Details
| Original language | English |
|---|---|
| Pages (from-to) | 405-413 |
| Number of pages | 9 |
| Journal | Pure and applied chemistry |
| Volume | 87 |
| Issue number | 4 |
| Publication status | Published - 1 Apr 2015 |
Abstract
Classical molecular dynamics (MD) study was performed in order to explain a different wettability of silanized silica-glass surfaces prepared by using two different precursors - dichlorodimethylsilane (DCDMS) and dimethyldiethoxysilane (DMDES), respectively. Whereas the modified surface prepared by DCDMS becomes hydrophobic (contact angle (CA) of water >90 ), DMDES-modified surface stays partially hydrophilic (CA ∼39 ). In order to explain the observed discrepancy, several models of surfaces of trydimite with different coating by (CH3)2-Si= units were constructed and treated by water nanodroplets in the MD simulations. The models of surfaces differ by a different degree of surface coverage and/or oligomerized (CH3)2-Si= units in a lateral dimension. The simulations showed that incomplete coverage leads to a decrease of the computed CA, whereas upon lateral oligomerization the CA increases. This variation of the CA is directly related to the accessible amount of the hydroxyl groups on the surfaces and can be a possible explanation of the difference in wettability between DCDMS- and DMDES-treated glass surfaces.
Keywords
- contact angle, molecular dynamics, Siloxanes, SSC-2014, surface modification, tridymite
ASJC Scopus subject areas
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In: Pure and applied chemistry, Vol. 87, No. 4, 01.04.2015, p. 405-413.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Wettability of organically coated tridymite surface - Molecular dynamics study
AU - Šolc, Roland
AU - Tunega, Daniel
AU - Gerzabek, Martin H.
AU - Woche, Susanne K.
AU - Bachmann, Jörg
N1 - Publisher Copyright: © 2015 IUPAC & De Gruyter. Copyright: Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/4/1
Y1 - 2015/4/1
N2 - Classical molecular dynamics (MD) study was performed in order to explain a different wettability of silanized silica-glass surfaces prepared by using two different precursors - dichlorodimethylsilane (DCDMS) and dimethyldiethoxysilane (DMDES), respectively. Whereas the modified surface prepared by DCDMS becomes hydrophobic (contact angle (CA) of water >90 ), DMDES-modified surface stays partially hydrophilic (CA ∼39 ). In order to explain the observed discrepancy, several models of surfaces of trydimite with different coating by (CH3)2-Si= units were constructed and treated by water nanodroplets in the MD simulations. The models of surfaces differ by a different degree of surface coverage and/or oligomerized (CH3)2-Si= units in a lateral dimension. The simulations showed that incomplete coverage leads to a decrease of the computed CA, whereas upon lateral oligomerization the CA increases. This variation of the CA is directly related to the accessible amount of the hydroxyl groups on the surfaces and can be a possible explanation of the difference in wettability between DCDMS- and DMDES-treated glass surfaces.
AB - Classical molecular dynamics (MD) study was performed in order to explain a different wettability of silanized silica-glass surfaces prepared by using two different precursors - dichlorodimethylsilane (DCDMS) and dimethyldiethoxysilane (DMDES), respectively. Whereas the modified surface prepared by DCDMS becomes hydrophobic (contact angle (CA) of water >90 ), DMDES-modified surface stays partially hydrophilic (CA ∼39 ). In order to explain the observed discrepancy, several models of surfaces of trydimite with different coating by (CH3)2-Si= units were constructed and treated by water nanodroplets in the MD simulations. The models of surfaces differ by a different degree of surface coverage and/or oligomerized (CH3)2-Si= units in a lateral dimension. The simulations showed that incomplete coverage leads to a decrease of the computed CA, whereas upon lateral oligomerization the CA increases. This variation of the CA is directly related to the accessible amount of the hydroxyl groups on the surfaces and can be a possible explanation of the difference in wettability between DCDMS- and DMDES-treated glass surfaces.
KW - contact angle
KW - molecular dynamics
KW - Siloxanes
KW - SSC-2014
KW - surface modification
KW - tridymite
UR - http://www.scopus.com/inward/record.url?scp=84927948679&partnerID=8YFLogxK
U2 - 10.1515/pac-2014-1103
DO - 10.1515/pac-2014-1103
M3 - Article
AN - SCOPUS:84927948679
VL - 87
SP - 405
EP - 413
JO - Pure and applied chemistry
JF - Pure and applied chemistry
SN - 0033-4545
IS - 4
ER -