Composition Dependent Ionic Conductivity in ß&#39;&#39;-Alumina

Ionic Conductivities ◽

Experimental Results ◽

Cation Ordering ◽

Simulation Results ◽

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.

Formation of Crystalline and Amorphous Phases During Deposition of NixTi1-xThin Film on Si Substrate - Interpretation of Experimental Results Using Molecular Dynamics Simulations

Supplemental Proceedings ◽

10.1002/9781118356074.ch81 ◽

2012 ◽

pp. 633-640

Author(s):

S. Aich ◽

B. Geetha Priyadarshini ◽

M. Gupta ◽

S. Ghosh ◽

M. Chakraborty

Keyword(s):

Molecular Dynamics ◽

Experimental Results ◽

Si Substrate ◽

Amorphous Phases ◽

(Invited) Molecular Dynamics Simulations of the Ionic Conductivity: From Aqueous Electrolytes to Polymer Electrolytes

ECS Meeting Abstracts ◽

10.1149/ma2019-01/40/1943 ◽

2019 ◽

Keyword(s):

Molecular Dynamics ◽

Ionic Conductivity ◽

Polymer Electrolytes ◽

Aqueous Electrolytes ◽

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

MRS Proceedings ◽

10.1557/opl.2012.466 ◽

2012 ◽

Vol 1407 ◽

Author(s):

Andrew L. J. Pang ◽

Viacheslav Sorkin ◽

Yong-Wei Zhang

Keyword(s):

Molecular Dynamics ◽

Self Assembly ◽

Bond Order ◽

Graphene Nanoribbons ◽

The Self ◽

Graphene Nanoscrolls ◽

Simulation Results ◽

Dynamics Simulations ◽

Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

The Journal of Physical Chemistry C ◽

10.1021/jp4000494 ◽

2013 ◽

Vol 117 (15) ◽

pp. 7433-7444 ◽

Cited By ~ 55

Author(s):

Oleg Borodin ◽

Guorong V. Zhuang ◽

Philip N. Ross ◽

Kang Xu

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Ion Transport ◽

Lithium Ion ◽

Molecular Dynamics Simulations and NMR Experimental Study of Oxidized Glutathione in Aqueous Solution

Journal of Solution Chemistry ◽

10.1007/s10953-012-9835-2 ◽

2012 ◽

Vol 41 (5) ◽

pp. 879-887 ◽

Cited By ~ 5

Author(s):

Rong Zhang ◽

Jingman Huang ◽

Xin Meng ◽

Wenjuan Wu

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Experimental Study ◽

Oxidized Glutathione ◽

Magnetic nanoFe2O3– incorporated PEBA membranes for CO2/CH4and CO2/N2separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

Greenhouse Gases Science and Technology ◽

10.1002/ghg.1846 ◽

2019 ◽

Vol 9 (2) ◽

pp. 306-330 ◽

Cited By ~ 4

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari ◽

Amir H. Mohammadi

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Monte Carlo ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

Protein-polyelectrolyte complexes: Molecular dynamics simulations and experimental study

Polymer ◽

10.1016/j.polymer.2017.02.047 ◽

2017 ◽

Vol 113 ◽

pp. 39-45 ◽

Cited By ~ 13

Author(s):

Alina A. Sofronova ◽

Diana B. Evstafyeva ◽

Vladimir A. Izumrudov ◽

Vladimir I. Muronetz ◽

Pavel I. Semenyuk

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Polyelectrolyte Complexes ◽

Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/0965-0393/21/6/065016 ◽

2013 ◽

Vol 21 (6) ◽

pp. 065016 ◽

Cited By ~ 28

Author(s):

I H Sahputra ◽

A T Echtermeyer

Keyword(s):

Molecular Dynamics ◽

Strain Rate ◽

Experimental Results ◽

Effects Of Temperature ◽

Lanthanum Influence onEuAlO3Perovskite Structural Properties: Experimental and Molecular Dynamics Studies

Advances in Materials Science and Engineering ◽

10.1155/2012/238075 ◽

2012 ◽

Vol 2012 ◽

pp. 1-7 ◽

Cited By ~ 1

Author(s):

Enrique Lima ◽

María Elena Villafuerte-Castrejón ◽

José Saniger ◽

Victor Lara ◽

Jorge E. Sánchez-Sánchez ◽

...

Keyword(s):

Molecular Dynamics ◽

Structural Properties ◽

Mas Nmr ◽

Ftir Spectra ◽

X Ray Diffraction ◽

X Ray ◽

Lanthanum Ions ◽

Simulation Results ◽

X-ray diffraction,27Al MAS NMR, and FTIR spectra along with results of molecular dynamics simulations were used to characterise LaxEu1−xAlO3perovskites forx=0.3, 0.1. Experimental and simulation results show that local changes in the perovskite-like structure can be achieved as lanthanum ions substitute europium ones. The introduction of La3+ions in the EuAlO3parent causes an increase in the mobility of oxygen network.