Carbon capture is essential for achieving net-zero emissions, yet current technologies remain energy-intensive and costly. A new generation of porous materials exhibiting structural flexibility and gating behaviour has emerged as a promising alternative, offering the potential for highly selective carbon dioxide capture with reduced energy requirements. However, the mechanisms governing gating behaviour and the impact of realistic operating conditions, including moisture and mixed-gas environments, remain poorly understood.
This project will use molecular simulation techniques to investigate adsorption, diffusion, and structural transitions in flexible adsorbents. By combining molecular modelling with experimental observations, the project aims to develop a fundamental understanding of how framework flexibility influences carbon dioxide capture performance and guide the design of carbon capture materials and process.
Aim
To understand the molecular mechanisms governing carbon dioxide capture in flexible adsorbents and identify material characteristics that enable low-energy carbon capture.
Objectives
Investigate the adsorption and diffusion of CO2 in flexible porous materials using molecular simulation techniques.
Determine the influence of framework flexibility, and moisture on carbon capture performance under realistic conditions.
Develop molecular-level design guidelines for the next generation of flexible adsorbents for low-energy carbon capture applications.
Significance
Flexible adsorbents represent a fundamentally different approach to carbon capture, where structural transformations can selectively admit or exclude gas molecules. These materials have demonstrated exceptional separation performance, yet the molecular origins of their behaviour remain poorly understood. This project will provide critical insights into the interactions between carbon dioxide, water, and flexible porous frameworks, enabling the rational design of advanced adsorbents for carbon capture. The outcomes will contribute to Australia’s capability in carbon management technologies and support the development of lower-energy pathways for reducing industrial greenhouse gas emissions.
Internship Opportunity
The student may undertake an internship with national or international collaborators working in carbon capture, molecular modelling, porous materials, or computational materials design. Activities may include simulation studies, data analysis, and collaborative development of advanced materials for carbon capture applications.
Ideal Candidate
We are seeking a highly motivated PhD candidate with a background in chemical engineering, chemistry, materials science, physics, or a related discipline. Experience in molecular simulation, computational chemistry, thermodynamics, statistical mechanics, or numerical modelling is desirable. Familiarity with molecular simulation packages such as LAMMPS, GROMACS, RASPA, Materials Studio, or related software would be advantageous. Strong analytical, programming, and problem-solving skills are essential. Applicants must be eligible for admission to a PhD program at Curtin University.
This project is open to International and Domestic applicants.
Scholarship
If you are identified as the preferred candidate for this project, you may be considered for an RTP scholarship.
Enquires and How to Apply
For enquires about this opportunity contact Dr. Chunyan Fan via Chunyan.Fan@curtin.edu.au
To formally apply submit an Expression of Interest to Dr. Chunyan Fan during the Central Scholarship round (July 1st – July 31st 2026)