Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability
SF6plasma has been used to improve the hydrophobic properties of Thai Silk. In this study, possible reactions were investigated via a glycine-alanine (GA) model; the main component that dominates intermolecular interactions reflecting the physical properties of silk. Quantum mechanical (QM) calculat...
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th-cmuir.6653943832-506092018-09-04T04:53:51Z Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability Padungsee Khomhoi Waleepan Sangprasert Vannajan S. Lee Piyarat Nimmanpipug Biochemistry, Genetics and Molecular Biology Chemistry Materials Science Mathematics Physics and Astronomy SF6plasma has been used to improve the hydrophobic properties of Thai Silk. In this study, possible reactions were investigated via a glycine-alanine (GA) model; the main component that dominates intermolecular interactions reflecting the physical properties of silk. Quantum mechanical (QM) calculations using density functional theory (DFT) and molecular dynamic (MD) simulations were utilized to investigate possible mechanisms for the interaction between GA, fluorine radicals (F•) and fluorine anions (F-). The hydrogen abstraction reactions of radicals are the lowest activation energy pathways and should be the most preferable pathway in the plasma treatment process. From the MD simulation, the interaction energies of water with the silk surface and irradiated surface were -4.65 and -2.63 kcal/(mole of water), respectively. 2018-09-04T04:42:52Z 2018-09-04T04:42:52Z 2010-01-01 Journal 01252526 2-s2.0-74849094458 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=74849094458&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/50609 |
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Biochemistry, Genetics and Molecular Biology Chemistry Materials Science Mathematics Physics and Astronomy |
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Biochemistry, Genetics and Molecular Biology Chemistry Materials Science Mathematics Physics and Astronomy Padungsee Khomhoi Waleepan Sangprasert Vannajan S. Lee Piyarat Nimmanpipug Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
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SF6plasma has been used to improve the hydrophobic properties of Thai Silk. In this study, possible reactions were investigated via a glycine-alanine (GA) model; the main component that dominates intermolecular interactions reflecting the physical properties of silk. Quantum mechanical (QM) calculations using density functional theory (DFT) and molecular dynamic (MD) simulations were utilized to investigate possible mechanisms for the interaction between GA, fluorine radicals (F•) and fluorine anions (F-). The hydrogen abstraction reactions of radicals are the lowest activation energy pathways and should be the most preferable pathway in the plasma treatment process. From the MD simulation, the interaction energies of water with the silk surface and irradiated surface were -4.65 and -2.63 kcal/(mole of water), respectively. |
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Padungsee Khomhoi Waleepan Sangprasert Vannajan S. Lee Piyarat Nimmanpipug |
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Padungsee Khomhoi Waleepan Sangprasert Vannajan S. Lee Piyarat Nimmanpipug |
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Padungsee Khomhoi |
title |
Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
title_short |
Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
title_full |
Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
title_fullStr |
Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
title_full_unstemmed |
Theoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
title_sort |
theoretical study of the bombyx mori silk surface functionalization: quantum mechanical calculation of the glycine-alanine unit reacting with fluorine and molecular dynamic simulation of wettability |
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2018 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=74849094458&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/50609 |
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