Force Spectroscopy of Metal-Crown Ether Multivalency: Effect of Local Environments on Energy Landscape and Sensing Kinetics

2015 ◽  
Vol 54 (32) ◽  
pp. 9213-9217 ◽  
Author(s):  
Ting-Yang Kuo ◽  
Wei-Hsiang Tseng ◽  
Chun-hsien Chen
Keyword(s):  
Crown Ether ◽  
Energy Landscape ◽  
Force Spectroscopy ◽  
Local Environments

Fast-ion conduction and local environments in BIMEVOX

2021 ◽  
Vol 379 (2211) ◽  
Author(s):  
Harry J. Stroud ◽  
Chris E. Mohn ◽  
Jean-Alexis Hernandez ◽  
Neil L. Allan
Keyword(s):  
Density Functional ◽  
Energy Landscape ◽  
Diffusion Mechanism ◽  
Ion Conduction ◽  
Functional Theory ◽  
Ion Conductor ◽  
Local Environments ◽  
Fast Ion Conductor ◽  
Fast Ion ◽  
Oxide Ions

The energy landscape of the fast-ion conductor Bi 4 V 2 O 11 is studied using density functional theory. There are a large number of energy minima, dominated by low-lying thermally accessible configurations in which there are equal numbers of oxygen vacancies in each vanadium–oxygen layer, a range of vanadium coordinations and a large variation in Bi–O and V–O distances. By dividing local minima in the energy landscape into sets of configurations, we then examine diffusion in each different layer using ab initio molecular dynamics. These simulations show that the diffusion mechanism mainly takes place in the 〈110〉 directions in the vanadium layers, involving the cooperative motion of the oxide ions between the O(2) and O(3) sites in these layers, but not O(1) in the Bi–O layers, in agreement with experiment. O(1) vacancies in the Bi–O layers are readily filled by the migration of oxygens from the V–O layers. The calculated ionic conductivity is in reasonable agreement with the experiment. We compare ion conduction in δ-Bi 4 V 2 O 11 with that in δ-Bi 2 O 3 . This article is part of the Theo Murphy meeting issue ‘Understanding fast-ion conduction in solid electrolytes’.

Single-molecule force spectroscopy reveals signatures of glassy dynamics in the energy landscape of ubiquitin

2006 ◽  
Vol 2 (4) ◽  
pp. 282-286 ◽  
Author(s):  
Jasna Brujić ◽  
Rodolfo I. Hermans Z. ◽  
Kirstin A. Walther ◽  
Julio M. Fernandez
Keyword(s):  
Single Molecule ◽  
Energy Landscape ◽  
Force Spectroscopy ◽  
Glassy Dynamics ◽  
Single Molecule Force Spectroscopy

scholarly journals pH-Dependent Deformations of the Energy Landscape of Avidin-like Proteins Investigated by Single Molecule Force Spectroscopy

Molecules ◽  
2014 ◽  
Vol 19 (8) ◽  
pp. 12531-12546 ◽  
Author(s):  
Melanie Köhler ◽  
Andreas Karner ◽  
Michael Leitner ◽  
Vesa Hytönen ◽  
Markku Kulomaa ◽  
...  
Keyword(s):  
Single Molecule ◽  
Energy Landscape ◽  
Force Spectroscopy ◽  
Single Molecule Force Spectroscopy ◽  
Ph Dependent

scholarly journals Deciphering the Energy Landscape of the Interaction Uranyl-DCP with Antibodies Using Dynamic Force Spectroscopy

2008 ◽  
Vol 95 (10) ◽  
pp. L63-L65 ◽  
Author(s):  
Jean-Marie Teulon ◽  
Pierre Parot ◽  
Michael Odorico ◽  
Jean-Luc Pellequer
Keyword(s):  
Energy Landscape ◽  
Force Spectroscopy ◽  
Dynamic Force ◽  
Dynamic Force Spectroscopy
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