromagnetic, Mechanical, and 4. Hinchliffe, A. (2008). Molecular Modelling for
Transport Properties of Composite Materials, CRC Beginners. John Wiley & Sons Ltd. UK.
Press, 2015. 5. Young, David C. (2001). Computational Chemistry: A
Practical Guide for Applying Techniques to Real World
Problems, John Wiley & Sons, Inc., New York.
SIC3040 CHEMOMETRICS

This course provides practical guide to the common SIC3042 COLLOID CHEMISTRY
chemometric tools that being used to solve data analysis
problems. The topics cover is organized in two largely Introduction to colloidal dispersion and types of colloidal
independent parts: dispersions. Particles in the box and colloid chemistry.
Part I – experimental designs from single factor designs to Brownian motion, surface charge and colloidal stability.
multiple factor designs Particle size and fluid deformation. Viscosity, sedimentation
Part II – pattern recognition techniques include principal and rheology. Definition of surface tension, surface tension
component analysis and hierarchical cluster analysis measurement. Self-assembly colloids: micelles, vesicles,
emulsions and microemulsions. Instrumentations in
Assessment Weightage: colloidal chemistry. Colloidal chemistry, nanoscience and
Continuous assessment: 50% nanotechnology.
Final examination: 50%
Assessment Weightage:
References: Continuous assessment: 50%
1. R.G. Brereton. Chemometrics: Data driven extraction Final examination: 50%
for science, 2nd ed. John Wiley & Sons: UK, 2018.
2. J.N. Miller and J.C. Miller. Statistics and chemometrics References:
for analytical Chemistry, 7th ed. Pearson: UK, 2018. 1. K. L., Mittal, P. Kuma. (Ed.) (2019). Emulsions, Foams,
3. D.C. Montgomery. Design and Analysis of Experiment, and Thin Films. Taylor & Francis Ltd.
9th ed. John Wiley & Sons: US, 2017. 2. H.A., Roque. (2017). Structure and Functional
4. M. Otto. Chemometrics: Statistics and Computer Properties of Colloidal Systems, 1st Edition, CRC
Application in Analytical Chemistry, 3rd ed. Wiley-VCH: Press.
Germany 2017. 3. A., Fernandez-Nieves. (2016). Fluids, Colloids and Soft
5. H. Rushing, A. Karl & J. Wisnowski Design and Materials: An Introduction to Soft Matter Physics. Wiley.
Analysis of Experiments by Douglas Montgomery: A 4. K. S., Birdi. (2015). Handbook of Surface and Colloid
Supplement for Using JMP, SAS Institute: US, 2014. Chemistry. 4th Edition. CRC Press.
5. J., Alexander. (2015). Colloid Chemistry. Andesite
Press
6. A. Fitzgerald (Ed.). (2015). Emulsifiers: Properties,
Functions & Application. Nova Science Publishers Inc.

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