Molecular dynamics of amphiphilic calixarene
نویسندگان
چکیده
منابع مشابه
Amphiphilic behavior of an apparently non-polar calixarene.
The self-assembly properties of a non-polar calixarene have been investigated at the air-water interface, in water and in the solid state showing that this molecule behaves as an amphiphilic molecule.
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Micellar shape change in an amphiphilic solution is investigated by a molecular dynamics simulation of coarse-grained semiflexible amphiphilic molecules with explicit solvent molecules. Our simulations show that a cylindrical micelle is obtained at small molecular rigidity while a disc-shaped micelle appears at large molecular rigidity. We find that most chains are in an extended conformation a...
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A calixarene-based supramolecular hydrogel with a porous network structure was successfully constructed via a hierarchical induced assembly strategy, showing reversible or irreversible gelation behaviors in response to several external stimuli including thermal, redox and ionic strength.
متن کاملSupramolecular stabilization of hydroxylamine TEMPOH by complexation with an amphiphilic calixarene.
In an ethanol/water mixture, the nitroxyl radical TEMPO abstracts a hydrogen atom from a phenolic OH group of the amphiphilic para-hexanoylcalix[4]arene, and the hydroxylamine TEMPOH formed yields a stable inclusion complex with another molecule of the calixarene.
متن کاملInvestigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
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ژورنال
عنوان ژورنال: Arkivoc
سال: 2003
ISSN: 1551-7012
DOI: 10.3998/ark.5550190.0004.814