scholarly journals The Analogs of Hofmann Type Clathrate Formed between Diammine-or Diaminemetal(II) Tetracyanometallate(II) Host and Aromatic Guest Molecule

1978 ◽  
Vol 51 (2) ◽  
pp. 488-491 ◽  
Author(s):  
Toschitake Iwamoto ◽  
Mamoru Kiyoki ◽  
Yutaka Ohtsu ◽  
Yasuko Takeshige-Kato
Keyword(s):  
Guest Molecule ◽  
Aromatic Guest

scholarly journals An atomistic view on liquid phase adsorption

2021 ◽  
Author(s):  
Hamzeh Kraus ◽  
Niels Hansen
Keyword(s):  
Liquid Phase ◽  
Adsorption Isotherms ◽  
Guest Molecule ◽  
Md Simulations ◽  
Empirical Models ◽  
Silica Support ◽  
Free Energies ◽  
Liquid Phase Adsorption ◽  
Molecular Interpretation ◽  
Aromatic Guest

Abstract The effect of immobilized β-cyclodextrin (bCD) molecules inside a mesoporous silica support on the uptake of benzene and p-nitrophenol from aqueous solution was investigated using all-atom molecular dynamics (MD) simulations. The calculated adsorption isotherms are discussed with respect to the free energies of binding for a 1:1 complex of bCD and the aromatic guest molecule. The adsorption capacity of the bCDcontaining material significantly exceeds the amount corresponding to a 1:1 binding scenario, in agreement with experimental observations for benzene adsorption. The demonstrated feasibility of classical all-atom MD simulations to calculate liquid phase adsorption isotherms paves the way to a molecular interpretation of experimental data that are too complex to be described by empirical models.

Electron transfers in graphitized HZSM-5 zeolite

2020 ◽  
Author(s):  
Alain Moissette ◽  
Isabelle Gener-Batonneau ◽  
Matthieu Hureau ◽  
Ludovic Pinard ◽  
Hervé Vezin ◽  
...  
Keyword(s):  
Guest Molecule ◽  
Zeolite P ◽  
Electron Transfers

In the present work, we report the electron transfers occurring after ionization of the guest molecule of t-stilbene incorporated in graphitized HZSM-5 zeolite and we compare these results with the...

scholarly journals Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

2020 ◽  
Vol 11 (1) ◽  
pp. 282
Author(s):  
Yogeshwaran Krishnan ◽  
Mohammad Reza Ghaani ◽  
Arnaud Desmedt ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Energy Barrier ◽  
Guest Molecule ◽  
Arrhenius Equation ◽  
Dynamics Simulation ◽  
Type Ii ◽  
Large Cage ◽  
Guest Molecules ◽  
Simulation Time ◽  
Average Occupancy

The inter-cage hopping in a type II clathrate hydrate with different numbers of H2 and D2 molecules, from 1 to 4 molecules per large cage, was studied using a classical molecular dynamics simulation at temperatures of 80 to 240 K. We present the results for the diffusion of these guest molecules (H2 or D2) at all of the different occupations and temperatures, and we also calculated the activation energy as the energy barrier for the diffusion using the Arrhenius equation. The average occupancy number over the simulation time showed that the structures with double and triple large-cage H2 occupancy appeared to be the most stable, while the small cages remained with only one guest molecule. A Markov model was also calculated based on the number of transitions between the different cage types.

scholarly journals Guest Molecule-Responsive Functional Calcium Phosphonate Frameworks for Tuned Proton Conductivity

2014 ◽  
Vol 136 (15) ◽  
pp. 5731-5739 ◽  
Author(s):  
Montse Bazaga-García ◽  
Rosario M. P. Colodrero ◽  
Maria Papadaki ◽  
Piotr Garczarek ◽  
Jerzy Zoń ◽  
...  
Keyword(s):  
Proton Conductivity ◽  
Guest Molecule

scholarly journals Solid‐State Umbrella‐type Inversion of a VO 5 Square‐Pyramidal Unit in a Bowl‐type Dodecavanadate Induced by Insertion and Elimination of a Guest Molecule

2018 ◽  
Vol 57 (49) ◽  
pp. 16051-16055 ◽  
Author(s):  
Yuji Kikukawa ◽  
Kensuke Seto ◽  
Sayaka Uchida ◽  
Sho Kuwajima ◽  
Yoshihito Hayashi
Keyword(s):  
Solid State ◽  
Guest Molecule

scholarly journals Photothermally Controlled Methotrexate Release System Using β-Cyclodextrin and Gold Nanoparticles

Nanomaterials ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 985
Author(s):  
Nataly Silva ◽  
Ana Riveros ◽  
Nicolás Yutronic ◽  
Erika Lang ◽  
Boris Chornik ◽  
...  
Keyword(s):  
Gold Nanoparticles ◽  
Controlled Release ◽  
Energy Dissipation ◽  
Ternary System ◽  
Cell Viability ◽  
Inclusion Compound ◽  
Chemical Method ◽  
Guest Molecule ◽  
Laser Wavelength ◽  
Local Energy

The inclusion compound (IC) of cyclodextrin (CD) containing the antitumor drug Methotrexate (MTX) as a guest molecule was obtained to increase the solubility of MTX and decrease its inherent toxic effects in nonspecific cells. The IC was conjugated with gold nanoparticles (AuNPs), obtained by a chemical method, creating a ternary intelligent delivery system for MTX molecules, based on the plasmonic properties of the AuNPs. Irradiation of the ternary system, with a laser wavelength tunable with the corresponding surface plasmon of AuNPs, causes local energy dissipation, producing the controlled release of the guest from CD cavities. Finally, cell viability was evaluated using MTS assays for β-CD/MTX and AuNPs + β-CD/MTX samples, with and without irradiation, against HeLa tumor cells. The irradiated sample of the ternary system AuNPs + β-CD/MTX produced a diminution in cell viability attributed to the photothermal release of MTX.

scholarly journals Skyrmion Lattices in Chiral Metal–organic Frameworks

2020 ◽  
Author(s):  
Emma Wolpert ◽  
François-Xavier Coudert ◽  
Andrew Goodwin
Keyword(s):  
Simple Model ◽  
Data Storage ◽  
Guest Molecule ◽  
Metal Organic Frameworks ◽  
Orientational Order ◽  
Phase Behaviour ◽  
Smart Devices ◽  
Winding Number ◽  
Metal Organic ◽  
Dynamics Simulations

<p>Skyrmions are knot-like topologically-protected objects of use in data storage and low-energy smart devices. They can be generated by applying a magnetic field to certain chiral ferromagnets, with the knotted state involving a curling of the underlying magnetisation to give a nonzero winding number. Here we explore the possibility that chiral metal–organic frameworks (MOFs) might in principle host skyrmionic phases—realised not through the winding of magnetic spins but through that of guest molecule orientations. We propose a simple model for the interactions governing guest orientational order in chiral MOFs, with uniaxial strain acting as conjugate field. Using Monte Carlo simulations we show that this model gives a rich phase behaviour that includes molecular skyrmion crystals. <i>Ab initio</i> molecular dynamics simulations carried out for a candidate chiral MOF of tractable complexity demonstrate that our simple model effectively captures its underlying energetics. Our results suggest that skyrmionic states may indeed be realisable in MOFs and related porous media and may even arise spontaneously in thin-film samples.</p>

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