Mechanism of adhesion of the diglycidyl ether of bisphenol A (DGEBA) to the Fe(100) surface
作者： Ji Hye Lee , Sung Gu Kang , Youngson Choe , Seung Geol Lee
DOI: 10.1016/J.COMPSCITECH.2016.02.002
关键词:
摘要: Abstract In this study, density functional theory (DFT) calculations were performed to analyze the mechanism of adhesion diglycidyl ether bisphenol A (DGEBA) epoxy on Fe(100) metal surface. It was found that flat-lying orientation adhesive Fe surface (−5.47 ∼ −5.23 eV) is significantly more stable than standing-up (−3.42 eV). Through our Bader charge, charge distribution, and local states (LDOS) analyses, we demonstrated regions between hydroxyl group aromatic rings undergo significant accumulation during adsorption owing transfer from d orbital p O atom π orbitals rings. Therefore, conclude ring are crucial groups in strong adhesives surfaces.
sci-hub.se 参考文章(58)
Ji Hye Lee, Sung Gu Kang, Hye Sook Moon, Hyun Park, Il Tae Kim, Seung Geol Lee, Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach Applied Surface Science. ,vol. 351, pp. 193- 202 ,(2015) , 10.1016/J.APSUSC.2015.05.119
Edward M. Petrie, Epoxy Adhesive Formulations ,(2005)
Mikell P. Groover, Fundamentals of modern manufacturing : materials, processes, and systems J. Wiley. ,(1996)
Soonchul Kwon, Dong Jin Ham, Seung Geol Lee, Enhanced H2 dissociative phenomena of Pt–Ir electrocatalysts for PEMFCs: an integrated experimental and theoretical study RSC Advances. ,vol. 5, pp. 54941- 54946 ,(2015) , 10.1039/C5RA07228J
J. A. Tossell, Calculation of bond distances and heats of formation for BeO, MgO, SiO 2 , TiO 2 , FeO, and ZnO using the ionic model American Mineralogist. ,vol. 65, pp. 163- 173 ,(1980)
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Soonchul Kwon, Ji Il Choi, Seung Geol Lee, Seung Soon Jang, A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution Computational Materials Science. ,vol. 95, pp. 181- 186 ,(2014) , 10.1016/J.COMMATSCI.2014.07.042
A.N. Rider, N. Brack, S. Andres, P.J. Pigram, The influence of hydroxyl group concentration on epoxy-aluminium bond durability Journal of Adhesion Science and Technology. ,vol. 18, pp. 1123- 1152 ,(2004) , 10.1163/1568561041581298
C. Sperandio, J. Bardon, A. Laachachi, H. Aubriet, D. Ruch, Influence of plasma surface treatment on bond strength behaviour of an adhesively bonded aluminium-epoxy system International Journal of Adhesion and Adhesives. ,vol. 30, pp. 720- 728 ,(2010) , 10.1016/J.IJADHADH.2010.07.004
W.C. Wake, Theories of adhesion and uses of adhesives: a review Polymer. ,vol. 19, pp. 291- 308 ,(1978) , 10.1016/0032-3861(78)90223-9