Molecular dynamics simulations of the depolarized light scattering spectra of liquid OCS in comparison with experiment and simulations of CO2and CS2

1994 ◽  
Vol 100 (9) ◽  
pp. 6318-6330 ◽  
Author(s):  
H. Stassen ◽  
Th. Dorfmüller ◽  
B. M. Ladanyi
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Molecular Dynamics Simulations ◽  
Comparison With Experiment ◽  
Scattering Spectra ◽  
Dynamics Simulations ◽  
Depolarized Light Scattering

scholarly journals Aggregation behavior of amphiphilic cyclodextrins in a nonpolar solvent: evidence of large-scale structures by atomistic molecular dynamics simulations and solution studies

2016 ◽  
Vol 12 ◽  
pp. 73-80 ◽  
Author(s):  
Giuseppina Raffaini ◽  
Fabio Ganazzoli ◽  
Antonino Mazzaglia
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Large Scale Structures ◽  
Modified Cyclodextrins ◽  
Solution Studies ◽  
Dynamics Simulations ◽  
Supramolecular Aggregates

Chemically modified cyclodextrins carrying both hydrophobic and hydrophilic substituents may form supramolecular aggregates or nanostructures of great interest. These systems have been usually investigated and characterized in water for their potential use as nanocarriers for drug delivery, but they can also aggregate in apolar solvents, as shown in the present paper through atomistic molecular dynamics simulations and dynamic light scattering measurements. The simulations, carried out with a large number of molecules in vacuo adopting an unbiased bottom-up approach, suggest the formation of bidimensional structures with characteristic length scales of the order of 10 nm, although some of these sizes are possibly affected by the assumed periodicity of the simulation cell, in particular at longer lengths. In any case, these nanostructures are stable at least from the kinetic viewpoint for relatively long times thanks to the large number of intermolecular interactions of dipolar and dispersive nature. The dynamic light scattering experiments indicate the presence of aggregates with a hydrodynamic radius of the order of 80 nm and a relatively modest polydispersity, even though smaller nanometer-sized aggregates cannot be fully ruled out. Taken together, these simulation and experimental results indicate that amphiphilically modified cyclodextrins do also form large-scale nanoaggregates even in apolar solvents.

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