Doadrio Villarejo, Antonio LuisSánchez Montero, JoséDoadrio Villarejo, Juan CarlosSalinas Sánchez, Antonio JesúsVallet Regí, María Dulce Nombre2023-06-192023-06-192014-09-01Doadrio Villarejo, A. L., Sánchez Montero, J., Doadrio Villarejo, J. C. et al. «A Molecular Model to Explain the Controlled Release from SBA-15 Functionalized with APTES». Microporous and Mesoporous Materials, vol. 195, septiembre de 2014, pp. 43-49. DOI.org (Crossref), https://doi.org/10.1016/j.micromeso.2014.04.019.1387-181110.1016/j.micromeso.2014.04.019https://hdl.handle.net/20.500.14352/35408RESEARCH ID M-3378-2014 (María Vallet Regí) ORCID 0000-0002-6104-4889 (María Vallet Regí) RESEARCH ID M-3316-2014 (Antonio Salinas Sánchez) ORCID 0000-0002-8408-3389 (Antonio Salinas Sánchez) ORCID 0000-0001-8380-4781 (Antonio Doadrio Villarejo)A molecular model with the approximate pore diameter of SBA-15 was constructed for the first time to investigate the effect of functionalize the matrix with 3-aminopropyl-triethoxy-silane (APTES) in the release of Chicago Sky Blue 6B (CSB). It was expected that the positively charged amino groups of APTES could interact with the negatively charged sulphonic groups of CSB allowing controlling the release process. Indeed the experimental study showed that the release kinetics of CSB from SBA-15-APTES is two orders of magnitude smaller than from native SBA-15. However molecular modelling calculations investigating the possible interactions of APTES and SBA-15 yield unexpected results. In the model including only the condensation between the silanol groups of SBA-15 and APTES, the calculated interaction energy of CSB was quite similar than with the model of native SBA-15. However when additional electrostatic interactions of the -NH2 groups of APTES with the mesoporous matrix were modelled the mesoporous channels underwent a considerable deformation. These results point to the structure deformation as the cause of the greater retention of CSB in SBA-15-APTES and warn about the special features of AFTES when used to functionalize mesoporous silica materials. The model built in this paper could be used to construct predictive models in analogous drug delivery systems. (C) 2014 Elsevier Inc. All rights reserved.engjournal articlehttps//doi.org/10.1016/j.micromeso.2014.04.019https://www.elsevier.com/open access546615.46Molecular modellingMesoporous SBA-15APTES functionalizationChicago Sky Blue 6BKinetics of releaseMaterialesQuímica inorgánica (Química)3312 Tecnología de Materiales2303 Química Inorgánica