TY - JOUR
T1 - Energy Decomposition Analysis of the Adhesive Interaction between an Epoxy Resin Layer and a Silica Surface
AU - Higuchi, Chisa
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.
Publisher Copyright:
©
PY - 2021/7/20
Y1 - 2021/7/20
N2 - We investigate the adhesive interaction energy (ΔEint) between an epoxy resin and a silica surface using pair interaction energy decomposition analysis (PIEDA), which decomposes ΔEint into four components: electrostatic (ΔEes), exchange repulsion (ΔEex), charge-transfer (ΔEct), and dispersion (ΔEdisp) energies based on quantum chemistry. Our previous study with PIEDA showed that synergistic effects of ΔEes and ΔEdisp are critical at the interface between an epoxy resin fragment and a hydrophilic surface. The present study is designed to show in detail that the synergistic effects are significant at the interface between an epoxy layer model consisting of 20 epoxy monomers and a hydrophilic silica surface. The ratio of the dispersion energies to the total interaction energies of the layer model shows good agreement with experimental values, that is, the dispersion ratio of the work of adhesion (Wad). The 20 epoxy molecules in the layer model are investigated individually to closely correlate the four decomposed energies with their structural features. Our energy-decomposition analyses show that H-bonding and OH-πinteractions play important roles at the interface between an epoxy resin and a silica surface. PIEDA calculations for the epoxy layer model also show that the region 3.6 Å from the silica surface accounts for more than 99% of the total interaction energies.
AB - We investigate the adhesive interaction energy (ΔEint) between an epoxy resin and a silica surface using pair interaction energy decomposition analysis (PIEDA), which decomposes ΔEint into four components: electrostatic (ΔEes), exchange repulsion (ΔEex), charge-transfer (ΔEct), and dispersion (ΔEdisp) energies based on quantum chemistry. Our previous study with PIEDA showed that synergistic effects of ΔEes and ΔEdisp are critical at the interface between an epoxy resin fragment and a hydrophilic surface. The present study is designed to show in detail that the synergistic effects are significant at the interface between an epoxy layer model consisting of 20 epoxy monomers and a hydrophilic silica surface. The ratio of the dispersion energies to the total interaction energies of the layer model shows good agreement with experimental values, that is, the dispersion ratio of the work of adhesion (Wad). The 20 epoxy molecules in the layer model are investigated individually to closely correlate the four decomposed energies with their structural features. Our energy-decomposition analyses show that H-bonding and OH-πinteractions play important roles at the interface between an epoxy resin and a silica surface. PIEDA calculations for the epoxy layer model also show that the region 3.6 Å from the silica surface accounts for more than 99% of the total interaction energies.
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U2 - 10.1021/acs.langmuir.1c00635
DO - 10.1021/acs.langmuir.1c00635
M3 - Article
C2 - 34240872
AN - SCOPUS:85110991406
VL - 37
SP - 8417
EP - 8425
JO - Langmuir
JF - Langmuir
SN - 0743-7463
IS - 28
ER -