Solvent-Free Model for Self-Assembling Amphiphilic Cyclodextrins. An Off-Lattice Monte Carlo Approach in Two Dimensions
作者： Alessandro Patti , Roland Ramsch , Conxita Solans Marsà
DOI: 10.1021/JP212448Q
关键词:
摘要: By performing off-lattice Monte Carlo simulations in a two-dimensional space, we investigate the aggregation behavior of model Bouquet-shaped amphiphilic cyclodextrins. These molecules are able to self-assemble into variety supramolecular structures, such as micelles, vesicles, and long double-layered filaments. At high packing fractions, inverted micellar phases lamellar liquid crystals have also been observed. Despite number approximations restrictions imposed our model, where solution degrees freedom kept implicit only main physicochemical details considered, reproduce self-assembling cyclodextrins its essential most characteristic picture. The calculations cluster size distribution, density profiles, radial distribution functions permit characterization aggregates formed self-assembly process.
acs.org
core.ac.uk
manchester.ac.uk参考文章(74)
Sabelo D Mhlanga, Bhekie B Mamba, Rui W Krause, Tshepo J Malefetse, Removal of organic contaminants from water using nanosponge cyclodextrin polyurethanes Journal of Chemical Technology & Biotechnology. ,vol. 82, pp. 382- 388 ,(2007) , 10.1002/JCTB.1681
Ping Zhang, Ling Chang-Chun, Anthony W. Coleman, Hélène Parrot-Lopez, Hervé Galons, Formation of amphiphilic cyclodextrins via hydrophobic esterification at the secondary hydroxyl face Tetrahedron Letters. ,vol. 32, pp. 2769- 2770 ,(1991) , 10.1016/0040-4039(91)85081-F
Christine Cézard, Xavier Trivelli, Frédéric Aubry, Florence Djedaïni-Pilard, François-Yves Dupradeau, Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances Physical Chemistry Chemical Physics. ,vol. 13, pp. 15103- 15121 ,(2011) , 10.1039/C1CP20854C
Haiyang Zhang, Wei Feng, Cong Li, Tianwei Tan, Investigation of the Inclusions of Puerarin and Daidzin with β-Cyclodextrin by Molecular Dynamics Simulation Journal of Physical Chemistry B. ,vol. 114, pp. 4876- 4883 ,(2010) , 10.1021/JP907488J
Tohru Gemma, Akira Hatano, Tomonari Dotera, Monte Carlo Simulations of the Morphology of ABC Star Polymers Using the Diagonal Bond Method Macromolecules. ,vol. 35, pp. 3225- 3237 ,(2002) , 10.1021/MA001040Q
Josette Canceill, Ludovic Jullien, Liliane Lacombe, Jean-Marie Lehn, Channel‐Type Molecular Structures. Part 2. Synthesis of Bouquet‐Shaped Molecules Based on a β‐Cyclodextrin Core Helvetica Chimica Acta. ,vol. 75, pp. 791- 812 ,(1992) , 10.1002/HLCA.19920750315
Nicolas Taulier, Tigran V. Chalikian, Hydrophobic hydration in cyclodextrin complexation. Journal of Physical Chemistry B. ,vol. 110, pp. 12222- 12224 ,(2006) , 10.1021/JP062467N
Dominique Duchêne, Denis Wouessidjewe, Gilles Ponchel, Cyclodextrins and carrier systems. Journal of Controlled Release. ,vol. 62, pp. 263- 268 ,(1999) , 10.1016/S0168-3659(99)00046-2
Ping Zhang, H�l�ne Parrot-lopez, Pierre Tchoreloff, Adam Baszkin, Chang-chun Ling, Colette de Rango, Anthony W. Coleman, Self‐organizing systems based on amphiphilic cyclodextrin diesters Journal of Physical Organic Chemistry. ,vol. 5, pp. 518- 528 ,(1992) , 10.1002/POC.610050814
Fang-Yu Liu, Dane O. Kildsig, Ashim K. Mitra, Complexation of 6-ACYL-O-β-Cyclodextrin derivatives with steroids - effects of chain length and substitution degree Drug Development and Industrial Pharmacy. ,vol. 18, pp. 1599- 1612 ,(1992) , 10.3109/03639049209040889