Elektrood-08-npt
From Intelligent Materials and Systems Lab
Revision as of 09:23, 22 May 2009 by Endel (talk | contribs) (Elektrood-3x1-npt moved to Elektrood-08-npt)
System Description
8.1% Polymer (3 chains), 59.3% EMI-BF4 (126 ion pairs) 32.6% Carbon (52 platelets)
Simulation conditions
NPT Simulation. No electric field applied.
Simulation statistics
koguenergia:
Konfiguratsioonienergia:
Sidemeenergia:
Nurgaenergia:
Dihedraalienergia:
Coulombi energia:
Temperatuur:
Ruumala:
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):
