Molecular-shape selectivity by molecular gel-forming compounds: bioactive and shape-constrained isomers through the integration and orientation of weak interaction sites

2011 ◽  
Vol 47 (37) ◽  
pp. 10341 ◽  
Author(s):  
Abul K. Mallik ◽  
Hongdeng Qiu ◽  
Tsuyoshi Sawada ◽  
Makoto Takafuji ◽  
Hirotaka Ihara
Keyword(s):  
Weak Interaction ◽  
Shape Selectivity ◽  
Molecular Shape ◽  
Interaction Sites

scholarly journals Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions

Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 608 ◽  
Author(s):  
Harry Cárdenas ◽  
Erich Müller
Keyword(s):  
Decisive Role ◽  
Molecular Shape ◽  
Type I ◽  
Surface Strength ◽  
Bulk Fluid ◽  
Self Diffusion ◽  
Interaction Sites ◽  
Adsorbed Phase ◽  
Dynamics Simulations ◽  
And Diffusion

We report on molecular simulations of model fluids composed of three tangentially bonded Lennard-Jones interaction sites with three distinct morphologies: a flexible “pearl-necklace” chain, a rigid “stiff” linear configuration, and an equilateral rigid triangular ring. The adsorption of these three models in cylindrical pores of diameters 1, 2, and 3 nm and with varying solid–fluid strength was determined by direct molecular dynamics simulations, where a sample pore was placed in contact with a bulk fluid. Adsorption isotherms of Type I, V, and H1 were obtained depending on the choice of pore size and solid–fluid strength. Additionally, the bulk-phase equilibria, the nematic order parameter of the adsorbed phase, and the self-diffusion coefficient in the direction of the pore axis were examined. It was found that both the molecular shape and the surface attractions play a decisive role in the shape of the adsorption isotherm. In general, the ring molecules showed a larger adsorption, while the fully flexible model showed the smallest adsorption. Morphology and surface strength were found to have a lesser effect on the diffusion of the molecules. An exceptional high adsorption and diffusion, suggesting an enhanced permeability, was observed for the linear stiff molecules in ultraconfinement, which was ascribed to a phase transition of the adsorbed fluid into a nematic liquid crystal.

Molecular shape selectivity of ZSM-5, modified ZSM-5 and ZSM-11 type zeolites

1981 ◽  
Vol 72 (0) ◽  
pp. 331-344 ◽  
Author(s):  
Eric G. Derouane ◽  
Pierre Dejaifve ◽  
Zélimir Gabelica ◽  
Jacques C. Védrine
Keyword(s):  
Shape Selectivity ◽  
Molecular Shape

Molecular orientation of gel forming compounds and their effect on molecular-shape selectivity in liquid chromatography

2014 ◽  
Vol 1324 ◽  
pp. 149-154 ◽  
Author(s):  
Abul K. Mallik ◽  
Sudhina Guragain ◽  
Hiroshi Hachisako ◽  
Mohammed Mizanur Rahman ◽  
Makoto Takafuji ◽  
...  
Keyword(s):  
Liquid Chromatography ◽  
Molecular Orientation ◽  
Shape Selectivity ◽  
Molecular Shape

Molecular Shape Selectivity for Polycyclic Aromatic Compounds on a Core–Shell Octadecylsilica Stationary Phase at Subambient Column Temperatures

2013 ◽  
Vol 76 (15-16) ◽  
pp. 921-927 ◽  
Author(s):  
Takafumi Kimura ◽  
Hatsuichi Ohta ◽  
Koichi Wada ◽  
Kiyokatsu Jinno ◽  
Ikuo Ueta ◽  
...  
Keyword(s):  
Stationary Phase ◽  
Aromatic Compounds ◽  
Shape Selectivity ◽  
Molecular Shape ◽  
Polycyclic Aromatic Compounds ◽  
Core Shell ◽  
Polycyclic Aromatic

Molecular shape selectivity of hydrotalcite in mixed aldol condensations of aldehydes and ketones

2008 ◽  
Vol 285 (1-2) ◽  
pp. 150-154 ◽  
Author(s):  
Jaroslav Červený ◽  
Jana Šplíchalová ◽  
Petr Kačer ◽  
František Kovanda ◽  
Marek Kuzma ◽  
...  
Keyword(s):  
Shape Selectivity ◽  
Molecular Shape ◽  
Aldehydes And Ketones

scholarly journals Conformational Effect of Silica-supported Poly(octadecyl acrylate) on Molecular-Shape Selectivity of Polycyclic Aromatic Hydrocarbons in RP-HPLC

2004 ◽  
Vol 20 (12) ◽  
pp. 1681-1685 ◽  
Author(s):  
Makoto TAKAFUJI ◽  
Megumi FUKUI ◽  
Hamid R. ANSARIAN ◽  
Mahnaz DERAKHSHAN ◽  
Atsuomi SHUNDO ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Shape Selectivity ◽  
Molecular Shape ◽  
Rp Hplc ◽  
Conformational Effect ◽  
Polycyclic Aromatic
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