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Literature DB >> 19941151

Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes.

Abstract

The nitrosamine adsorbed on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes (SWCNTs) was studied using the B3LYP/6-31G(d) method. Structure optimization of all possible adsorption configurations based on the combination of two nitrosamine (amino- and imino-) isomers and four types of nanotubes was carried out. The most stable configuration for the nitrosamine adsorbed on the (5,5) armchair SWCNTs was found to be dissociative chemisorption. The adsorption energies of the most stable structures of the adsorption complexes of close-ended and open-ended pristine SWCNTs with the imino isomer of nitrosamine were -127.15 and -137.14 kcal mol(-1), respectively.

Entities: Chemical

Mesh：

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Year: 2009 PMID： 19941151 DOI： 10.1007/s00894-009-0622-y

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

13 in total

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Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes.

1. N-Nitrosodimethylamine in cold-smoked sablefish.

2. The reactivity of defects at the sidewalls of single-walled carbon nanotubes: the Stone-Wales defect.

3. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

4. Density-functional exchange-energy approximation with correct asymptotic behavior.

5. Volatile N-nitrosamines in selected Italian cheeses.

6. N-nitrosodimethylamine in fish meal.

7. Gas chromatographic determination and mass spectrometric confirmation of N-nitrosodimethylamine in smoke-processed marine fish.

8. Determination of volatile N-nitroso compounds in various samples of edible vegetable oils and margarine (commercially available products).

9. An investigation into the possible presence of volatile N-nitrosamines in cooking oils, margarine, and butter.

10. Mean daily intake of N-nitrosodimethylamine from foods and beverages in France in 1987-1992.

1. Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation.

2. Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs.

3. Gas adsorption on the Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubes.

4. The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study.

5. Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study.