Daniël P Faasen1, Ahmed Jarray2, Harold J W Zandvliet3, E Stefan Kooij4, Wojciech Kwiecinski5. 1. Physics of Interfaces and Nanomaterials Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, the Netherlands. Electronic address: d.p.faasen@utwente.nl. 2. Multi Scale Mechanics (MSM), MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, the Netherlands. Electronic address: a.jarray@utwente.nl. 3. Physics of Interfaces and Nanomaterials Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, the Netherlands. Electronic address: h.j.w.zandvliet@utwente.nl. 4. Physics of Interfaces and Nanomaterials Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, the Netherlands. Electronic address: e.s.kooij@utwente.nl. 5. Physics of Interfaces and Nanomaterials Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, the Netherlands. Electronic address: w.kwiecinski@utwente.nl.
Abstract
HYPOTHESIS: The Hansen Solubility Parameters (HSP) derived from Molecular Dynamics (MD) simulations can be used as a fast approach to predict surfactants adsorption on a solid surface. Experiments and simulations: We focused on the specific case of siloxane-based surfactants adsorption on silicon oxide surface (SiO2), encountered in inkjet printing processes. A simplified atomistic model of the SiO2 surface was designed to enable the computation of its solubility parameter using MD, and to subsequently determine the interactions of the SiO2 surface with the siloxane-based surfactant and the various solvents employed. Surfactant adsorption was characterized experimentally using contact angle goniometry, ellipsometry, XPS and AFM. FINDINGS: Comparison of the numerical results with experiments showed that the HSP theory allows to identify the range of solvents that are likely to prevent surfactant adsorption on the SiO2 surface. The proposed approach indicates that polar solvents, such as acetone and triacetin, which are strongly attracted to the silicon oxide surface might form a shield that prevents siloxane-based surfactants adsorption. This simple approach, can guide the selection of adequate solvents for surfaces and surfactants with specific chemical structures, providing opportunities for controlling interfacial adsorption.
HYPOTHESIS: The Hansen Solubility Parameters (HSP) derived from Molecular Dynamics (MD) simulations can be used as a fast approach to predict surfactants adsorption on a solid surface. Experiments and simulations: We focused on the specific case of siloxane-based surfactants adsorption on silicon oxide surface (SiO2), encountered in inkjet printing processes. A simplified atomistic model of the SiO2 surface was designed to enable the computation of its solubility parameter using MD, and to subsequently determine the interactions of the SiO2 surface with the siloxane-based surfactant and the various solvents employed. Surfactant adsorption was characterized experimentally using contact angle goniometry, ellipsometry, XPS and AFM. FINDINGS: Comparison of the numerical results with experiments showed that the HSP theory allows to identify the range of solvents that are likely to prevent surfactant adsorption on the SiO2 surface. The proposed approach indicates that polar solvents, such as acetone and triacetin, which are strongly attracted to the silicon oxide surface might form a shield that prevents siloxane-based surfactants adsorption. This simple approach, can guide the selection of adequate solvents for surfaces and surfactants with specific chemical structures, providing opportunities for controlling interfacial adsorption.