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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
Paper Type  |
Contributed Paper |
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 |
Author |
Padungsee Khomhoi, Waleepan Sangprasert, Vannajan S. Lee, and Piyarat Nimmanpipug |
Email |
npiyarat@chiangmai.ac.th |
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Abstract: SF6 plasma 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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Start & End Page |
106 - 115 |
Received Date |
2009-06-04 |
Revised Date |
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Accepted Date |
2009-07-22 |
Full Text |
Download |
Keyword |
Bombyx mori silk, plasma treatment, DFT, MD simulations |
Volume |
Vol.37 No.1 (JANUARY 2010) |
DOI |
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SDGs |
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