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Development of Computational Method to Calculate Organic Pollutant Load on Nano-Material's Surface

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IJCA Proceedings on National Seminar on Application of Artificial Intelligence in Life Sciences 2013
© 2013 by IJCA Journal
NSAAILS - Number 1
Year of Publication: 2013
Authors:
Madhumita Karmakar
Taruna Gupta
Krishna Pal Singh
Suchi Smita
Shailendra K Gupta

Madhumita Karmakar, Taruna Gupta, Krishna Pal Singh, Suchi Smita and Shailendra K Gupta. Article: Development of Computational Method to Calculate Organic Pollutant Load on Nano-Material's Surface. IJCA Proceedings on National Seminar on Application of Artificial Intelligence in Life Sciences 2013 NSAAILS(1):24-28, February 2013. Full text available. BibTeX

@article{key:article,
	author = {Madhumita Karmakar and Taruna Gupta and Krishna Pal Singh and Suchi Smita and Shailendra K Gupta},
	title = {Article: Development of Computational Method to Calculate Organic Pollutant Load on Nano-Material's Surface},
	journal = {IJCA Proceedings on National Seminar on Application of Artificial Intelligence in Life Sciences 2013},
	year = {2013},
	volume = {NSAAILS},
	number = {1},
	pages = {24-28},
	month = {February},
	note = {Full text available}
}

Abstract

Nanomaterials have been demonstrated to be very effective adsorbent for various impurities because of their large volume-to-surface area and high adsorption potential. This research elucidates the attempt of designing computational model and procedure to access the maximum possible load of endosulfan, a persistent insecticide, on graphene nanosurface. We, here, present a strategy to calculate the maximum area covered by a molecule of endosulfan based on shape and its orientation on graphene surface. We have also modified the popular Langmuir's model to calculate the maximum adsorbate load on adsorbent by including steric hindrance caused by a adsorbate molecule to others due to shape and adsorption configurations.

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