TY - JOUR
T1 - Role of Hydrogen-Bonding and OH-πInteractions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces
AU - Nakamura, Shin
AU - Tsuji, Yuta
AU - Yoshizawa, Kazunari
N1 - Funding Information:
This work was supported by KAKENHI grants (numbers JP17K14440 and JP17H03117) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences (IRCCS), Cooperative Research Program of Network Joint Research Center for Materials and Devices, and Elements Strategy Initiative to Form Core Research Center and by JST-CREST JPMJCR15P5 and JST-Mirai JPMJMI18A2. The computations in this work were primarily performed using the computer facilities at the Research Institute for Information Technology, Kyushu University. Y.T. is grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design, grant number JP20H04643, and Mixed Anion, grant number JP19H04700).
Funding Information:
This work was supported by KAKENHI grants (numbers JP17K14440 and JP17H03117) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences (IRCCS), Cooperative Research Program of Network Joint Research Center for Materials and Devices, and Elements Strategy Initiative to Form Core Research Center and by JST-CREST JPMJCR15P5 and JST-Mirai JPMJMI18A2. The computations in this work were primarily performed using the computer facilities at the Research Institute for Information Technology, Kyushu University. Y.T. is grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design, grant number JP20H04643 and Mixed Anion, grant number JP19H04700).
Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/10/13
Y1 - 2020/10/13
N2 - Epoxy resin adhesives are widely used for joining metal alloys in various industrial fields. To elucidate the adhesion mechanism microscopically, we investigated the interfacial interactions of epoxy resin with hydroxylated silica (0 0 1) and γ-alumina (0 0 1) surfaces using periodic density functional theory calculations as well as density of states (DOS) and crystal orbital Hamilton population (COHP) analyses. To better understand the interfacial interactions, we employed and analyzed water and benzene molecules as hydrophilic and hydrophobic adsorbates, respectively. Structural features and calculated adhesion energies reveal that these small adsorbates have a higher affinity for the γ-alumina surface than that for the silica surface, while a fragmentary model for the epoxy resin exhibits a strong interaction with the silica surface. This discrepancy suggests that the structural features of the hydroxylated silica surface dictate its affinity to a specific species. Partial DOS and COHP curves provide evidence for the presence of OH-πinteractions between the OH groups on the surfaces and the benzene rings of the epoxy resin fragments. The orbital interaction energies of the H-bonding and OH-πinteractions evaluated from the integrated COHP indicate that the OH-πinteraction is a nonnegligible origin of the adhesion interaction, even when polymers with hydrophobic benzene rings are adsorbed on hydroxylated surfaces.
AB - Epoxy resin adhesives are widely used for joining metal alloys in various industrial fields. To elucidate the adhesion mechanism microscopically, we investigated the interfacial interactions of epoxy resin with hydroxylated silica (0 0 1) and γ-alumina (0 0 1) surfaces using periodic density functional theory calculations as well as density of states (DOS) and crystal orbital Hamilton population (COHP) analyses. To better understand the interfacial interactions, we employed and analyzed water and benzene molecules as hydrophilic and hydrophobic adsorbates, respectively. Structural features and calculated adhesion energies reveal that these small adsorbates have a higher affinity for the γ-alumina surface than that for the silica surface, while a fragmentary model for the epoxy resin exhibits a strong interaction with the silica surface. This discrepancy suggests that the structural features of the hydroxylated silica surface dictate its affinity to a specific species. Partial DOS and COHP curves provide evidence for the presence of OH-πinteractions between the OH groups on the surfaces and the benzene rings of the epoxy resin fragments. The orbital interaction energies of the H-bonding and OH-πinteractions evaluated from the integrated COHP indicate that the OH-πinteraction is a nonnegligible origin of the adhesion interaction, even when polymers with hydrophobic benzene rings are adsorbed on hydroxylated surfaces.
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U2 - 10.1021/acsomega.0c03798
DO - 10.1021/acsomega.0c03798
M3 - Article
AN - SCOPUS:85094214826
SN - 2470-1343
VL - 5
SP - 26211
EP - 26219
JO - ACS Omega
JF - ACS Omega
IS - 40
ER -