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Aluminium oxide (Al2O3) is a tough and hard ceramic substance with a wide range of applications. It is ground into different grains like sandpaper and used as an abrasive, and also used to make electrical insulators. It is a very important raw material in the production of advanced ceramics such as ceramic capacitors, fibre optics and semiconductors, because it can be fabricated into complex structures with a high level of performance. It is very useful in removing water from gas streams in industrial processes, and it is used as a catalyst in hydrodesulfurization to convert waste hydrogen sulfide gases into elemental sulfur in refineries.
It is also an important ingredient in the manufacture of aluminium-based chemicals such as sulfates and nitrates. It is also used as a support for many industrial catalysts including those used in hydrodesulfurization and some Ziegler-Natta polymerizations. Aluminium oxide is an extremely good refractory, a material that resists abrasion and chemical attack even at high temperatures, and it is used to line furnaces, incinerators, kilns, reactors of various types and crucibles.
In addition, aluminium oxide is used in the production of alumina and as an ingredient in the manufacture of other refractory products such as mullite, corundum and magnesia. It is also found in the chemical industry where it is used as a neutralizing agent to reduce corrosion in acidic solutions such as those produced by electrolytic refining.
Computational models of low-pressure oxidation are commonly studied using molecular dynamics (MD). In these simulations the aluminium surface is first surrounded by an empty vacuum space which is then filled with a nominal density of oxygen gas atoms. The resulting structure is observed to evolve as oxygen and aluminium atoms are added consecutively to the surface to form the oxide layer. The results are then analysed to understand trends in the underlying dynamics and the properties of the resulting oxide and junction structure.
