Impact of chain length, temperature, and humidity on the growth of long alkyltrichlorosilane self-assembled monolayers

Desbief, Simon; Patrone, Lionel; Goguenheim, D.; Guérin, David; Vuillaume, D.

doi:10.1039/c0cp01382j

Cited by 41 publications

(53 citation statements)

References 48 publications

(52 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The typical concentration of silanes for monolayer formation is small (10 -4 to 10 -2 M) 1,20,24 . In order to mimic the silica substrate being exposed to bulk solution, we created a methodology where silane molecules can be inserted into a "source region" of the simulation box, located away from the surface.…”

Section: Discussionmentioning

confidence: 99%

“…Following hydroxylation, the remaining water molecules are removed. This emulates the vacuum and nitrogen drying techniques used in experiments 20,34 . Experimentally, the concentration of silanol on the surface of amorphous silica reaches a value of 4.9/nm 2 after vacuum drying 36 at 180-200 °C to remove physisorbed water.…”

Section: Preparation Of Silica Surfacementioning

confidence: 99%

“…Typical silanization processes 1,4,9,20,39 for monolayer coatings use a low concentration of silane to limit self-oligomerization prior to deposition. Monolayer coverage occurs by diffusion of the silane from the solution to the surface, where condensation occurs.…”

Section: Silanization Proceduresmentioning

confidence: 99%

“…In order to mimic the effects of molecules diffusing to the surface from a large reservoir of solution, a region of the simulation box is maintained at constant concentration by periodically removing and inserting molecules. This allows for the surface to be densely grafted by alkoxysilanes, while maintaining the low concentration of silane in silanization processes 20,24 . The influence of grafting density on the morphology of silane films chemisorbed to silica surface are investigated.…”

Section: Introductionmentioning

confidence: 99%

“…Specifically, the mechanisms of chemisorption of alkoxysilanes to silica substrates remain unclear. Controllably generating monolayers with complete bonding to and coverage 20 of the surface remains a challenge. The chemisorption of silanes to silica substrates occurs through condensation with hydrolyzed silicons 21 and strained siloxane rings 22 on the surface.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes

2016

View full text Add to dashboard Cite

Abstract:We perform reactive molecular dynamics simulations of monolayer formation by silanes on hydroxylated silica substrates. Solutions composed of alkylmethoxysilanes or alkylhydroxysilanes in hexane are placed in contact with a hydroxylated silica surface and simulated using a reactive force field (ReaxFF). In particular, we have modeled the deposition of butyl-, octyl-, and dodecyltrimethoxysilane to observe the dependence of alkylsilyl chain length on monolayer formation. We additionally modeled silanization using dodecyltrihydroxysilane, which allows for the comparison of two grafting mechanisms of alkoxysilanes: (1) direct condensation of alkoxysilane with surface bound silanols, and (2) a two-step hydrolysiscondensation mechanism. In order to emulate an infinite reservoir of reactive solution far away from the substrate, we have developed a method in which new precursor molecules are periodically added to a region of the simulation box located away from the surface. It is determined that the contact angle of alkyl tails bound to the surface is dependent on their grafting density. During the early stages of grafting alkoxy-and hydroxysilanes to the substrate, a preference is shown for silanes to condense with silanols further from the substrate surface, and also nearby to neighboring surface-bound silanols. The kinetics of silica silanization by hydroxysilanes were observed to be much faster than methoxysilanes. However, the as-deposited hydroxysilane monolayers show similar morphological characteristics as those formed by methoxysilanes.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Preparation Of Silica Surfacementioning

confidence: 99%

Section: Silanization Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes

2016

View full text Add to dashboard Cite

show abstract

Kovalente Oberflächenmodifikationen von Oxiden

Pujari

Scheres²,

Marcelis

et al. 2014

Angewandte Chemie

View full text Add to dashboard Cite

Die Modifizierung von Oberflächen durch robuste Abscheidung einer Deckschicht bietet eine hervorragende Möglichkeit, die Eigenschaften eines sterisch anspruchsvollen Substrats auf die eigenen Interessen abzustimmen. Eine solche Kontrolle über die Oberflächeneigenschaften gewinnt immer mehr an Bedeutung mit der stetigen Verkleinerung aktiver Bestandteile in allen möglichen optoelektronischen Geräten ebenso wie mit dem entsprechend größeren Oberfläche/Volumen‐Verhältnis. Eine relevante einzustellende Eigenschaft ist z. B. das Ausmaß, in dem eine Oberfläche durch Wasser oder Öl benetzt wird. Zudem besteht für Anwendungen in der Biosensorik ein wachsendes Interesse an “romantischen Oberflächen” – Oberflächen, die alle möglichen biologischen Entitäten abweisen, mit einer Ausnahme, die von ihnen stark gebunden wird. Solche Systeme erfordern eine nachhaltige wie auch hochspezifische Einstellung der Oberflächeneigenschaften. Dieser Aufsatz erläutert eine Vorgehensweise für die Herstellung widerstandsfähiger Oberflächenmodifikationen an Oxiden, nämlich die kovalente Anbindung von Monoschichten.

show abstract

Covalent Surface Modification of Oxide Surfaces

Scheres²,

et al. 2014

View full text Add to dashboard Cite

The modification of surfaces by the deposition of a robust overlayer provides an excellent handle with which to tune the properties of a bulk substrate to those of interest. Such control over the surface properties becomes increasingly important with the continuing efforts at down-sizing the active components in optoelectronic devices, and the corresponding increase in the surface area/volume ratio. Relevant properties to tune include the degree to which a surface is wetted by water or oil. Analogously, for biosensing applications there is an increasing interest in so-called "romantic surfaces": surfaces that repel all biological entities, apart from one, to which it binds strongly. Such systems require both long lasting and highly specific tuning of the surface properties. This Review presents one approach to obtain robust surface modifications of the surface of oxides, namely the covalent attachment of monolayers.

show abstract

Impact of chain length, temperature, and humidity on the growth of long alkyltrichlorosilane self-assembled monolayers

Cited by 41 publications

References 48 publications

Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes

Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes

Kovalente Oberflächenmodifikationen von Oxiden

Covalent Surface Modification of Oxide Surfaces

Contact Info

Product

Resources

About