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Mesoporous silica SBA-15 particles were synthesized in order to evaluate their effectiveness as encapsulating agents for a commercial biocide composed of a mixture of methylisothiazolinone and chloromethylisothiazolinone (MIT/CMIT). Three powdered samples of silica particles having different textural properties, sizes and morphologies were hydrothermally obtained and then characterized by SEM, TEM, SAXS, and nitrogen adsorption–desorption measurements. Adsorption of the biocide on the prepared materials was investigated, and the results showed that adsorption capacities increase as the particle size becomes smaller. Higher biocide amounts were also retained on particles having increased pore size and pore volume. Additionally, a most probable interaction mechanism between MIT/CMIT and SBA-15 is proposed on the basis of molecular modeling calculations. The theoretical approach indicates that two adsorption geometries with comparable minimum levels of strength can be adopted by the biocide: planar adsorption when the biocide molecule rings are adsorbed on the silica surface and vertical adsorption when the O atom of the MIT/CMIT interacts with the H atom of silanols. Fil: Mardones, Lucas Emanuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; Argentina Fil: Legnoverde, María Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; Argentina Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina Fil: Basaldella, Elena Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas ; Argentina |
