Odile Rosette Smits

Citation

Thesis Title
Melting temperatures of the noble gases from ab-initio monte carlo simulations

Read article at Massey Research Online:

The noble gases are the least chemically reactive of all the elements and are found in their gaseous state at ambient conditions. The heaviest noble gas, oganesson, is very short lived, and it is not experimentally possible to predict the bulk physical properties of this element. Ms Smits' research focused on obtaining the melting temperature of the heavy noble gases from first-principle methods. By computational procedures, the interaction between the individual atoms was obtained to a high accuracy. Utilising these interactions, Ms Smits performed simulations on systems of a large number of atoms, which allowed her to examine the solid to liquid phase transition. Numerically obtained melting temperatures of krypton, xenon and radon were in close correspondence to the experimental values. Most surprising was the melting temperature of oganesson, which Ms Smits predicted to be a solid at room temperature.

Supervisors
Distinguished Professor Peter Schwerdtfeger
Dr Elke Pahl