scholarly journals Reactivity of the Ti–Al system: Experimental study and molecular dynamics simulations

2020 ◽  
Vol 127 (14) ◽  
pp. 145304 ◽  
Author(s):  
Q. Bizot ◽  
O. Politano ◽  
A. A. Nepapushev ◽  
S. G. Vadchenko ◽  
A. S. Rogachev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Protein-polyelectrolyte complexes: Molecular dynamics simulations and experimental study

Polymer ◽  
2017 ◽  
Vol 113 ◽  
pp. 39-45 ◽  
Author(s):  
Alina A. Sofronova ◽  
Diana B. Evstafyeva ◽  
Vladimir A. Izumrudov ◽  
Vladimir I. Muronetz ◽  
Pavel I. Semenyuk
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Polyelectrolyte Complexes ◽  
Dynamics Simulations

Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43537-43546 ◽  
Author(s):  
Rodolfo D. Porasso ◽  
Norma M. Ale ◽  
Facundo Ciocco Aloia ◽  
Diego Masone ◽  
Mario G. Del Pópolo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Dppc Bilayer ◽  
Dynamics Simulations

The interaction of unblocked glycine, lysine, proline and histidine with a DPPC bilayer was assessed using extensive atomistic molecular dynamics simulations.

Supercharged Polyplexes: Full-Atom Molecular Dynamics Simulations and Experimental Study

2018 ◽  
Vol 51 (14) ◽  
pp. 5450-5459 ◽  
Author(s):  
Pavel I. Semenyuk ◽  
Marina V. Zhiryakova ◽  
Vladimir A. Izumrudov
Keyword(s):  
Molecular Dynamics ◽  
Experimental Study ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

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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