Understanding and designing nanomaterials for industry and biomedicine

A team of researchers at RMIT is advancing fundamental understanding of nanomaterials to pave the way for new industrial and biomedical applications.

SDGs

nanomaterials surfaces coatings biomolecules self-assembly biomedical engineering biosensing drug delivery biofouling resistance computational modelling supercomputers

Led by Distinguished Professor Irene Yarovsky, the Materials Modelling and Simulation Group is investigating the performance and properties of natural and manufactured surfaces, nanomaterials, biomolecules, and their interfaces.

The work supports a range of health and wellbeing benefits and improved industrial performance, competitiveness, and sustainability. Working with partners, the research has enabled the design of more effective drug delivery materials and tissue regeneration scaffolds; extra sensitive biosensors for point-of-care diagnostics; and the design of contamination-resistant surfaces.

The Materials Modelling and Simulation Group from left to right: Ben McLean, Nevena Todorova, Alexa Kamboukos, Patrick Charchar, Ben Noble, Irene Yarovsky, Billy Williams-Noonan, Tu Le.

Using supercomputers, the team specialises in modelling and simulating the fundamental relationships between the atomic structure and properties of molecules and materials.

Yarovsky said this allows them to identify opportunities to tailor the properties of different surfaces at the nanoscale to optimise their performance.

The core of what we do is computational modelling of the chemical and physical interactions within and between molecules, their assemblies in solution and solid-state materials, said Yarovsky. This gives us a deeper understanding that help our partners to narrow down all the possibilities and choose the best candidate materials to test.

The benefits of nanomaterials

A nanometer is an extremely small unit of length—a billionth of a meter, while nanomaterials are materials with a thickness or other dimension of 1 to –100 nanometers. There are many different types that are broadly categorised into organic (carbon-based) and inorganic (or metal-containing) nanomaterials. Their unique physical and chemical properties – including high surface area-to-volume ratio, mechanical strength, surface activity and optics – make them suitable for a wide range of technologies across manufacturing; energy production and storage; environmental science and medicine.

The challenge

Medical applications

In medicine, nanomaterials have significant potential to enhance diagnostic capability, drug delivery, and regenerative medicine. For example, metallic gold, organic lipid and peptide-based or hybrid nanoparticles can be used to deliver drug loads more efficiently to receptors in specific parts of the body.

Modelling is needed to complement experiments into nanoparticle function and interactions with biological environment to understand potential responses to their presence in the body. This includes understanding how their intended function (i.e., targeting a receptor or delivery of a drug load) can be affected by environmental factors such as temperature and acidity, and how to optimise their structure for efficiency and safety.

Manufacturing applications

There is also substantial scope to boost Australian manufacturing through industrial applications of nanomaterials. This requires a greater understanding of how the nanoparticles can improve the performance of bulk materials and their surfaces.

For example, the in-field application efficiency of various coatings could be improved by using microbe resistant top-coat structures to reduce or prevent surface contamination.

The research

Using supercomputers to gain insights

Experimentally testing a large variety of nanoparticles is a resource-intensive and time-consuming process. Supercomputers, on the other hand, can study nanomaterial properties much faster and show how synthetic materials and biochemical systems interact at the atomic level.

Yarovsky and team are developing, testing, and applying these modelling methodologies to investigate interaction of nanomaterials with biomolecules such as peptides, proteins, and lipids in biologically relevant fluids.

Yarovsky said the time resolution enabled by physico-chemical modelling the movement of atoms within molecular systems is from femtoseconds (1 fs is equal to 10^-15 s) to hundreds of nanoseconds (1 ns is equal to 10^-9s, one billionth of a second).

This time scale for observation of atomic motion is not yet achievable experimentally but is possible using theoretical computational modelling on high performance supercomputers,” said Yarovsky.

Typical time and length scales accessible today via physico-chemical modelling, illustrated for gold nanomaterials. For more details see Yarovsky et al, Small 2016, 12, No. 18, 2395–2418

Typical time and length scales accessible today via physico-chemical modelling, illustrated for gold nanomaterials. For more details see Small 2016, 12, No. 18, 2395–2418

Our work complements the experimental insights and helps the experimental researchers to understand the chemical design possibilities for (nano)materials with properties needed in specific applications.

Key projects

Computational design of nanomaterials for biomedical applications

Exploring the nanomaterial-biological interface to guide partners in their experimental research to design nanomaterials for biomedical exploitation. Applications include high performance biosensors for infectious and hereditary diseases, drug delivery and tissue engineering.

Our models explained the mode of action for ultrasmall peptide-protected gold nanoclusters – a promising class of bioresponsive material exhibiting pH-sensitive photoluminescence. From ACS Nano 16, 2022, 20129 (DOI: https://doi.org/10.1021/acsnano.2c04335)

Rational design of robust surfaces for industrial applications

Building capacity to engineer environmentally adaptable, multifunctional, and robust hybrid surfaces for industrial coatings (e.g., self-cleaning surfaces, resistant to biofouling and atmospheric contamination).

Yarovsky and team showed that hydration and surface dynamics determine the antifouling capacity of industrial coatings. From Journal of Physical Chemistry (DOI: 10.1021/acs.jpcc.9b08361)

Modulation of protein and lipid membrane structure by electromagnetic fields

Investigating the effects of electromagnetic radiation on protein and cell membrane dynamics.

This research has potential to inform safety standards for mobile phone, Wi-Fi and other communication technologies as well as reveal any potential health benefits of non-ionising radiation, such as wound healing and antimicrobial treatments.

Atomic-scale precision engineering of cell-materials interfaces

Understanding these interfaces to enable efficient nanoparticle drug delivery while limiting unwanted cell interactions via optimisation of the nanomaterial design. This research has the potential to improve the efficiency and safety of newly designed biocompatible nanomaterials and to help realise the full potential of nanomedicine.

Molecular simulation and design of self-assembling biocompatible materials

Atomically resolved modelling of metal-organic coordination networks and supramolecular peptide and lipid-based systems. This work has the potential to help engineer safe and durable materials for applications such as scaffolds for tissue regeneration, antimicrobial surfaces, and drug carriers.

Partnering for impact

Yarovsky notes that her team’s work is focused on finding solutions for the challenges facing industry or research partners.

“The requests for molecular level insights are coming to us directly from industry and our experimental collaborators,” she said.

Partners include a longstanding collaboration with BlueScope Steel on innovative applications of nanomaterials in steel manufacturing and coatings. This work has comprised several ARC and BlueScope funded projects, currently forming part of the ARC Research Hub for Australian Steel Innovation. Yarovsky is leading a research program at the Hub on new product development to help improve the robustness and sustainability of steel manufacturing in Australia.

Yarovsky and team continue to work with Australia’s iconic BlueScope Steel to support the company’s ongoing quest for innovation.

BlueScope Steel benefits from product improvements that can potentially increase its market share and reduce production and maintenance costs.

Yarovsky is also collaborating with world-leading teams in the field of biomaterials and nanomaterials engineering, including that led by Professor Molly Stevens, Institute for Biomedical Engineering, the University of Oxford, UK and the group led by Australian Laureate Professor Frank Caruso at the University of Melbourne.

Research outcomes and impacts

By enhancing understanding of how materials interact at the molecular level, the research provides a theoretical basis for experimental and industry collaborators to tailor and optimise new materials with specific properties for industrial and biomedical use. This includes high performance industrial chemicals and contamination-resistant robust coatings, biosensors with extreme sensitivity for disease diagnostics, environmentally responsive nanoparticles for drug delivery, and scaffolds for tissue engineering.

The biomolecular focus of the research is expected to lead to revolutionary developments in preventing and treating disease in both people and animals.

Yarovsky said their modelling of industrial materials and coatings was also contributing to the sustainability, competitiveness and productivity of the Australian steel industry.

Apart from all the fascinating insights and fun that we have observing molecules moving and interacting, our research is contributing to fundamental science, huge savings on time and resources for experimentation, and design optimisation for new (nano)materials that will significantly benefit our communities, she said.

Funding

The research has been funded from a range of competitive sources, including the Australian Research Council’s Industrial Transformation Research Hubs, Discovery and Linkage Projects, National Health and Medical Research Council’s Centre of Excellence and Ideas Grants, and directly by industry. The projects are completed using competitive supercomputing resource allocation on the National Computational Infrastructure (NCI, www.nci.org.au) of Australia as well as Victorian and RMIT University computational facilities.

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