Lightweight, high-performance composite materials, such as fibre-reinforced polymers, are rapidly replacing conventional building materials. Nevertheless, these polymeric materials are often associated with life-threatening fire hazards due to the production of toxic substances in the event of fires. Model development to strengthen our understanding of remains in its early stages, especially for emerging nanocomposite materials. One of the potential approaches to studying flame-retardant mechanisms and pyrolysis chemistry is molecular dynamics (MD) simulation.
MD is a computational method based on statistical mechanics and thermodynamics theory to simulate the interactions and behaviours of various atoms and molecules. MD coupled with the Reactive Force Field (ReaxFF) allows the consideration of disassociation and formation of chemical bonds, which can be used to study the pyrolysis breakdown of a material. ReaxFF provides a more in-depth understanding of the mechanisms of the pyrolysis process because chemical reactions can be observed at the molecular level, which could become potential inputs for computational fluid dynamics (CFD) models to enhance our understanding of the solid and gas decomposition processes in the event of a fire.
You will work with Dr Anthony Chun Yin Yuen, an early career researcher who is currently working as a Lecturer/Centre Manager at the ARC Training Centre of Fire Safety, School of MME, UNSW. Dr. Yuen is expertise in fire modelling approaches with >75 journal and 20 conference publications (with >1,200 citations on Google Scholar), with core research focus on the development of fundamental fire predictive models, and the discovery of novel/sustainable fire-retardant nanocomposite materials. You will gain access to the Fire and Material Science Laboratory located at Room 216C/D for fire material testing, with cutting-edge fire testing equipments including an integrated iCone Calorimeter with Fourier Transform Infrared Spectrometry, Thermalgravimetric Analyser, Vertical and Horizontal Flame Spread Testing Chamber (https://fire.edu.au/facilities/).
You will also work with Professor Guan Heng Yeoh (Centre Director) and his research team, closely working with two experienced PhD students and a number of master/thesis students. You will also be in contact with our industry collaborators under the ARC Training Centre for Fire Safety (i.e. https://fire.edu.au/partnership/)
You will acquire key modelling skills in CFD/MD in this project, and gain experience in working collaboratively and effectively in a research group environment. You will also get involved in industry-driven projects and have the opportunity to present your outcome to our fire safety community. The following are samples of selective outcomes from this research study: - Characterisation of polymer pyrolysis process via Reactive Molecular Dynamics. - Identify combustible volatiles by analysing the decomposition of selective polymers. - Formulate char formation kinetics for the selective polymers. - Perform CFD simulation to study the fire and combustion behaviours in Cone Calorimeter setting.
T. B. Y. Chen, et al., Journal of Analytical and Applied Pyrolysis, Vol. 2020, pp. 104931, 2020. https://doi.org/10.1016/j.jaap.2020.104931
A. C. Y. Yuen, et al., Composites Part B: Engineering, Vol. 182, pp. 107619, 2020. https://doi.org/10.1016/j.compositesb.2019.107619
B. Lin, et al., Nature Scientific Reports, Vol. 11, pp. 1-13, 2021. https://doi.org/10.1038/s41598-021-84083-2