Zeolites for the selective adsorption of sulfur hexafluoride

2015 ◽  
Vol 17 (27) ◽  
pp. 18121-18130 ◽  
Author(s):  
I. Matito-Martos ◽  
J. Álvarez-Ossorio ◽  
J. J. Gutiérrez-Sevillano ◽  
M. Doblaré ◽  
A. Martin-Calvo ◽  
...  
Keyword(s):  
Sulfur Hexafluoride ◽  
Molecular Level ◽  
Selective Adsorption ◽  
Molecular Simulations ◽  
Low Concentration

Molecular simulations have been used to investigate at the molecular level the suitability of zeolites with different topology on the adsorption, diffusion and separation of a nitrogen–sulfur hexafluoride mixture containing the latter at low concentration.

Atom-probe analysis of the solid-liquid interface

1995 ◽  
Vol 53 ◽  
pp. 676-677
Author(s):  
J.A. Panitz
Keyword(s):  
Molecular Level ◽  
Selective Adsorption ◽  
Electronic Devices ◽  
Atom Probe ◽  
Chemical Agent ◽  
Hostile Environment ◽  
Solid Interface ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Chemically Selective

The first few atomic layers of a solid can form a barrier between its interior and an often hostile environment. Although adsorption at the vacuum-solid interface has been studied in great detail, little is known about adsorption at the liquid-solid interface. Adsorption at a liquid-solid interface is of intrinsic interest, and is of technological importance because it provides a way to coat a surface with monolayer or multilayer structures. A pinhole free monolayer (with a reasonable dielectric constant) could lead to the development of nanoscale capacitors with unique characteristics and lithographic resists that surpass the resolution of their conventional counterparts. Chemically selective adsorption is of particular interest because it can be used to passivate a surface from external modification or change the wear and the lubrication properties of a surface to reflect new and useful properties. Immunochemical adsorption could be used to fabricate novel molecular electronic devices or to construct small, “smart”, unobtrusive sensors with the potential to detect a wide variety of preselected species at the molecular level. These might include a particular carcinogen in the environment, a specific type of explosive, a chemical agent, a virus, or even a tumor in the human body.

Studies of 4-arylthiazolylhydrazones derived from 1-indanones as Trypanosoma cruzi squalene epoxidase inhibitors by molecular simulations

2018 ◽  
Vol 16 (44) ◽  
pp. 8525-8536 ◽  
Author(s):  
Guido J. Noguera ◽  
Lucas E. Fabian ◽  
Elisa Lombardo ◽  
Liliana M. Finkielsztein
Keyword(s):  
Trypanosoma Cruzi ◽  
Molecular Level ◽  
Molecular Simulations ◽  
Squalene Epoxidase ◽  
Structural Requirements ◽  
First Time

We present for the first time a study at the molecular level of the T. cruzi SE and the structural requirements for its inhibition.

Cationic dye adsorption and separation at discrete molecular level: first example of an iron cluster with rapid and selective adsorption of methylene blue from aqueous system

2021 ◽  
Author(s):  
Muhammad Nadeem Akhtar ◽  
Mantasha I. ◽  
M. Shahid ◽  
Murad A. AlDamen ◽  
Muhammad Khalid ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Molecular Level ◽  
Selective Adsorption ◽  
Dye Adsorption ◽  
Aqueous System ◽  
Contaminated Water ◽  
Cationic Dye ◽  
Functional Material ◽  
Iron Cluster ◽  
System P

A novel Fe6 cluster was designed as a rare example of any discrete molecule as a highly efficient, selective and rapid functional material for the adsorption of cationic dyes, i.e. methylene blue (MB), from contaminated water bodies.

scholarly journals Coarse-grained molecular simulations of the binding of the SARS-CoV-2 spike protein RBD to the ACE2 receptor

2020 ◽  
Author(s):  
David De Sancho ◽  
José A. Gavira ◽  
Raul Pérez-Jiménez
Keyword(s):  
Bound States ◽  
Dynamic Behaviour ◽  
Molecular Level ◽  
Molecular Simulations ◽  
Bound State ◽  
Spike Protein ◽  
Coarse Grained ◽  
Receptor Binding Domain ◽  
Coarse Grained Model ◽  
Dynamic Description

AbstractSince it was first observed, the COVID-19 pandemic has created a global emergency for national health systems due to millions of confirmed cases and hundreds of thousands of deaths. At a molecular level, the bottleneck for the infection is the binding of the receptor binding domain (RBD) of the viral spike protein to ACE2, an enzyme exposed on human cell membranes. Several experimental structures of the ACE2:RBD complex have been made available, however they offer only a static description of the arrangements of the molecules in either the free or bound states. In order to gain a dynamic description of the binding process that is key to infection, we use molecular simulations with a coarse grained model of the RBD and ACE2. We find that binding occurs in an all-or-none way, without intermediates, and that even in the bound state, the RBD exhibits a considerably dynamic behaviour. From short equilibrium simulations started in the unbound state we provide snapshots that result in a tentative mechanism of binding. Our findings may be important for the development of drug discovery strategies that target the RBD.

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