Session: 17-01-01: Research Posters

Paper Number: 145615

145615 - From Buckyball C60 to Amorphous Carbon Structure Through Atomistic Modeling 

The Fullerene C60, also known as the buckyball, is a unique Carbon allotrope characterized by a spherical molecule consisting of pentagonal and hexagonal rings of Carbon atoms. The C60 crystal is a face centered cubic structure bonded by weak van der Waals interactions among neighboring C60 molecules. Breaking the C60 cages, forming covalent bonding among neighboring C60s and creating the amorphous carbon structure demands a high pressure/temperature condition, limiting its massive production. Recently, a unique long-range ordered porous carbon (LOPC) structure has been experimentally synthesized from C60 crystal under a chemical protocol involving the catalyst α-Li3N, only requiring an ambient temperature and pressure.  Researchers have conducted atomistic simulations to explain the structural transformations of C60 crystal under various pressure and temperature conditions. There is a lack of investigation on other loading conditions, such as uniaxial compression and shear. 

In this study, we adopt molecular dynamics simulation to systematically explore the deformation mechanism of single C60 molecules and C60 crystals under various mechanical loading conditions. We hypothesize that it is possible to mechanically break C60 cages and form the amorphous carbon structure, such as LOPC, at ambient temperature. The LAMMPS solver is employed in this work with a benchmark study of traditional AIREBO potential and machine learning based GAP20 potential, adoption of the embedded atom method (EAM) potential. We have studied the deformation and cage breaking mechanisms of both single C60 molecule and C60 crystals under different loading conditions, such as uniaxial compression, hydrostatic pressure and pure shear.  The research finding would benefit the large-scale production of amorphous carbon structure for future nanomaterial applications in energy storage, drug delivery, and sensors. It also provides an innovative methodology for future carbon reclamation.  

 

Presenting Author: Ruideng Zhong Clemson University

Presenting Author Biography: Ruideng Zhong is a student intern at Clemson University. He is interested in adopting simulation tools to explore engineering and science problems. Ruideng has been working on this project for over one year.

Authors:

Ruideng Zhong Clemson University
Jingzhe Qiao Clemson University
Hai Xiao Clemson University
Huijuan Zhao Clemson University