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Diseño de la morfología de los cristales de polímeros porosos de coordinación por modulación de coordinación
Ayako Umemura1, Stéphane Diring, Shuhei Furukawa
1ERATO Kitagawa Integrated Pores Project, Japan Science and Technology Agency, Kyoto Research Park Bldg #3, Shimogyo-ku, Kyoto 600-8815, Japan.
Journal of the American Chemical Society
|August 25, 2011
Resumen
El diseño de la morfología cristalina del polímero de coordinación porosa (PCP) es clave para las propiedades del material. Este estudio utiliza la modulación de coordinación para controlar las formas de los cristales de PCP, lo que permite un crecimiento orientado en sustratos.
Área de la Ciencia:
- Ciencia de los materiales Ciencia de los materiales.
- La cristalografía es una técnica de cristalografía.
- Ingeniería Química Ingeniería Química.
Sus antecedentes:
- El control de la morfología cristalina (facetas expuestas) de los polímeros porosos de coordinación (PCP) mejora las propiedades del material como la catálisis y la formación de películas.
- La comprensión de los mecanismos de crecimiento de cristales es crucial pero desafiante para el control preciso de la morfología en PCPs.
Objetivo del estudio:
- Para diseñar la morfología cristalina de [Cu(3) ((btc) ((2))) ((n) utilizando la modulación de coordinación.
- Aclarar el papel de los moduladores en el crecimiento de los cristales y el desarrollo de la morfología.
- Para lograr un crecimiento orientado de PCPs en sustratos a través del control de la morfología.
Principales métodos:
- Modulación de coordinación empleada con ácido n-dodecanoico (ácido láurico) para influir en el crecimiento de los cristales.
- Se observaron transiciones morfológicas (octaedro-cuboctaedro-cubo) por variación de la concentración del modulador.
- Utilizó el modelado de grano grueso de Monte Carlo para determinar las energías de fijación y comprender los efectos del modulador en las direcciones de crecimiento (<100> y <111>).
Principales resultados:
- Se ha controlado con éxito la morfología cristalina de [Cu(3) ((btc) ((2))) ((n) ajustando la concentración de ácido láurico.
- Las simulaciones de Monte Carlo revelaron el papel crítico del modulador en la dirección de las facetas de crecimiento del cristal.
- Lograr morfologías cristalinas diseñadas con crecimiento orientado en sustratos desnudos.
Conclusiones:
- La modulación de coordinación es una estrategia eficaz para el diseño de la morfología cristalina de PCP.
- La comprensión de los mecanismos de crecimiento a través de la modelización permite un control preciso sobre la exposición de la faceta cristalina.
- El diseño de la morfología es importante para lograr orientaciones de cristal selectivas y propiedades de material a medida.
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