Free energy of solvation of carbon nanotubes in pyridinium-based ionic liquids

2016 ◽  
Vol 18 (30) ◽  
pp. 20357-20362 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Eudes Eterno Fileti
Keyword(s):  
Carbon Nanotubes ◽  
Free Energy ◽  
Ionic Liquids ◽  
Free Energy Of Solvation

Numerous prospective applications require the availability of individual carbon nanotubes (CNTs).

scholarly journals DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

2020 ◽  
Vol 18 (1) ◽  
pp. 857-873
Author(s):  
Kornelia Czaja ◽  
Jacek Kujawski ◽  
Radosław Kujawski ◽  
Marek K. Bernard
Keyword(s):  
Free Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Chemical Hardness ◽  
Free Energy Of Solvation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Condensed Fukui Functions ◽  
Charge Partitioning

AbstractUsing the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes the following physicochemical properties of these derivatives: electronegativity and polarisability (Mulliken charges, adjusted charge partitioning, and iterative-adjusted charge partitioning approaches); free energy of solvation (solvation model based on density model and M062X functional); highest occupied molecular orbital (HOMO)–lowest occupied molecular orbital (LUMO) gap together with the corresponding condensed Fukui functions, time-dependent DFT along with the UV spectra simulations using B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD functionals, as well as linear response polarisable continuum model; and estimation of global chemical reactivity descriptors, particularly the chemical hardness factor. The charges on pyrrolic and pyridinic nitrogen (the latter one in the quinolone ring of compound 8, as well as condensed Fukui functions) reveal a significant role of these atoms in potential interactions of azole ligand–protein binding pocket. The lowest negative value of free energy of solvation can be attributed to carbazole 6, whereas pyrazole 7 has the least negative value of this energy. Moreover, the HOMO–LUMO gap and chemical hardness show that carbazole 6 and indole 5 exist as soft molecules, while fused pyrazole 7 has hard character.

scholarly journals Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Aziz Ghoufi ◽  
Anthony Szymczyk ◽  
Patrice Malfreyt
Keyword(s):  
Carbon Nanotubes ◽  
Ionic Liquids

Ionic liquids plus microwave irradiation: a general methodology for the retro-functionalization of single-walled carbon nanotubes

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15782-15787 ◽  
Author(s):  
Myriam Barrejón ◽  
Zois Syrgiannis ◽  
Maurizio Prato
Keyword(s):  
Carbon Nanotubes ◽  
Ionic Liquids ◽  
Microwave Irradiation ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
General Methodology ◽  
Walled Carbon Nanotubes

Tunable functionalization of SWCNTs through the use of ionic liquids under microwave irradiation.

scholarly journals Multifunctional Ionogels Incorporated with Lanthanide (Eu3+, Tb3+) Complexes Covalently Modified Multi-Walled Carbon Nanotubes

Polymers ◽  
2018 ◽  
Vol 10 (10) ◽  
pp. 1099 ◽  
Author(s):  
Qiuping Li
Keyword(s):  
Carbon Nanotubes ◽  
Ionic Liquids ◽  
Uv Light ◽  
Green Emission ◽  
Sem Images ◽  
Hybrid Gels ◽  
Multi Walled Carbon Nanotubes ◽  
Electric Materials ◽  
Walled Carbon Nanotubes ◽  
Functionalized Mwcnts

Ionogels refer to an emerging composite material made from the confinement of ionic liquids within some specific cross-linked network matrices. They have potential applications in areas such as electrochemical and optical-electric materials. Incorporation of lanthanide (Eu3+, Tb3+) complexes covalently functionalized multi-walled carbon nanotubes (MWCNTs) in ionogels provide new ideas to design and synthesize novel luminescent hybrid materials that have excellent characteristics of luminescence and ionic conductivity. Here, the multifunctional ionogels were synthesized by confining an ionic liquid and the rare earth functionalized MWCNTs in the cross-linked polymethyl methacrylate (PMMA) networks, resulting in a novel optical/electric multifunctional hybrid material. The SEM images and digital photographs suggest that the lanthanide functionalized MWCNTs are evenly dispersed in the hybrid matrices, thus leading to a certain transparency bulky gel. The resulting ionogels exhibit certain viscosity and flexibility, and display an intense red/green emission under UV-light irradiation. The intrinsic conductibility of the embedded ionic liquids and carbon nanotubes in conjunction with the outstanding photoluminescent properties of lanthanide complexes makes the soft hybrid gels a material with great potential and valuable application in the field of optical-electric materials.

scholarly journals Free energy surface of initial cap formation in carbon nanotube growth

2021 ◽  
Author(s):  
Satoru Fukuhara ◽  
Yasushi Shibuta
Keyword(s):  
Carbon Nanotubes ◽  
Free Energy ◽  
Carbon Nanotube ◽  
Energy Surface ◽  
Catalyst Surface ◽  
Important Process ◽  
Free Energy Surface ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Carbon Network

Initial cap formation is an important process of carbon nanotubes (CNTs) growth where hexagonal carbon network is lifted off from the catalyst surface. In this study, free energy surface (FES)...

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