scholarly journals Multi-Terminal Nanotube Junctions: Modeling and Structure-Property Relationship

2021 ◽  
Vol 8 ◽  
Author(s):  
Sushan Nakarmi ◽  
Vinu U. Unnikrishnan ◽  
Vikas Varshney ◽  
Ajit K. Roy

Carbon nanotube based multi-terminal junction configurations are of great interest because of the potential aerospace and electronic applications. Multi-terminal carbon nanotube junction has more than one carbon nanotube meeting at a point to create a 2D or 3D structure. Accurate atomistic models of such junctions are essential for characterizing their thermal, mechanical and electronic properties via computational studies. In this work, computational methodologies that uses innovative Computer-Aided Design (CAD) based optimization strategies and remeshing techniques are presented for generating such topologically reliable and accurate models of complex multi-terminal junctions (called 3-, 4-, and 6-junctions). This is followed by the prediction of structure-property relationship via study of thermal conductivity and mechanical strength using molecular dynamics simulations. We observed high degradation in the thermal and mechanical properties of the junctions compared to pristine structures which is attributed to high concentration of non-hexagonal defects in the junction. Junctions with fewer defects have better thermal transport capabilities and higher mechanical strengths, suggesting that controlling the number of defects can significantly improve inherent features of the nanostructures.

Author(s):  
Aron Huckaba ◽  
sadig aghazada ◽  
iwan zimmermann ◽  
giulia grancini ◽  
natalia gasilova ◽  
...  

The straightforward synthesis and photophysical properties of a new series of heteroleptic Iridium (III) bis(2-arylimidazole) picolinate complexes is reported. Each complex has been characterized by NMR, UV-Vis, cyclic voltammetry, and the emissive properties of each is described. By systematically modifying first the cyclometallating aryl group on the arylimidazole ligand and then the picolinate ligand, the ramifications of ligand modification in these complexes was better understood through the construction of a structure-property relationship.


2017 ◽  
Author(s):  
Aron Huckaba ◽  
sadig aghazada ◽  
iwan zimmermann ◽  
giulia grancini ◽  
natalia gasilova ◽  
...  

The straightforward synthesis and photophysical properties of a new series of heteroleptic Iridium (III) bis(2-arylimidazole) picolinate complexes is reported. Each complex has been characterized by NMR, UV-Vis, cyclic voltammetry, and the emissive properties of each is described. By systematically modifying first the cyclometallating aryl group on the arylimidazole ligand and then the picolinate ligand, the ramifications of ligand modification in these complexes was better understood through the construction of a structure-property relationship.


2018 ◽  
Vol 21 (7) ◽  
pp. 533-542 ◽  
Author(s):  
Neda Ahmadinejad ◽  
Fatemeh Shafiei ◽  
Tahereh Momeni Isfahani

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.


Tetrahedron ◽  
2010 ◽  
Vol 66 (45) ◽  
pp. 8729-8733 ◽  
Author(s):  
M.S. Wrackmeyer ◽  
M. Hummert ◽  
H. Hartmann ◽  
M.K. Riede ◽  
K. Leo

2021 ◽  
Author(s):  
Zhilu Du ◽  
Xinyu Zhao ◽  
Yingnan Zhao ◽  
Huiying Sun ◽  
Yingqi Li ◽  
...  

Copolymerization of urea and small molecules is an effective strategy to modify g-C3N4. To in-depth study the important effects of the introduction of small molecular moiety on the structure-property relationship...


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