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Castillo JM, Klos M, Jacobs K, et al. Characterization of alkylsilane self-assembled monolayers by molecular simulation. Langmuir. 2015;31(9):2630-8doi: 10.1021/la504178g.
Castillo, J. M., Klos, M., Jacobs, K., Horsch, M., & Hasse, H. (2015). Characterization of alkylsilane self-assembled monolayers by molecular simulation. Langmuir : the ACS journal of surfaces and colloids, 31(9), 2630-8. https://doi.org/10.1021/la504178g
Castillo, Juan Manuel, et al. "Characterization of alkylsilane self-assembled monolayers by molecular simulation." Langmuir : the ACS journal of surfaces and colloids vol. 31,9 (2015): 2630-8. doi: https://doi.org/10.1021/la504178g
Castillo JM, Klos M, Jacobs K, Horsch M, Hasse H. Characterization of alkylsilane self-assembled monolayers by molecular simulation. Langmuir. 2015 Mar 10;31(9):2630-8. doi: 10.1021/la504178g. Epub 2015 Feb 23. PMID: 25668124.
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Langmuir. 2015 Mar 10;31(9):2630-8. doi: 10.1021/la504178g. Epub 2015 Feb 23.

Characterization of alkylsilane self-assembled monolayers by molecular simulation.

Langmuir : the ACS journal of surfaces and colloids

Juan Manuel Castillo, Mischa Klos, Karin Jacobs, Martin Horsch, Hans Hasse

Affiliations

  1. Laboratory of Engineering Thermodynamics, Department of Mechanical and Process Engineering, University of Kaiserslautern , Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.

PMID: 25668124 DOI: 10.1021/la504178g

Abstract

Self-assembled monolayers (SAM) of dodecyltrichlorosilane (DTS) and octadecyltrichlorosilane (OTS) on silica are studied by molecular dynamics simulations at 298 K and 1 bar. The coverage (number of alkylsilane molecules per surface area) is systematically varied. The results yield insight into the properties of the alkylsilane SAMs, which complement experimental studies from the literature. Relationships are reported between thickness, tilt angle, and coverage of alkylsilane SAMs, which also hold for alkylsilanes other than DTS and OTS. They are interpreted based on the information on molecular ordering in the SAMs taken form the simulation data. System size and simulation time are much larger than in most former simulation works on the topic. This reduces the influence of the initial configuration as well as the periodic boundary conditions and hence minimizes the risk of artificial ordering. At the same time, more reliable statistics for the calculated properties can be provided. The evaluation of experimental data in the field is often based on strongly simplified models. The present simulation results suggest that some of these lead to errors, concerning the interpretation of experimental results, which could be avoided by introducing more realistic models.

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