Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes

• Main Authors: Babicheva, Rita I., Dahanayaka, Madhavi, Liu, Bo, Korznikova, Elena A., Dmitriev, Sergey V., Wu, Mao See, Zhou, Kun
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2022
• Subjects: Engineering::Environmental engineering; Carbon Allotrope; Desalination
• Online Access: https://hdl.handle.net/10356/160959
• Institution: Nanyang Technological University

Two-dimensional carbon-based structures have great potential in water purification. Density functional theory calculations and molecular dynamics simulations are performed to characterize two sp2-carbon allotropes, cyclicgraphene (Gr1) and graphenylene (Gr2), as semi-permeable materials for membrane...