Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy

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  • Universität für Bodenkultur Wien (BOKU)
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OriginalspracheEnglisch
Aufsatznummer155680
FachzeitschriftApplied surface science
Jahrgang611
Frühes Online-Datum15 Nov. 2022
PublikationsstatusVeröffentlicht - 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.

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Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy. / Tunega, Daniel; Šolc, Roland; Grančič, Peter et al.
in: Applied surface science, Jahrgang 611, 155680, 15.02.2023.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Tunega D, Šolc R, Grančič P, Gerzabek MH, Goebel MO, Guggenberger G et al. Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy. Applied surface science. 2023 Feb 15;611:155680. Epub 2022 Nov 15. doi: 10.1016/j.apsusc.2022.155680
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title = "Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy",
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",
author = "Daniel Tunega and Roland {\v S}olc and Peter Gran{\v c}i{\v c} and Gerzabek, {Martin H.} and Goebel, {Marc Oliver} and Georg Guggenberger and J{\"o}rg Bachmann and Woche, {Susanne K.}",
note = "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. ",
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Download

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

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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 -

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