OliviaOlivia completed her undergraduate degree at UCL before becoming a PhD student at Lancaster University. Her research uses ab initio molecular dynamics (AIMD) to investigate the interactions of strontium, caesium and uranium with water, hydroxide and the [0001] reactive surface of brucite, MgOH2.

Over several decades, a build-up of decay products has developed in the nuclear storage ponds at sites in the UK, most notably Sellafield. The radionuclides currently present in the storage ponds are thought to be predominantly 238U and two of its fission products, 90Sr and 137Cs, as well as much smaller amounts of 235U and trace 232U and 236U. Olivia’s project aims to use molecular dynamics to develop a better understanding the interactions of radionuclides with the mineral surface of brucite. This is key to the development of strategies for the continued storage and disposal of nuclear waste.

AIMD is used to calculate the electronic structure at each step of the molecular dynamics generated trajectory. These types of MD simulations are computationally intensive, but give an explicit description of the electron density. It can therefore be used to study the formation and breaking of bonds in addition to other chemical processes. To date Olivia’s work is being performed using the FROG module of the TURBOMOLE quantum chemical simulation package.


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