Group Members | Page Research Group

Gareth Elliot (Undergraduate Research Student)

Tue, 10 Feb 2015 20:49:24 +1100

Simone Waite

Tue, 10 Feb 2015 20:49:22 +1100

Honours Project: “NO2 Adsorption in Deep Eutectic Solvents”

Tilly Eveleens

Tue, 10 Feb 2015 20:48:44 +1100

PhD Project: “Heterogeneous Catalytic Processes for Carbon Nanotube Growth Control”

Tajwar Dar

Tue, 10 Feb 2015 20:48:44 +1100

PhD Project: “Thermal Studies of Chlorothiophenols”

Izaac Mitchell

Tue, 10 Feb 2015 20:46:17 +1100

PhD Project: “Algorithms for Extended Timescale Molecular Simulations”

Molecular Dynamics (MD) simulations are one of the most widely utilised methods used to calculate the motion of atoms in chemical systems, however, they suffer the limitation of requiring long simulation times which is exacerbated by rare events. These rare events are usually high energy transitions from one equilibrium state to another that simply take too long a simulation time for MD to reach reasonably. Kinetic Monte Carlo (KMC) simulations are a method capable of overcoming these rare events, however, it itself requires a “move table” consisting of the properties of all the transitions states around a particular equilibrium state to its surrounding equilibrium states. Ideally, this move table should be determined “on-the-fly” during the calculation. My PhD research focuses on developing algorithm for developing “on-the-fly” KMC algorithms, where the move table is constructed using exhaustive potential energy surface search methods.

Ben Mclean (Graduate Student)

Tue, 10 Feb 2015 20:41:25 +1100

PhD Project: “Hofmeister Effects in Ionic Liquids”

My current research aims at examining Hofmeister effects in ionic liquids (ILs) using a combination of Amplitude Modulated-Atomic Force Microscopy (AM-AFM) and molecular dynamics (MD) simulations to investigate the nanostructure of ILs at the solid-liquid interface.

Proposed first in 1888, the Hofmeister series is a qualitative ordering of ions based on their propensity to salt-out proteins from aqueous solution. The Hofmeister effect is ubiquitous in science and is unable to be explained using current theories without conflict. This work overall aims to provide vital clues in solving this over 100-year old mystery.

AM-AFM allows IL interfacial nanostructure to be probed with atomic resolution. Using this technique, the Hofmeister effect on the interfacial morphology of ILs can be investigated. Adsorption and kinetic effects for a variety of ILs and surfaces are aimed to be observed in situ using applied electric fields to manipulate the ions of the IL and added salt at the interface.

Krishna Ghose

Tue, 10 Feb 2015 20:41:19 +1100

PhD Project: “Modelling Redox Oxides for new Solar Thermal Energy Storage”

Ryan Stefanovic

Tue, 10 Feb 2015 20:41:19 +1100

PhD Project: "Bulk & Interfacial Structure in New Classes of Ionic Liquids”

My PhD research focuses on molecular simulations of the interfacial structure of various Ionic Liquids (ILs) on solid surfaces using density functional theory and density functional tight binding. ILs are pure salts that are liquid below 100^◦C (although ILs of interest have melting points below room temperature). Due to their ionic nature and interesting interfacial structure, ILs have possible future applications in electrochemistry, in particular as lubricants between electrical contacts. Combining these modelled systems with data retrieved using Atomic Force Microscopy (AFM) has enabled a better understanding of the structuring of ILs at a molecular level, as AFM is only able to determine general lateral structure of a surface, not the particular components that order at the surface.

Recent work has been into the relatively new class of solvents, called Deep Eutectic Solvents (DESs). DESs are mixtures composed of two or more components that, in specific ratios, exhibit a significant drop in the melting temperature of the mixture. This phenomenon is most significantly observed in quaternary ammonium salts, in particular the Choline Chloride (ChCl) – Urea system, the focus of my work. Choline Chloride and Urea have melting points of 302^◦C and 133^◦C respectively. However, 1:2 molar ratio of Choline Chloride and Urea has a melting point of 12^◦C. Due to their ionic nature and reduced melting temperature, DESs have properties similar to that of ILs. Unlike ILs however, DESs are composed of cheap, organic constituents which are environmentally friendly and bio-degradable, an important quality for any large scale chemical. Whilst it is believed that this reduced melting temperature is the product of a disruption of the lattice structure, in particular the hydrogen bonding networks formed between Urea-Urea and ChCl-ChCl, very little computational work has been performed in this area. My work has focused on applying DFTB to these systems, to determine how the bulk structure of this eutectic mixture forms allowing for the reduced melting temperature. Further work will be undertaken at a variety of interfaces, including HOPG to determine how, if at all, the overall structure is affected.

Dr Alister Page (Group Leader)

Tue, 10 Feb 2015 20:39:25 +1100

The Computational Materials Chemistry group is led by Dr Alister Page.

After receiving undergraduate and PhD qualifications from The University of Newcastle in 2008, Alister Page held postdoctoral positions at The University of Newcastle (Australia) and Kyoto University (Japan), and held a Fukui Fellowship at the Fukui Institute for Fundamental Chemistry (Kyoto University) between 2009 and 2012, where he collaborated with Prof. Keiji Morokuma. In 2012 he returned to Australia with a University Fellowship at The University of Newcastle in the Discipline of Chemical Engineering. He is currently a lecturer in the Discipline of Chemistry.

His research focuses on the investigation of the dynamics, structure and properties of materials, using non-equilibrium molecular dynamics and quantum chemical methods. His interest in carbon nanostructures began in 2009, and his initial research activities in this area focused on understanding how carbon nanotubes form. He subsequently broadened this focus to include graphene formation on transition metal catalysts, understanding the principles governing functional carbon nanostructures such as graphene oxide and functionalised fullerenes, ionic liquids and ionic liquid - solid interfaces.

Dr Supriya Saha (Postdoctoral Fellow)

Tue, 10 Feb 2015 20:38:56 +1100

I am Supriya Saha, originally from India and did my Ph. D. in Visva-Bharati University, Santiniketan, India in the field of Computational Material Science.

During my Ph.D, I worked on the electronic structure of semiconductor nanoparticles of different forms such as nanowire, nanotubes, QDs etc. In this particular project we have developed a complete set of self-consistent charge density-functionaltight-binding (SCC-DFTB) parameters for zinc-chalcogenides (Zn X ; X = O, S, Se and Te) and their interaction with C, N, and H. By using this parameter set we have explored the role of size, shape and surface passivated groups in tuning the electronic energy levels of ZnO and ZnO/ZnS core/shell quantum dots (QDs) to develop the novel nanostructures with desired properties and specific applications. We have also studied the electronic structure of ZnO/ZnS core/shell NW as a function of core diameter and shell thicknesses and its interaction with Anthraquinone dye molecule to understand the suitability of this nanocomposite system in solar cell. The electronic structure for interaction of different nucleotide bases with different ZnO nanoparticles has also been explored to understand about the site specificity of the nucleobases with different ZnO nanoparticles.