The torsional characteristics of single walled carbon nanotube(SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes(CNTs) in ...The torsional characteristics of single walled carbon nanotube(SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes(CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally,for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.展开更多
Torsional mechanics of single walled carbon nanotubes(SWCNTs) encapsulated with hydrogen molecules was investigated in this study, using the molecular dynamics(MD) simulation approach. The torsional properties of hydr...Torsional mechanics of single walled carbon nanotubes(SWCNTs) encapsulated with hydrogen molecules was investigated in this study, using the molecular dynamics(MD) simulation approach. The torsional properties of hydrogen stored SWCNTs were crucial for determining the durability and lifetime of SWNCTs-based energy storage and proton exchange membrane fuel cell(PEMFC) applications. The influence of hydrogen storage concentration, SWCNT geometry, vacancy defects, temperature variation and varying boundaries of rotated as well as fixed groups on the torsional mechanics of SWCNT was investigated. The results and conclusions provide an insight into the torsional properties of SWCNTs with hydrogen storage that could be used for the development of SWCNTs-based hydrogen storage devices and PEMFC applications.展开更多
文摘The torsional characteristics of single walled carbon nanotube(SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes(CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally,for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.
基金supported by the Monash University Malaysia Ph D Research Scholarship,and State Key Lab of Digital Manufacturing Equipment&Technology(Grant No.DMETKF2018019)
文摘Torsional mechanics of single walled carbon nanotubes(SWCNTs) encapsulated with hydrogen molecules was investigated in this study, using the molecular dynamics(MD) simulation approach. The torsional properties of hydrogen stored SWCNTs were crucial for determining the durability and lifetime of SWNCTs-based energy storage and proton exchange membrane fuel cell(PEMFC) applications. The influence of hydrogen storage concentration, SWCNT geometry, vacancy defects, temperature variation and varying boundaries of rotated as well as fixed groups on the torsional mechanics of SWCNT was investigated. The results and conclusions provide an insight into the torsional properties of SWCNTs with hydrogen storage that could be used for the development of SWCNTs-based hydrogen storage devices and PEMFC applications.
