Investigation into absorption performance of xanthones extracted from garcinia mangostana on iron surface using the quantum chemistry and molecular dynamic simulation methods
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Keywords:
xanthone
corrosion inhibitor
quantum chemistry
garcinia mangostana
molecular dynamic simulation
Abstract
In this article, quantum chemistry and molecular dynamic simulation methods are employed on 14 Xanthone compounds extracted from garcinia mangostana in order to study their absorption effectiveness on iron surface. Quantum chemical parameters such as EHOMO and ELUMO have been calculated and discussed in detail to evaluate their inhibiting effectiveness. Absorption energies and interaction configurations of Xanthones on Fe (110) are obtained using the Monte Carlo simulations. The adsorption strength from the outputs of Monte Carlo simulations of the studied molecules on Fe(110) surface in vacuum and in the presence of water follow the trend: 14 > 7 > 2 > 6 > 13 > 10 > 12 > 5 > 11 > 9 > 1 > 8 > 3 > 4. Moreover, compound 14 is the best corrosion inhibitor among 14 Xanthones extracted from garcinia mangostana.
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Published
Jan 31, 2018
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How to Cite
ThS. Nguyễn Minh Thông*, Đinh Tuấn, Phạm Cẩm Nam. “Investigation into Absorption Performance of Xanthones Extracted from Garcinia Mangostana on Iron Surface Using the Quantum Chemistry and Molecular Dynamic Simulation Methods”. The University of Danang - Journal of Science and Technology, vol. 1, no. 122, Jan. 2018, pp. 136-40, https://jst-ud.vn/jst-ud/article/view/121.
