The Pawsey Supercomputing Centre


Atomistic simulation of minerals and geochemistry

By david satterthwaite • February 18th, 2015

Knowledge of chemical reactions and physical processes at the atomic level is crucial to solving many problems in the geosciences. For example, biomineralisation of carbonates and phosphates is still far from understood and yet is vital to nature and biomimetic science. In the case of carbonates, these geochemical processes are also relevant to long-term geosequestrationmore…

Adsorption layer structure of gemini surfactant at the air/water interface

By david satterthwaite • February 18th, 2015

Surfactants are applied in almost any modern technology, and they are needed for the modification of the properties of interfaces between water and air. Recently, there have been a number of theoretical and experimental reports on the adsorption of gemini surfactant at the air/water interface. In this study, the interfacial structure and properties will bemore…

A First-Principle Investigation into Combustion Chemistry of Novel Brominated Flame Retardants.

By david satterthwaite • February 18th, 2015

This project deals with providing an atomic-based insight into chemical phenomena pertinent to the environmental transformations and combustion/fire reactions encountered in the life cycle of a group of brominated hydrocarbons; called collectively novel brominated flame retardants (NBFRs).  As thermal treatment and recycling activities represents mainstream strategies for disposal of materials laden with BFRs; it ismore…

Mimicking nature: computational design of better antioxidants

By david satterthwaite • February 18th, 2015

The project will address a major challenge in biochemistry: how to design antioxidants that effectively scavenge harmful free radicals. This will involve the use of state-of-the-art quantum chemistry calculations to determine the molecular mechanisms of natural antioxidants and to design artificial antioxidants with higher efficacy. The research will introduce new concepts and methodologies that buildmore…

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