Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

2015 ◽  
Vol 78 (3) ◽  
pp. 036501 ◽  
Author(s):  
A J Page ◽  
F Ding ◽  
S Irle ◽  
K Morokuma
2019 ◽  
Vol 53 (8) ◽  
pp. 4364-4370 ◽  
Author(s):  
Phillip M. Potter ◽  
Souhail R. Al-Abed ◽  
Dean Lay ◽  
Slawomir M. Lomnicki

MRS Advances ◽  
2016 ◽  
Vol 2 (1) ◽  
pp. 21-26 ◽  
Author(s):  
Guangfeng Hou ◽  
Vianessa Ng ◽  
Yi Song ◽  
Lu Zhang ◽  
Chenhao Xu ◽  
...  

ABSTRACTFormation of the carbon nanotube (CNT) sock, which is an assemblage of nanotubes in a thin cylindrical shape, is a prerequisite for continuous production of thread and sheet using the floating catalyst growth method. Although several studies have considered sock formation mechanisms, the dynamics of the sock behavior during the synthesis process are not well understood. In this work, a computational technique is utilized to explore the multiphysics environment within the nanotube reactor affecting the sock formation and structure. Specifically the flow field, temperature profile, catalyst nucleation, and residence time are investigated and their influence on the sock formation and properties are studied. We demonstrate that it is critical to control the multiphysics synthesis environment in order to form a stable sock. Sock production rate was studied experimentally and found to be linearly dependent on the amount of effective catalyst (iron in the sock) inside the reactor. To achieve a high sock production rate, the proportion of effective iron has to be high when increasing the total amount of catalyst in the reactor. Based on the analysis, we suggest that using small size catalyst and growing longer CNTs by increasing temperature, increasing residence times etc. will increase the CNT production rate and improve the properties of CNT thread/sheet produced from the sock.


Langmuir ◽  
2000 ◽  
Vol 16 (26) ◽  
pp. 10521-10527 ◽  
Author(s):  
You Fa Yin ◽  
Tim Mays ◽  
Brian McEnaney

Polymers ◽  
2019 ◽  
Vol 11 (6) ◽  
pp. 1064 ◽  
Author(s):  
Mohammad Arjmand ◽  
Soheil Sadeghi ◽  
Ivonne Otero Navas ◽  
Yalda Zamani Keteklahijani ◽  
Sara Dordanihaghighi ◽  
...  

The similar molecular structure but different geometries of the carbon nanotube (CNT) and graphene nanoribbon (GNR) create a genuine opportunity to assess the impact of nanofiller geometry (tube vs. ribbon) on the electromagnetic interference (EMI) shielding of polymer nanocomposites. In this regard, GNR and its parent CNT were melt mixed with a polyvinylidene fluoride (PVDF) matrix using a miniature melt mixer at various nanofiller loadings, i.e., 0.3, 0.5, 1.0 and 2.0 wt%, and then compression molded. Molecular simulations showed that CNT would have a better interaction with the PVDF matrix in any configuration. Rheological results validated that CNTs feature a far stronger network (mechanical interlocking) than GNRs. Despite lower powder conductivity and a comparable dispersion state, it was interestingly observed that CNT nanocomposites indicated a highly superior electrical conductivity and EMI shielding at higher nanofiller loadings. For instance, at 2.0 wt%, CNT/PVDF nanocomposites showed an electrical conductivity of 0.77 S·m−1 and an EMI shielding effectiveness of 11.60 dB, which are eight orders of magnitude and twofold higher than their GNR counterparts, respectively. This observation was attributed to their superior conductive network formation and the interlocking ability of the tubular nanostructure to the ribbon-like nanostructure, verified by molecular simulations and rheological assays.


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