The measure or determination of uncertainty a system is known as entropy. After the rich idea entropy, it gains attraction and interest in graph theory, due to its applications applied mathematical chemistry. First time entropy was used 1955, know structural information chemical networks graphs. In chemistry, structures are build-up atoms/vertices bonds/edges. Carbon nanotubes also very famous ...

Molecular dynamics simulations are carried out to analyze the process of solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) functionalized with poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene) (PmPV-DOctOPV) polymer in toluene. Interand intra-molecular atomic interactions in the SWCNT þ PmPV-DOctOPV þ toluene system are represented using conden...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been investigated. Following homogeneous nucleation, nanoparticles attach directly to nonfunctionalized single-walled and multi-walled carbon nanotubes during nanoparticle synthesis as a function of ligand nature and the nanoparticle work functi...

In this article, the density functional theory is applied to characterize mechanical properties of single-walled nanotubes group IV periodic table. These materials include carbon nanotube, silicon germanium and stanene nanotube. (10,10) armchair nanotube selected for investigation. By establishing a link between potential energy expressions in molecular structural mechanics, finite element appr...

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid flexible models. Using one model, TIP4P/2005, two models, SPC/Fw SPC/FH, we found that number hydrogen bonds forms depends on structure nanotube, directly affecting water. The simulation results reveal that, due to hydrophobic nature degrees freedom imposed by force fields, molecules tend avoid surface...

In this paper, we study the interfacial friction of water at graphitic interfaces with various topologies, water between planar graphene sheets, inside and outside carbon nanotubes, with the goal to disentangle confinement and curvature effects on friction. We show that the friction coefficient exhibits a strong curvature dependence; while friction is independent of confinement for the graphene...