Elastomers (e.g., natural rubber) are a very versatile class of material. Their diversity of technological application is made possible because their properties may be tuned through manipulation of their constituent building blocks at multiple length-scales, eg, from the chemical groups within individual monomers, to the molecular architecture of the polymer chains, to the overall morphology on the mesoscale, as well as through compounding with other materials.
An important use of elastomers is in seals for mechanical components. Ideally, such seals should act as impermeable barriers to gases and liquids in order to avoid contamination and damage to equipment (e.g., via corrosion). In industry, seal failure is usually bad news and may, for example, result in having to shut down the operation of a facility, which can be extremely costly. Understanding and predicting the failure of elastomer seals, therefore, is a matter of great importance to industry.
The question at the centre of this project relates to the permeation of molecules (such as CO2 and H2O) through elastomer seals. The inherent multi-scale nature of the problem will necessitate the consideration of a variety of physical phenomena that may be relevant, and corresponding simulation methods that will span the whole spectrum of length- and time-scales.
The goal is to take steps towards developing a model in order to better understand, and hence predict, the structure, porosity and transport of molecular species through elastomer seals with a view to elucidating general design principles that will inform the development of higher performance materials. Key objectives could include, but are not limited to:
- Developing representative models for the molecular structure of the elastomer;
- Understanding the interaction of small molecules with the elastomer;
- Understanding and predicting transport rates of small molecules through the elastomer;
- Determining structure-property trends the transport of small molecules through the elastomer.
The industrial partner on this project is Baker Hughes (www.bakerhughes.com). Baker Hughes is one of the world’s largest companies for providing the oil and gas industry with expertise and equipment for oilfield services, and an annual turnover of $20B.
While the theoretical and simulation tools that will be developed will be generally applicable, the project will focus on a particular polymer, and on the transport of CO2 and H2O through it.