Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and Molecular Dynamics Simulations

2018 ◽  
Vol 122 (28) ◽  
pp. 7122-7133 ◽  
Author(s):  
Tobias Klein ◽  
Wenchang Wu ◽  
Michael H. Rausch ◽  
Cédric Giraudet ◽  
Thomas M. Koller ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Liquid Structure ◽  
Fickian Diffusion ◽  
Dynamics Simulations

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

2015 ◽  
Vol 119 (27) ◽  
pp. 8583-8592 ◽  
Author(s):  
Thomas M. Koller ◽  
Andreas Heller ◽  
Michael H. Rausch ◽  
Peter Wasserscheid ◽  
Ioannis G. Economou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dissolved Gases ◽  
Dynamics Simulations

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.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11543-11553 ◽  
Author(s):  
Li Li ◽  
Deshuai Yang ◽  
Trevor R. Fisher ◽  
Qi Qiao ◽  
Zhen Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dynamics Simulations

Liquid Structure of 1-Propanol by Molecular Dynamics Simulations and X-Ray Scattering

2004 ◽  
Vol 33 (6/7) ◽  
pp. 797-809 ◽  
Author(s):  
Isao Akiyama ◽  
Masaya Ogawa ◽  
Keiichi Takase ◽  
Toshiyuki Takamuku ◽  
Toshio Yamaguchi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Ray Scattering
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