Roar Articles

HPC-Powered Computer Simulations May Place Safer, Less Expensive Vehicles on the Fast Track

Research conducted by:

Adri van Duin, professor of mechanical and chemical engineering, Małgorzata Kowalik, researcher in Penn State’s Department of Mechanical Engineering


engineering HPC Materials

Research Summary:

Data science may lead to a new way to create carbon fibers – and that could lead to cars that are safer and, yet, less expensive to make. A team of researchers, using a mix of computer simulations and laboratory experiments, found that adding small amounts of the 2D graphene to the production process both reduces the production cost and strengthens the fibers. While carbon fiber sells for about $15 per pound today, the team hopes that by making changes to the complex process that produces the fibers, they may be able to reduce that to $5 per pound.

How Roar played a role in this research:

The team ran modeling simulations on Roar as well as XSEDE supercomputer resources

Publication Details

Article Title:

Graphene reinforced carbon fibers

Published In:

Science Advances


The superlative strength-to-weight ratio of carbon fibers (CFs) can substantially reduce vehicle weight and improve energy efficiency. However, most CFs are derived from costly polyacrylonitrile (PAN), which limits their widespread adoption in the automotive industry. Extensive efforts to produce CFs from low cost, alternative precursor materials have failed to yield a commercially viable product. Here, we revisit PAN to study its conversion chemistry and microstructure evolution, which might provide clues for the design of low-cost CFs. We demonstrate that a small amount of graphene can minimize porosity/defects and reinforce PAN-based CFs. Our experimental results show that 0.075 weight % graphene-reinforced PAN/graphene composite CFs exhibits 225% increase in strength and 184% enhancement in Young’s modulus compared to PAN CFs. Atomistic ReaxFF and large-scale molecular dynamics simulations jointly elucidate the ability of graphene to modify the microstructure by promoting favorable edge chemistry and polymer chain alignment.

View article on publisher's website

Related Articles