Elektrood-05E-nvt: Difference between revisions
From Intelligent Materials and Systems Lab
m (Elektrood-2x2-nvt moved to Elektrood-05E-nvt) |
Latest revision as of 09:22, 22 May 2009
System Description
5.4% Polymer (2 chains), 62.0% EMI-BF4 (132 ion pairs) 32.6% Carbon (52 platelets)
Simulation conditions
NVT Simulation in a 40Å^3 box. Electric field: 5V/0.1mm
Simulation statistics
koguenergia: Konfiguratsioonienergia:
Dihedraalienergia: Coulombi energia:
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.