Stability of nanoscale structures at the surface of metallic glasses. This project aims to develop advanced electrodes and catalysts for batteries and hydrogen generation. These technologies are crucial components in the efficient use of alternative energy supplies. The outcome of this project will be an accurate computer modelling tool for predicting nanoporous structures of metallic glass generated by de-alloying, and for establishing the role of various factors in determining the stability of ....Stability of nanoscale structures at the surface of metallic glasses. This project aims to develop advanced electrodes and catalysts for batteries and hydrogen generation. These technologies are crucial components in the efficient use of alternative energy supplies. The outcome of this project will be an accurate computer modelling tool for predicting nanoporous structures of metallic glass generated by de-alloying, and for establishing the role of various factors in determining the stability of metallic glass nanostructures. This work will include fundamental insights into glass surfaces and dissolution.Read moreRead less
Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simpl ....Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simple closed form distributions. This project will determine properties, symmetries and extrema of NESS using concepts and theorems developed for studying transient nonequilibrium states, and will also determine if approximate, physically relevant forms of the phase space distributions can be developed.Read moreRead less
Computational studies of melting and the solvation properties of ionic liquids. Ionic liquids are used in industry as green solvents and electrolytes, although there is not yet sufficient knowledge on the science of ionic liquids to enable optimal solvents to be readily designed. This project uses state of the art techniques in computational chemistry to solve practical problems related to the characteristics of ionic liquids.
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.
Soft Modes, Amorphous Defects and the Mechanical Properties of Metallic Glasses. Accounting for the material properties of glassy solids in terms of the atomic configurations and processes remains a profound challenge, largely due to the complexity and heterogeneity of amorphous structure. This project uses computer simulations to explore the proposition that localised soft vibrational modes in metallic glasses play a role analogous to that of crystal defects and can provide a valuable microscop ....Soft Modes, Amorphous Defects and the Mechanical Properties of Metallic Glasses. Accounting for the material properties of glassy solids in terms of the atomic configurations and processes remains a profound challenge, largely due to the complexity and heterogeneity of amorphous structure. This project uses computer simulations to explore the proposition that localised soft vibrational modes in metallic glasses play a role analogous to that of crystal defects and can provide a valuable microscopic account of the material properties and their dependence on composition and preparation. This research will lead to a significant improvement in our capacity to tune the properties of amorphous alloys by fabrication methods.Read moreRead less
Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended ....Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended structures that could revolutionise technology remains a challenge. The expected outcome is a robust strategy for making monolayer films of rods aligned perpendicular to a variety of interfaces for the fabrication of solar cells, microfiltration membranes and biosensors.Read moreRead less
Kinetics of Fast Crystal Growth in Inorganic Alloys and Molecular Liquids. The aim of this project is to identify the physical origins of fast crystal growth in three important classes of materials: metallic alloys, chalcogenide alloys and organic molecules. Fast crystal growth is crucial to the development of solid state memory based on phase change. In metallic glasses and many pharmaceuticals, fast growth is a problem, destabilising the desired glassy state. The anticipated outcomes of the pr ....Kinetics of Fast Crystal Growth in Inorganic Alloys and Molecular Liquids. The aim of this project is to identify the physical origins of fast crystal growth in three important classes of materials: metallic alloys, chalcogenide alloys and organic molecules. Fast crystal growth is crucial to the development of solid state memory based on phase change. In metallic glasses and many pharmaceuticals, fast growth is a problem, destabilising the desired glassy state. The anticipated outcomes of the project will include the capability to chemically manipulate the crystal growth rate to design new functional phase changes devices, to identify new types of glass forming materials and to replace the 80-year-old theory of crystal growth with one that accurately reflects the microscopic mechanisms of ordering at the growing interface.Read moreRead less
Dissipation and relaxation in statistical mechanics. This project studies the mathematical conditions for relaxation either to equilibrium or to steady states, which is important in predicting behaviour in diverse fields including climate modelling, materials science, nanotechnology and biology. Early career researchers will be involved in the project, gaining valuable skills in theory and simulation.
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