Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water

2016 ◽  
Vol 18 (44) ◽  
pp. 30323-30333 ◽  
Author(s):  
Yi-Jung Tu ◽  
Matthew J. Allen ◽  
G. Andrés Cisneros
Keyword(s):  
Molecular Dynamics ◽  
Exchange Rates ◽  
Molecular Dynamics Simulations ◽  
Water Exchange ◽  
Experimental Results ◽  
Lanthanide Ions ◽  
Ethyl Sulfate ◽  
Dynamics Simulations

Molecular dynamics simulations have been carried out to explain the water-exchange rates of lanthanide ions in water and water/[EMIm][EtSO4] observed from 17O-NMR experiments. Our simulations are in agreement with experimental results with respect to water-exchange trends.

scholarly journals Effects of magnetic field gradients on the aggregation dynamics of colloidal magnetic nanoparticles

Soft Matter ◽  
2015 ◽  
Vol 11 (38) ◽  
pp. 7606-7616 ◽  
Author(s):  
D. Heinrich ◽  
A. R. Goñi ◽  
T. M. Osán ◽  
L. M. C. Cerioni ◽  
A. Smessaert ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Magnetic Nanoparticles ◽  
Molecular Dynamics Simulations ◽  
Theoretical Models ◽  
Experimental Results ◽  
Field Gradients ◽  
Magnetic Field Gradients ◽  
Dynamics Simulations

We combined theoretical models, experimental results and molecular dynamics simulations to explain the aggregation dynamics of ferrofluids in the presence of magnetic field gradients.

Lanthanide-dependent coordination interactions in lanmodulin: a 2D IR and molecular dynamics simulations study

2021 ◽  
Author(s):  
Emily R Featherston ◽  
Stephanie Liu ◽  
Joseph Cotruvo ◽  
Carlos Baiz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lanthanide Ions ◽  
Selective Binding ◽  
2D Ir ◽  
Biological Importance ◽  
Structural Principles ◽  
Dynamics Simulations

The biological importance of lanthanides, and the early lanthanides (La3+-Nd3+) in particular, has only recently been recognized, and the structural principles underlying selective binding of lanthanide ions in biology are...

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behavior of simplified nuclear glasses

2012 ◽  
Vol 1475 ◽  
Author(s):  
Le-Hai Kieu ◽  
Jean-Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Fracture Behavior ◽  
Elastic Limit ◽  
Experimental Results ◽  
Displacement Cascades ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

ABSTRACTClassical molecular dynamics simulations were used to compare the fracture behavior of pristine and disordered specimens of a simplified nuclear glass. The disordered specimen is prepared in order to mimic the effects of accumulating displacement cascades. It is characterized by a decreasing Boron coordination and an increasing Na concentration in a modifying role. We observe an enhancement of the plasticity of the disordered glass and a decrease of the elastic limit, resulting in greater fracture toughness. The simulation findings are consistent with experimental results.

scholarly journals Conformational and interface variability of bivalent RNF4-SIM diSUMO3 interaction

2021 ◽  
Author(s):  
Alexander Kotter ◽  
Henning D. Mootz ◽  
Andreas Heuer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Results ◽  
Conformational Freedom ◽  
Dynamics Simulations ◽  
The Individual ◽  
Chain Interaction ◽  
Disordered Regions

SUMO targeted ubiqutin ligases (STUbLs) like RNF4 or Arkadia/RNF111 recognize SUMO chains through multiple SUMO interacting motifs (SIMs). Typically, these are contained in disordered regions of these enzymes and also the individual SUMO domains of SUMO chains move relatively freely. It is assumed that binding the SIM region significantly restricts the conformational freedom of SUMO chains. Here, we present the results of extensive molecular dynamics simulations on the complex formed by the SIM2-SIM3 region of RNF4 and diSUMO3. Though our simulations highlight the importance of typical SIM-SUMO interfaces also in the multivalent situation, we observe that frequently other regions of the peptide than the canonical SIMs establish this interface. This variability regarding the individual interfaces leads to a conformationally highly flexible complex. Even though this is in contrast to previous models of the RNF4 SUMO chain interaction, we demonstrate that our simulations are clearly consistent with previous experimental results.

Influence of Adsorbate Monolayer on the Nano-Mechanics of TIP-Substrate Interactions

1991 ◽  
Vol 239 ◽  
Author(s):  
H. Rafii-Tabar ◽  
J. B. Pethica ◽  
A. P. Sutton
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Plastic Flow ◽  
Constant Temperature ◽  
Three Dimensional ◽  
Experimental Results ◽  
Work Of Adhesion ◽  
Substrate Interactions ◽  
Complete Cycle ◽  
Dynamics Simulations

ABSTRACTWe employ constant temperature molecular dynamics simulations to study, at the atomistic level, the interactions of an Ir tip with a Pb substrate. We have considered the complete cycle of approach.contact, indentation and retraction of the tip from the substrate. We have observed the wetting of the tip by the substrate atoms, and the formation of atomic necking between the tip and the substrate.We have carried out further simulations to study the interactions of an Ir tip with an Ir substrate covered with an adsorbate monolayer of Pb film. We show that the introduction of the adsorbate considerably reduces the work of adhesion and the extent of plastic flow, in agreement with experimental results.Three-dimensional geometries have been generated on computer and used for the animation of the simulation runs.

Composition Dependent Ionic Conductivity in ß''-Alumina

1990 ◽  
Vol 210 ◽  
Author(s):  
C. Lane Rohrer ◽  
G. C. Farrington
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Ionic Conductivity ◽  
Impedance Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Ionic Conductivities ◽  
Experimental Results ◽  
Cation Ordering ◽  
Simulation Results ◽  
Dynamics Simulations

AbstractMolecular dynamics simulations were carried out in an attempt to reproduce and explain the differing composition dependencies of the ionic conductivities of Na(I)-Ba(II)- and Na(I)-Sr(II)- ß' '-alumina. Impedance spectroscopy measurements of Na1.67-2xBaxMg0.67Al10.33O17, where x = 0.0 - 0.835, showed a distinct minimum in the conductivity when x = 0.67, or 80% exchange of Ba(II) for Na(I). Evidence for mobile cation ordering at that composition was seen in the simulation results and the general change in conductivity with Ba(II) content was reproduced rather well. The results of a similar experimental study of Na(I)-Sr(II)-ß' '-alumina did not show a minimum in the conductivity, but our simulations incorrectly predicted the Sr(II) system to behave in the same fashion as the Ba(II) system. Possible reasons for this discrepancy are suggested, including problems with transferring potentials between oxides and the influence of absorbed water on the experimental results.

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