Molecular simulations and supercomputing lead to a breakthrough in energy-saving biomaterials

ORNL researchers used molecular dynamics simulations, exascale computing, laboratory testing and analysis to accelerate the development of an energy-saving method for producing nanocellulose fibres. This strong, lightweight material is ideal for 3D printing sustainable living spaces, vehicles and clean energy components.

The researchers used a solution of sodium hydroxide and urea in water to make the fibrillation process more efficient. Fibrillation is the process by which cellulose is broken down into nanofibrils, a traditionally energy-intensive process. The new method can reduce production costs, making the production of nanocellulose more attractive for use in industry. According to the researchers, electricity costs could be reduced by up to 777 kilowatt hours per tonne of nanofibrils, which is equivalent to the monthly electricity consumption of a household.

“These simulations, looking at every single atom and the forces between them, provide detailed insight into not just whether a process works, but exactly why it works,” said project lead Jeremy Smith, director of the CMB and a UT-ORNL Governor’s Chair.

The simulations carried out on the Frontier exascale computing system enabled the scientists to understand the interactions between solvents and cellulose at an atomic level. This allowed them to identify the best solution for pre-treatment, which significantly reduced energy requirements compared to using water alone.

“We targeted the separation and drying process since it is the most energy-intense stage in creating nanocellulosic fiber,” said Monojoy Goswami of ORNL’s Carbon and Composites group. “Using these molecular dynamics simulations and our high-performance computing at Frontier, we were able to accomplish quickly what might have taken us years in trial-and-error experiments.”

The nanocellulose fibres obtained had similar mechanical properties to conventionally produced fibres, but showed more efficient and environmentally friendly production.

“When we combine our computational, materials science and manufacturing expertise and nanoscience tools at ORNL with the knowledge of forestry products at the University of Maine, we can take some of the guessing game out of science and develop more targeted solutions for experimentation,” said Soydan Ozcan, lead for the Sustainable Manufacturing Technologies group at ORNL.

The project is supported by the DOE Office of Energy Efficiency and Renewable Energy and aims to develop sustainable biomaterial-based solutions for industrial manufacturing.