Events

Date: 21 October 2026   Time: 15:00 - 16:00     

Location: Graduate Ctr: GC 601 Montagu LT

Title: Bonds That Form, Break and Assemble: Multiscale Modelling for the Digital Design of Sustainable Soft Materials

Abstract: Polymers and soft materials owe their properties to the bonds that hold them together, from permanent and dynamic covalent links in polymer networks to the weak non-covalent interactions that drive self-assembly. This talk presents my research, which combines electronic-structure calculations, atomistic and coarse-grained simulations, and machine learning to design and discover soft matter for sustainability. I will discuss chemically bonded systems, including complex polymer architectures and dynamic bonds for recyclable materials and blend compatibilisation. I will then turn to physically bonded systems such as cell-mimicking lipid nanoparticles and supramolecular gels, showing how close collaboration with experiment makes simulation a predictive design tool.

Profile: Dr Makki's research focuses on the digital discovery and design of soft matter for sustainability, combining computational modeling, high-throughput simulations, and data-driven methodologies to accelerate the development of functional materials. He has developed computational platforms such as PolySMart and GAMMPS, which facilitate and automate polymer modeling and property prediction. These versatile tools can be applied to a broad range of soft-matter systems, enabling the rapid discovery and design of semiconducting polymers, polymer membranes, supramolecular nanomaterials, and dynamic or covalent adaptable polymer networks.

Building on this foundation, Dr Makki's current efforts focus on advancing and implementing new in silico discovery frameworks for sustainable soft materials. These include biodegradable and recyclable polymers that support circular material design, as well as functional systems such as bioelectronic materials and nano-carriers for nanomedicine, aimed at addressing challenges in both environmental sustainability, energy, and human health.

Dr Makki's Google Scholar profile: Link

Dr Makki's institutional page: Link