scholarly journals Study on Dynamics and Cluster Analysis between Carbon-based Nanoparticles and Amino Acids

2021 ◽  
Author(s):  
Wanying Huang ◽  
Haihong Jia ◽  
JunYan Luo
Keyword(s):  
Amino Acids ◽  
Single Walled Carbon Nanotubes ◽  
Fullerene C60 ◽  
Adsorption Effect ◽  
Strong Adsorption ◽  
Increasing Trend ◽  
And Cluster Analysis ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes ◽  
Carbon Based

We research the interaction between six representative carbon-based nanoparticles (CBNs) and 20 standard amino acids through all-atom molecular dynamics simulations. The six carbon-based nanoparticles are fullerene(C60), CNT55L3, CNT1010L3, CNT1515L3, CNT2020L3, and two-dimensional-graphene(Graphene33). Their curvatures decrease sequentially, and all of CNT are single-walled carbon nanotubes. We have observed that as the curvature of CBNs decreases, the adsorption effect of 20 amino acids with them has an increasing trend. In addition, we also used multi-dimensional clustering to analyze the adsorption effects of 20 amino acids on six carbon-based nanoparticles. We observed that the π-π interaction still plays an extremely important role in the adsorption of amino acids on carbon-based nanoparticles. Individual long-chain amino acids and “Benzene-like” Pro also have a strong adsorption effect with carbon-based nanoparticles.

scholarly journals The Effect of Thermal Contact Number on the Tube–Tube Contact Conductance of Single-Walled Carbon Nanotubes

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 477 ◽  
Author(s):  
Xueming Yang ◽  
Xinyao Zhang ◽  
Bingyang Cao
Keyword(s):  
Carbon Nanotubes ◽  
Thermal Contact ◽  
Single Walled Carbon Nanotubes ◽  
Contact Conductance ◽  
Single Walled Carbon ◽  
Contact Number ◽  
Thermal Contacts ◽  
Dynamics Simulations ◽  
Relationship Of ◽  
Walled Carbon Nanotubes

The contact conductance of single, double, and triple thermal contacts of single-walled carbon nanotubes (SWCNTs) was investigated using molecular dynamics simulations. Our results showed that the effect of the thermal contact number on the contact conductance was not as strong as previously reported. The percentages of contact conductance of double and triple thermal contacts were about 72% and 67%, respectively, compared to that of a single thermal contact. Moreover, we found that the contact conductance of the double and triple thermal contacts was associated with the SWCNT length and the positional relationship of the thermal contacts.

Sign in / Sign up

Export Citation Format

Share Document