Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be ....Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be developed and tested. It is expected that this knowledge will enhance the capacity to control and promote reactions. This is significant for advancement of many technologies, from development of new synthetic pathways and products, to design of lubricants that can withstand extreme strain rates.Read moreRead less
Australian Laureate Fellowships - Grant ID: FL190100080
Funder
Australian Research Council
Funding Amount
$3,432,323.00
Summary
New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Austra ....New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Australian capacity in this area, we will be able to understand, control and utilise their distinctive behaviour in design. Expected outcomes and benefits are multi-dimensional, including breakthrough theory and new capability for high-end technologies such as nanofluidics, robotics and batteries.Read moreRead less
Predicting concentration-gradient-driven liquid transport in 2D membranes. This project aims to achieve a predictive understanding of liquid transport through two-dimensional (2D) membranes driven by concentration gradients by using a combination of novel theory and computation. Membranes made from 2D nanomaterials hold great promise for many applications from desalination to power generation to chemical sensing, but the concentration-gradient-driven transport processes that underlie these appli ....Predicting concentration-gradient-driven liquid transport in 2D membranes. This project aims to achieve a predictive understanding of liquid transport through two-dimensional (2D) membranes driven by concentration gradients by using a combination of novel theory and computation. Membranes made from 2D nanomaterials hold great promise for many applications from desalination to power generation to chemical sensing, but the concentration-gradient-driven transport processes that underlie these applications are not well understood. The expected outcome of this project is an unprecedented quantitative understanding of the parameters that control these transport processes. This will enable predictive optimisation of 2D membranes, which will reduce the time and cost of membrane development for diverse applications.
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Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficul ....Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficult and expensive real world chemical problems by allowing researchers to reliably include solvents in their models. It will have economic benefits for the chemical, mining and materials sectors in Australia, which represent billion-dollar industries.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