Molecular modelling simulations refer to the theoretical and computational
methods used to simulate the behaviour of atoms and molecules. This method is
used in several disciplines including; pharmaceuticals, Material sciences, and
biology.
EXERGY ANALYSIS
Exergy analysis is based on the second law of thermodynamic equations. It
is an effective tool that allows identifying the sites of inefficiencies in
the chemical process, and from which one can examine the possibilities of
improving the energetic efficiency of the process.
Mrayed, S. and Sheikholeslami, R. , Determination of Solubility Product
for Calcium Carbonate Polymorphs Using Molecular Modeling Approach CHEMECA
2004, 27th – 29th September 2004, Sydney, Australia.
Mrayed, S. and Sheikholeslami, R., FORMATION AND STABILITY OF CALCIUM
SULFATE FOULANT Chemeca 2005, 25th – 28th September, (2005), Brisbane,
Australia.
Mrayed, S, Zeng, Q., and Yu, A. (2006). Interfacial interactions in
clay-based nylon 6 nanocomposites: A density functional theory study. ARCNN,
July 2006, UNSW, Sydney, Australia.