Elektrood-08-nvt: Difference between revisions
From Intelligent Materials and Systems Lab
| Line 50: | Line 50: | ||
== Coordination sphere radii == | == Coordination sphere radii == | ||
= MSD = | |||
MSD was calculated from the last 2 ns of each simulation. | |||
C (grafiit): | |||
[[Image:elektrood-3x1-nvt-MSD-C.png|320px]] | |||
C8 (Teflon): | |||
[[Image:elektrood-3x1-nvt-MSD-C8.png|320px]] | |||
CR (katioon): | |||
[[Image:elektrood-3x1-nvt-MSD-CR.png|320px]] | |||
B (anioon): | |||
[[Image:elektrood-3x1-nvt-MSD-B.png|320px]] | |||
== Diffusion coefficent == | |||
Revision as of 16:32, 6 May 2009
System Description
8.1% Polymer (3 chains), 59.3% EMI-BF4 (126 ion pairs) 32.6% Carbon (52 platelets)
Simulation conditions
NVT Simulation in a 40Å^3 box. No electric field applied.
Simulation statistics
koguenergia:
Konfiguratsioonienergia:
Sidemeenergia:
Nurgaenergia:
Dihedraalienergia:
Coulombi energia:
Temperatuur:
Rõhk:
RDF
X is the mass center of the N-C-N-C-C ring of the cation.
X-B (cation-anion):
X-F (cation-anion):
B-C1 (anion-cation):
X-C (cation-carbon):
B-C (anion-carbon):
B-C8 (anion-Teflon):
Coordination sphere radii
MSD
MSD was calculated from the last 2 ns of each simulation.
C (grafiit):
C8 (Teflon):
CR (katioon):
B (anioon):
