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We employ and develop methods to explore the thermodynamical properties of atomic and molecular systems. In order to study the associated high-dimensional phase space we employ and develop methods like parallel-tempering Monte Carlo and interface pinning molecular dynamics. In order to study the energetics highly accurate hierarchical wave-function approaches are used.
We study solid-liquid and solid-solid phase transitions from small atomic and molecular clusters to infinite (solid) systems by Monte Carlo simulations under ambient and extreme conditions including high pressures and magnetic fields. A further focus is on highly accurate calculations of cohesive energies of solids via many-body expansions and via lattice sums. Critical phenomena in non-equilibrium and quantum phase transitions are explored in systems of ultra-cold atoms. Further topics include polariton condensates, quantum dots and Josephson junction networks.
We seek to understand the forces that that bind protons and neutrons in order to understand the structure of everyday matter. In particular we seek to characterise the vacuum of quantum chromodynamics (QCD) and engage in nonperturbative quantum electrodynamics.
We are using powerful mathematical techniques to investigate problems in physics, biophysics and interdisciplinary areas. The main focus is on theoretical particle physics, particularly the quark structure of matter and the properties of neutrinos.
Our research in molecular biophysics combines state-of-the-art biophysical approaches to study biomolecular structure, dynamics and interactions. Research interests include polysaccharides, proteins, and nucleic acids, and stretches from single molecule work using AFM and optical tweezers, to investigating the properties of macromolecular assemblies.
We focus on solitons, vortices and breather and q-breather excitations in quantum gases, liquids and lattices, and on the dynamics of interacting waves in disordered media. The work is applied to ultra-cold atoms, nonlinear optics, polariton condensates, and Josephson junction networks.
Quantum mechanics is relevant to all physical processes at a fundamental level. We study the theory of quantum many-body systems and consider realisations of quantum heat engines, quantum entanglement and Schrodinger-cat states with ultra-cold atoms or in electronic devices.
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One way to fabricate functional materials from nanoparticles is to print droplets of the nanoparticles onto a substrate like paper or glass. The nanoparticles are assembled into patterned shapes as the liquid in the droplet evaporates. This project, led by are investigating how to modify the surface chemistry of the nanoparticles to control the shapes of the materials that form.
The quantum-mechanical wave function – containing essential information about the system under study – can be expanded in a space of functions called the Hilbert space. In order to explore this space, walkers are created and can then spawn off-springs and die according to rules dictated by the system under study. This so-called Full-Configuration Interaction Quantum Monte Carlo (FCIQMC) approach allows to explore larger Hilbert space as with the more traditional deterministic methods.
In an international collaboration with the method's developer, Prof Ali Alavi from the Max-Planck Institute in Stuttgart (Germany) Professor Joachim Brand and Dr Elke Pahl are exploring the possibility to extend the FCIQMC method from fermionic to bosonic systems to study bosonic quantum phase transitions.
In the atmospheres of certain stellar objects such as rotating white dwarfs and neutron stars, extreme magnetic fields exist that cannot be generated on Earth. Knowledge about chemistry and physics under such conditions is indispensable for understanding astronomical observations. Dr Elke Pahl and Prof Peter Schwerdtfeger as well as post-doctoral fellow and PhD students of the Centre of Theoretical Chemistry and Physics joined European scientists at the Centre for Advanced Study at the Norwegian Academy of Science and Letters in 2017/18 to work towards understanding how the chemistry we know on Earth changes under extreme conditions. Exciting new research ideas resulted - one example is a new highly collaborative research project on the study of melting processes in high magnetic fields.
Massey scientists in natural, mathematical sciences and engineering have developed what is thought to be the first-ever ‘smart’ cell density sensing tool. The SMODTM (Smart Measuring Optical Device) was launched by Lifeonics in 2015 and since then has signed a number of international distributors,.
Super heavy elements with an atomic number between 113 [Nihonium] and 118 [Oganesson] have only very recently been added to the periodic table and given names. Exploring and extending the periodic table of elements towards the super-heavy region, with atomic numbers larger than 103 is driven by the desire to test the very limits of the existence of matter.
Distinguished Professor Peter Schwerdtfeger and Professor Elke Pahl are principal investigators on this project, which received $910,000 in the 2017 Marsden funding round, to explore these most heaviest of elements in the periodic table.
Porous materials have fascinated humankind since the Greeks discovered zeolites: stones that could give off water. Of late, a new class of porous crystals has been discovered. Known as metal-organic frameworks, they have beautiful architectures that can be tuned at the molecular dimension.
The structures and applications of these materials is only limited by the imagination. Can they be used to sequester CO2 directly from air? Is the targeted delivery of bioactive payloads in the human body possible? Discoveries made at Massey University have contributed strongly to the global surge of interest in these metal-organic frameworks. These include new ways of making catalysts, frameworks that are built up using a set of different building blocks, and those that display unique and interesting structural and functional properties.
Ongoing projects tracking emulsions are working at the edges (surfaces and interfaces) that control the properties of materials like paints, sunscreens, lubricants and dairy foods. Paint, skin cream and sauces are all non-equilibrium, liquid-based systems, called emulsions. They consist of micrometre-sized oil droplets in water that separate over time. Controlling the drop stability is critical. We have used nanoparticles to fuse together drops of different liquids into multi-compartment drops for delivering active ingredients.
The Centre has some of the best theoretical and computational chemists and physicists in Australasia, studying complex systems, Bose-Einstein condensation, quantum chromodynamics, electronic structure theory and mathematical chemistry and physics.