BCAM Scientific Seminar | Rational Reagent Design in Chemical Engineering: Insights from Multi-Scale Molecular Dynamics

Date: Tue, Nov 12 2024

Hour: 15:00

Location: Maryam Mirzakhani Seminar Room

Speakers: Tuan Nguyen (The University of Queensland)

Register: Zoom Link

Abstract: Through a combination of molecular dynamics (MD) simulations and experimental protocols, we explore the tailored design of reagents to achieve specific functionalities. Applications include bio-inspired conducting peptide nanowires, where de novo-designed peptides assemble into nanofibrils with unique ternary structures. These assemblies, studied through full-atomic and MARTINI coarse-grained simulations, reveal insights into peptide behaviour and conductivity potential. We also examine polymeric micelles for drug delivery systems, where coarse-grained Dissipative Particle Dynamics simulations highlight the benefits of novel polymer architectures over traditional linear copolymers, targeting enhanced drug-loading capacity and sustained release profiles. Additionally, insights from molecular modelling in flotation reagent design underscore the versatility of MD in optimizing reagents for mineral processing. Together, these cases illustrate the power of MD simulations as a predictive tool for engineering reagents with precise, application-specific properties.

Organizers:

MSLMS research group

Confirmed speakers:

Tuan NguyenDr. Tuan Nguyen is a Senior Research Fellow at the School of Chemical Engineering, University of Queensland. He has worked on a diverse range of multidisciplinary research projects, focusing primarily on advancing fundamental knowledge and developing environmentally friendly and sustainable solutions for minerals, oil, and gas processing, as well as environmental pollution management. Over the past five years, his research has closely aligned with the needs of the mineral resource sector, particularly in addressing engineering and environmental challenges associated with the clean energy transition, using both experimental and modelling approaches. 

Dr. Nguyen’s current work emphasizes the secondary prospectivity of mineral residues, rare earth elements (REE), biomining, carbon-locking methods, and innovative technologies aimed at minimizing water-, waste-, and carbon-footprints. His research also covers “green” and sustainable solutions for agriculture, including pesticides, fertilizers, peptides, nanofibers, gas hydrates, and geopolymers as cement alternatives. Additionally, he has expertise in molecular dynamics simulations (GROMACS, LAMMPS, Reactive FF, Coarse-grained Force Fields, Organo- & Mineral-associated simulations, Materials Studio), applied to various aspects of mineral, oil, and gas processing.