resumo
Classical MD simulations for surfactant-bromide-water solutions containing several organosilicate precursors show that the presence or absence of molecular-scale periodicity in the pore walls of PMOs is dictated by the strength of the surfactant micelle-organosilica interaction and by the relative flexibility and orientation of the organic linker.
palavras-chave
PERIODIC MESOPOROUS ORGANOSILICAS; MOLECULAR-DYNAMICS SIMULATION; SELF-ORGANIZATION; FRAMEWORKS; SILICA; SIEVES
categoria
Chemistry; Physics
autores
Futamura, R; Jorge, M; Gomes, JRB
nossos autores
José R. B. Gomes
Investigador PrincipalProjectos
Intelligent design of mesoporous organosilicas for adsorptive separation processes (PTDC/EQU-EQU/099423/2008)
Theoretical study of silicate chemistry in the synthesis of nanoporous materials (PTDC/QUI-QUI/109914/2009)
agradecimentos
The authors thank FCT and FEDER for programme Ciencia 2007 and for projects PTDC/EQU-EQU/099423/2008 and PTDC/QUI-QUI/109914/2009. Part of this work was carried out under the HPC-EUROPA2 project (project number: 228398) with the support of the European Commission - Capacities Area Research Infrastructures, and made use of the facilities of HECToR, the UK's national high-performance computing service, which is provided by UoE HPCx Ltd at the University of Edinburgh, Cray Inc and NAG Ltd, and funded by the Office of Science and Technology through EPSRC's High End Computing Programme.