Proving Simulation on Commercial Polymers
New materials need to be developed at pace to tackle climate change and reach the Net Zero targets set out by governments around the world. Many vital green technologies like hydrogen storage, carbon capture, and renewable energy, require innovative new materials to reach their full potential.
Molydyn is partnering with the University of Sheffield Advanced Manufacturing Research Centre (AMRC) and NEXAM Chemical to showcase the benefits of computational chemistry for materials science. Using an Innovate UK Edge grant, Molydyn will be simulating commercially relevant polymers using their accessible Atlas web simulation platform.
Molecular modelling allows researchers to test novel materials quickly in a virtual environment, screening out candidates that don’t qualify for further study. This saves laboratories time and money by reducing their testing burden, and is a more sustainable method of research as it produces no physical waste.
“We’re really looking forward to creating good commercial case studies for materials modelling, highlighting just how quickly it can give direction for laboratory-based materials research. With Atlas we start to make simulation tools available for all materials scientists,” said Matthew Bone, Molydyn CEO.
The AMRC, part of the High Value Manufacturing (HVM) Catapult network of research centres, will be conducting empirical lab testing from its innovation cluster in Rotherham. The AMRC, using its knowledge of working with composite materials, will be characterising the same set of polymers Molydyn is simulating, to act as a validation data set for current, and future, simulation research. Trialling key material properties like glass transition temperature, viscosity, and coefficient of linear thermal expansion will give Molydyn an extensive range of properties to model.
Gary Foster, a technical lead for composites at the AMRC, said: "The AMRC is constantly searching for novel materials for demanding applications. The Atlas platform, created by Molydyn, will help to accelerate the development of new material formulations. This software package helps to reduce the amount of physical testing by replacing it with computer simulation, thus making it a more sustainable process.
“The AMRC will use its extensive materials characterisation capabilities to contribute to this project by validating the simulated results from the Atlas platform. It is our expectation that this will speed up the process of developing new advanced materials for our industrial partners."
Nexam Chemical is contributing to the project by providing one of its NEXIMID polyimide formulations for testing and simulation. The NEXIMID range is designed to increase the glass transition temperature, and improve chemical and heat resistance, for polymers operating in more demanding applications. Their involvement in this project highlights the importance that computational chemistry is expected to play in the future of innovative polymer materials.
“To get insights into the properties and behaviour of polymeric material based on different monomer content is highly desirable for us to facilitate demanding laboratory work, i.e., synthesis, processing, and characterization,” said Boyd Cushing, Nexam Chemical Business Development UK.“We see this new Atlas web simulation platform as a learning tool to achieve deeper understanding about the structure properties relationship between monomers and polymers.”
