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27-11-2017

Interaction of photosynthetic pigments with single-walled carbon nanotube (15, 15): a molecular dynamics study

Authors: Majid Ghasemi-Kooch, Maryam Dehestani

Published in: Adsorption | Issue 1/2018

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Abstract

In this study, adsorption of photosynthetic pigments on the inner and outer surfaces of single-walled carbon nanotube (15, 15) has been investigated using molecular dynamics simulation. The binding free energy is calculated by using the linear interaction energy algorithm, that its value indicates the adsorption of all pigments is desirable in both positions. Also, despite the high similarity between each category of these pigments, their interaction with the nanotube is different, that this result can be useful to separate these pigments from one another. According to Lennard–Jones potential energy between the pigments and carbon nanotube, the interaction on the inner surface is stronger than that on the outer surface for all pigments. The chlorophylls phytol tail interacts more strongly with the nanotube compared with the porphyrin ring of chlorophylls. The ability of carotenoids to institute π–π stacking is attributed to conjugated system. Furthermore, xanthophylls due to hydrogen bonded to oxygen atom form semi-hydrogen bonds with carbon nanotube.

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Title: Interaction of photosynthetic pigments with single-walled carbon nanotube (15, 15): a molecular dynamics study
Authors: Majid Ghasemi-Kooch
Maryam Dehestani
Publication date: 27-11-2017
Publisher: Springer US
Published in: Adsorption / Issue 1/2018
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-017-9920-3

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