Solvent-Free Model for Self-Assembling Amphiphilic Cyclodextrins. An Off-Lattice Monte Carlo Approach in Two Dimensions

Solvent-Free Model for Self-Assembling Amphiphilic Cyclodextrins. An Off-Lattice Monte Carlo Approach in Two Dimensions

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 a variety of supramolecular structures, such as micelles, vesicles, and long double-...

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Bibliographic Details
Published in:The journal of physical chemistry. B Vol. 116; no. 9; pp. 2687 - 2695
Main Authors: Patti, Alessandro, Ramsch, Roland, Marsà, Conxita Solans
Format: Journal Article
Language:English
Published: United States American Chemical Society 08-03-2012
Subjects:
Computer simulation
Cyclodextrins
Cyclodextrins - chemistry
Density
Filaments
Mathematical models
Models, Theoretical
Monte Carlo Method
Monte Carlo methods
Self assembly
Solvents - chemistry
Two dimensional
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Summary: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 a variety of supramolecular structures, such as micelles, vesicles, and long double-layered filaments. At high packing fractions, inverted micellar phases and lamellar liquid crystals have also been observed. Despite the number of approximations and restrictions imposed in our model, where the solution degrees of freedom are kept implicit and only the main physicochemical details are considered, we are able to reproduce the self-assembling behavior of amphiphilic cyclodextrins in its essential and most characteristic picture. The calculations of the cluster size distribution, density profiles, and radial distribution functions permit the characterization of the aggregates formed in the self-assembly process.
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ISSN:1520-6106
1520-5207
DOI:10.1021/jp212448q