Details
| Original language | English |
|---|---|
| Article number | 155680 |
| Journal | Applied surface science |
| Volume | 611 |
| Early online date | 15 Nov 2022 |
| Publication status | Published - 15 Feb 2023 |
Abstract
Complexity of organic coatings on soil mineral particles hampers identification of the contribution of individual compounds to soil wettability. This study focused on the impact of different organic coatings on surface wettability by using dimethyl(DMS)-, aminopropyl(APS)-, and octadecyl(ODS)-siloxane coated glass slides prepared by reaction with organosilanes. Surfaces were examined for experimental contact angle (CAexp) and coating thickness (texp) determined by X-ray photoelectron spectroscopy. Molecular dynamics simulations (MDS) were performed on models with a water nanodroplet in contact with the (0 0 1) surface of tridymite coated by DMS, APS, and ODS monolayers. Chain length, polarity of terminal group, and coating density were found as the main factors determining surface wettability. Calculated CAMDS for DMS and APS coatings were distinctly < 90°, while CAMDS for ODS was > 90°. The main factor for small CAMDS was the polarity of the terminal amino group for APS, and the short alkyl chain for DMS. Measured CAexp was ≥ 90° with texp ≥ 1 nm for all coatings, except for the sample prepared with dimethyldiethoxysilane. This hinted a more complex surface coating with a multilayer arrangement. The results showed that combined MDS and experimental results from well-defined model systems will contribute to a better understanding of factors determining soil wettability.
Keywords
- Contact angle, Molecular dynamics simulation, Siloxane, X-ray photoelectron spectroscopy
ASJC Scopus subject areas
- Chemistry(all)
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 611, 155680, 15.02.2023.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy
AU - Tunega, Daniel
AU - Šolc, Roland
AU - Grančič, Peter
AU - Gerzabek, Martin H.
AU - Goebel, Marc Oliver
AU - Guggenberger, Georg
AU - Bachmann, Jörg
AU - Woche, Susanne K.
N1 - Funding Information: The authors are grateful for the financial support from the Austrian Science Fund, project No. P20893-N19, and the German Research Foundation , Priority Program SPP 1315 , Project No. GE 1676/1-1 and BA 1359/9 . We also acknowledge the technical support and computer time at the Vienna Scientific Cluster. We thank M.B. Kirkham for the language correction.
PY - 2023/2/15
Y1 - 2023/2/15
N2 - Complexity of organic coatings on soil mineral particles hampers identification of the contribution of individual compounds to soil wettability. This study focused on the impact of different organic coatings on surface wettability by using dimethyl(DMS)-, aminopropyl(APS)-, and octadecyl(ODS)-siloxane coated glass slides prepared by reaction with organosilanes. Surfaces were examined for experimental contact angle (CAexp) and coating thickness (texp) determined by X-ray photoelectron spectroscopy. Molecular dynamics simulations (MDS) were performed on models with a water nanodroplet in contact with the (0 0 1) surface of tridymite coated by DMS, APS, and ODS monolayers. Chain length, polarity of terminal group, and coating density were found as the main factors determining surface wettability. Calculated CAMDS for DMS and APS coatings were distinctly < 90°, while CAMDS for ODS was > 90°. The main factor for small CAMDS was the polarity of the terminal amino group for APS, and the short alkyl chain for DMS. Measured CAexp was ≥ 90° with texp ≥ 1 nm for all coatings, except for the sample prepared with dimethyldiethoxysilane. This hinted a more complex surface coating with a multilayer arrangement. The results showed that combined MDS and experimental results from well-defined model systems will contribute to a better understanding of factors determining soil wettability.
AB - Complexity of organic coatings on soil mineral particles hampers identification of the contribution of individual compounds to soil wettability. This study focused on the impact of different organic coatings on surface wettability by using dimethyl(DMS)-, aminopropyl(APS)-, and octadecyl(ODS)-siloxane coated glass slides prepared by reaction with organosilanes. Surfaces were examined for experimental contact angle (CAexp) and coating thickness (texp) determined by X-ray photoelectron spectroscopy. Molecular dynamics simulations (MDS) were performed on models with a water nanodroplet in contact with the (0 0 1) surface of tridymite coated by DMS, APS, and ODS monolayers. Chain length, polarity of terminal group, and coating density were found as the main factors determining surface wettability. Calculated CAMDS for DMS and APS coatings were distinctly < 90°, while CAMDS for ODS was > 90°. The main factor for small CAMDS was the polarity of the terminal amino group for APS, and the short alkyl chain for DMS. Measured CAexp was ≥ 90° with texp ≥ 1 nm for all coatings, except for the sample prepared with dimethyldiethoxysilane. This hinted a more complex surface coating with a multilayer arrangement. The results showed that combined MDS and experimental results from well-defined model systems will contribute to a better understanding of factors determining soil wettability.
KW - Contact angle
KW - Molecular dynamics simulation
KW - Siloxane
KW - X-ray photoelectron spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85142324504&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2022.155680
DO - 10.1016/j.apsusc.2022.155680
M3 - Article
AN - SCOPUS:85142324504
VL - 611
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 155680
ER -