Accurate transport theory for nanofluidic separation science. The project will develop and test new methods to predict the distribution of different components of a complex solution flowing through a nanoporous medium. This will lead to new insights into ways of separating or concentrating the components, with applications ranging from lab on a chip devices to desalination.
Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understa ....Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understanding mass and heat flow in superionic conductors using a new molecular simulation technique that the team has recently developed. This technique combines nonequilibrium statistical mechanics and ab initio molecular dynamics simulation. The project will learn how heat is generated and conducted through these materials and how temperature influences these processes, and how heat and mass flow couple together.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE210100256
Funder
Australian Research Council
Funding Amount
$415,283.00
Summary
Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties v ....Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties via computer simulations. Expected outcomes of this project include a new methodology for characterising amorphous materials and an improved understanding of the nature of glass. This should provide significant benefits, such as an increased ability to rationally design amorphous materials with desired properties.Read moreRead less
Molecular design of complex lubricants to reduce friction. We will investigate the molecular level design of friction modifiers for a new generation of industrial lubricants. The goal is to dramatically reduce friction between moving mechanical parts, hence increasing energy efficiency in machines and reducing global greenhouse gas emissions. We will design and test these new friction modifiers by a combination of theoretical and computational methods based in statistical mechanics and nonequili ....Molecular design of complex lubricants to reduce friction. We will investigate the molecular level design of friction modifiers for a new generation of industrial lubricants. The goal is to dramatically reduce friction between moving mechanical parts, hence increasing energy efficiency in machines and reducing global greenhouse gas emissions. We will design and test these new friction modifiers by a combination of theoretical and computational methods based in statistical mechanics and nonequilibrium molecular dynamics and directly compare results with experimental measurements. Our investigations will pave the way to develop new cost-effective friction modifiers without the need for traditional and costly trial and error laboratory based experimentation.Read moreRead less