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Full-Text Articles in Physical Sciences and Mathematics
The Interaction Of Deep Eutectic Solvents With Pristine Carbon Nanotubes And Their Associated Defects: A Density Functional Theory Study, Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, John F. Trant, Farouq S. Mjalli
The Interaction Of Deep Eutectic Solvents With Pristine Carbon Nanotubes And Their Associated Defects: A Density Functional Theory Study, Hamid Reza Ghenaatian, Mehdi Shakourian-Fard, Ganesh Kamath, John F. Trant, Farouq S. Mjalli
Chemistry and Biochemistry Publications
In this study, the interaction of four deep eutectic solvents (DESs): [Choline chloride][Urea] ([ChCl][U]), [Choline chloride][Ethylene glycol] ([ChCl][EG]), [Choline chloride][Glycerol] ([ChCl][Gly]) and [Choline chloride][Benzoic acid] ([ChCl][BA]), with pristine carbon nanotube (CNT) and its defects: double-vacancy and Stone–Wales structures (CNT-DV and CNT-SW) is investigated using density functional theory (DFT) calculations. The geometry optimization, electronic property calculations, noncovalent interaction analysis and optical properties of the DES@nanotube complexes were carried out at the M06-2X/cc-pVDZ level of theory. The adsorption energy (Eads) calculations show that the presence of the DV and SW defects on the CNT increases the adsorption strength of the DESs, DES@CNT-SW …
Effect Of Mono-Vacant Defects On The Adsorption Properties Of Deep Eutectic Solvents Onto Hexagonal Boron-Nitride Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
Effect Of Mono-Vacant Defects On The Adsorption Properties Of Deep Eutectic Solvents Onto Hexagonal Boron-Nitride Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
Chemistry and Biochemistry Publications
Hexagonal boron nitride is a promising material for a variety of electronic, optical, and material science applications. Both the synthesis of the material through exfoliation, and its various applications almost inevitably require its solvation. Deep eutectic solvents (DES) are extremely useful solvents for these types of applications due to their non-volatility, inflammability, biocompatibility, and reasonable cost. There are many different deep eutectic solvents available, and their suitability for any given application is particularly dependent on the specific of their structure. DES have been examined computationally for use with boron nitride, but these calculations use idealized, perfect boron nitride sheets instead …