scholarly journals Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate

2013 ◽  
Vol 138 (24) ◽  
pp. 244503 ◽  
Author(s):  
F. Chen ◽  
L. Jin ◽  
S. W. de Leeuw ◽  
J. M. Pringle ◽  
M. Forsyth
Keyword(s):  
Atomistic Simulation ◽  
Plastic Crystal ◽  
Methyl Isobutyl ◽  
Structure And Dynamics

Structure and Transport Properties of a Plastic Crystal Ion Conductor: Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate

2012 ◽  
Vol 134 (23) ◽  
pp. 9688-9697 ◽  
Author(s):  
Liyu Jin ◽  
Kate M. Nairn ◽  
Craig M. Forsyth ◽  
Aaron J. Seeber ◽  
Douglas R. MacFarlane ◽  
...  
Keyword(s):  
Transport Properties ◽  
Plastic Crystal ◽  
Methyl Isobutyl ◽  
Ion Conductor

Molecular insights: structure and dynamics of a Li ion doped organic ionic plastic crystal

2013 ◽  
Vol 15 (45) ◽  
pp. 19570 ◽  
Author(s):  
Liyu Jin ◽  
Simon de Leeuw ◽  
Marina V. Koudriachova ◽  
Jennifer M. Pringle ◽  
Patrick C. Howlett ◽  
...  
Keyword(s):  
Plastic Crystal ◽  
Structure And Dynamics ◽  
Li Ion

Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide—a molecular dynamics study☆

2006 ◽  
Vol 177 (33-34) ◽  
pp. 2845-2850 ◽  
Author(s):  
J ADEBAHR ◽  
F GROZEMA ◽  
S DELEEUW ◽  
D MACFARLANE ◽  
M FORSYTH
Keyword(s):  
Molecular Dynamics ◽  
Plastic Crystal ◽  
Structure And Dynamics

scholarly journals Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

2006 ◽  
Vol 125 (12) ◽  
pp. 124902 ◽  
Author(s):  
Denis Andrienko ◽  
Valentina Marcon ◽  
Kurt Kremer
Keyword(s):  
Atomistic Simulation ◽  
Structure And Dynamics

Dynamics of Dissociated Dislocations in SI: A Micro-Meso Simulation Methodology

1998 ◽  
Vol 538 ◽  
Author(s):  
W. Cai ◽  
V.V. Bulatov ◽  
J.F. Justo ◽  
S. Yip ◽  
A.S. Argon
Keyword(s):  
Atomistic Simulation ◽  
Kinetic Monte Carlo ◽  
Dislocation Core ◽  
Dislocation Motion ◽  
Peierls Stress ◽  
Dislocation Mobility ◽  
Simulation Methodology ◽  
Structure And Dynamics ◽  
Dislocation Behavior ◽  
Stress Dependent

AbstractThe theory of dislocation motion in materials with high Peierls stress relates dislocation mobility to the underlying kink mechanisms. While one has been able to describe certain qualitative features of dislocation behavior, important details of the atomic core mechanisms are lacking. We present a hybrid micro-meso approach to modeling the mobility of a single dislocation in Si in which the energetics of defect cores and kink mechanisms are treated by atomistic simulation, while dislocation motion under applied stress and at finite temperature is described through kinetic Monte Carlo. Three important aspects pertaining to treating the details of local structure and dynamics of kinks are incorporated in our approach: (1) Realistic complexity of (multiple) kink mechanisms in the dislocation core. (2) Full Peach-Koehler formalism for treatment of curved dislocation. (3) Detailed investigation of interaction between partials. This simulation methodology is used to calculate micron-scale dislocation mobility, with no adjustable parameters; specifically we obtain temperature and stress dependent velocity results that can be compared with experimental measurements.

Structure and dynamics in an organic ionic plastic crystal, N-ethyl-N-methyl pyrrolidinium bis(trifluoromethanesulfonyl) amide, mixed with a sodium salt

2014 ◽  
Vol 2 (11) ◽  
pp. 3993-4003 ◽  
Author(s):  
Maria Forsyth ◽  
Tarekegn Chimdi ◽  
Aaron Seeber ◽  
Daniel Gunzelmann ◽  
Patrick C. Howlett
Keyword(s):  
Solid State ◽  
Sodium Salt ◽  
Phase Behaviour ◽  
Plastic Crystal ◽  
Structure And Dynamics ◽  
First Time

We present for the first time, the solid state phase behaviour of the organic ionic plastic crystal (OIPC) N-methyl-N-ethyl-pyrrolidinium bis(trifluoromethanesulfonyl)amide, [C2mpyr][NTf2], upon mixing with the sodium salt, Na[NTf2].

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