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dc.contributor.authorPadungsee Khomhoien_US
dc.contributor.authorWaleepan Sangpraserten_US
dc.contributor.authorVannajan S. Leeen_US
dc.contributor.authorPiyarat Nimmanpipugen_US
dc.description.abstractSF6plasma 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.en_US
dc.subjectBiochemistry, Genetics and Molecular Biologyen_US
dc.subjectMaterials Scienceen_US
dc.subjectPhysics and Astronomyen_US
dc.titleTheoretical study of the Bombyx mori silk surface functionalization: Quantum mechanical calculation of the Glycine-Alanine unit reacting with fluorine and molecular dynamic simulation of wettabilityen_US
article.title.sourcetitleChiang Mai Journal of Scienceen_US
article.volume37en_US Mai Universityen_US
Appears in Collections:CMUL: Journal Articles

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