TY - JOUR
T1 - Wettability of Primer-Treated Al2O3 Surfaces by Bisphenol A Diglycidyl Ether
T2 - Determination of the Mechanism from Molecular Dynamics Simulations and Experiments
AU - Suganuma, Yoshitake
AU - Mitsuoka, Takuya
AU - Yamamoto, Satoru
AU - Kinjo, Tomoyuki
AU - Yoneyama, Hiroaki
AU - Umemoto, Kazuhiko
PY - 2019/5/23
Y1 - 2019/5/23
N2 - This study aims to develop a molecular dynamics (MD) simulation procedure to investigate the wettability of primer-treated Al2O3 surfaces by bisphenol A diglycidyl ether (BADGE) and to understand the interaction between the surface and the liquid. The MD simulation results were compared with those obtained by contact angle measurements, time-of-flight secondary ion mass spectrometry (TOF-SIMS), and atomic force microscopy (AFM) and were found to be in agreement with the experimental evaluations. The results obtained from both the MD simulations and the experiments suggest that the configuration of the primers on the surface affect its wettability. In other words, silanes lying flat on the surface, such as mercapto silane, make it easy for BADGE to access any polar functional groups of the silane, thereby leading to a strong interaction and good wettability. For amino silane, although the configuration is similar to that of mercapto silane, its amino groups are bound to the surface owing to their high polarity, which results in a reduced accessibility for BADGE and a relatively poor wettability in comparison with mercapto silane. On the contrary, for silanes that stand up on the surface, including trifluoroalkyl silane, BADGE is hindered from approaching the silanol groups and interacting with them, and the surface shows poor wettability.
AB - This study aims to develop a molecular dynamics (MD) simulation procedure to investigate the wettability of primer-treated Al2O3 surfaces by bisphenol A diglycidyl ether (BADGE) and to understand the interaction between the surface and the liquid. The MD simulation results were compared with those obtained by contact angle measurements, time-of-flight secondary ion mass spectrometry (TOF-SIMS), and atomic force microscopy (AFM) and were found to be in agreement with the experimental evaluations. The results obtained from both the MD simulations and the experiments suggest that the configuration of the primers on the surface affect its wettability. In other words, silanes lying flat on the surface, such as mercapto silane, make it easy for BADGE to access any polar functional groups of the silane, thereby leading to a strong interaction and good wettability. For amino silane, although the configuration is similar to that of mercapto silane, its amino groups are bound to the surface owing to their high polarity, which results in a reduced accessibility for BADGE and a relatively poor wettability in comparison with mercapto silane. On the contrary, for silanes that stand up on the surface, including trifluoroalkyl silane, BADGE is hindered from approaching the silanol groups and interacting with them, and the surface shows poor wettability.
UR - http://www.scopus.com/inward/record.url?scp=85066152914&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85066152914&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.9b00680
DO - 10.1021/acs.jpcb.9b00680
M3 - Article
C2 - 31059261
AN - SCOPUS:85066152914
VL - 123
SP - 4434
EP - 4442
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 20
ER -