Latest revision as of 09:20, 22 May 2009

System Description

2.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 platelets) Simulation conditions:

NVT Simulation in a 40Å^3 box. No electric field applied.

koguenergia: Konfiguratsioonienergia:

Sidemeenergia: Nurgaenergia:

Dihedraalienergia: Coulombi energia:

Temperatuur: Rõhk:

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):

MSD was calculated from the last 2 ns of each simulation.

C (grafiit): C8 (Teflon):

CR (katioon): B (anioon):

@@ Line 1: / Line 1: @@
 = System Description =
-% Polymer (1 chain) % EMI-BF4 (132 ion pairs) % Carbon (57 platelets)
+.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 platelets)
 Simulation conditions:
 = Simulation conditions =
@@ Line 33: / Line 32: @@
 = RDF =
+X is the mass center of the N-C-N-C-C ring of the cation.
+X-B (cation-anion):
+[[Image:elektrood-1x1-nvt-RDF-X-B.png|320px]]
+X-F (cation-anion):
+[[Image:elektrood-1x1-nvt-RDF-X-F.png|320px]]
+B-C1 (anion-cation):
+[[Image:elektrood-1x1-nvt-RDF-B-C1.png|320px]]
+X-C (cation-carbon):
+[[Image:elektrood-1x1-nvt-RDF-X-C.png|320px]]
+B-C (anion-carbon):
+[[Image:elektrood-1x1-nvt-RDF-B-C.png|320px]]
+B-C8 (anion-Teflon):
+[[Image:elektrood-1x1-nvt-RDF-B-C8.png|320px]]
 == Coordination sphere radii ==
 = MSD =
+MSD was calculated from the last 2 ns of each simulation.
+C (grafiit):
+[[Image:elektrood-1x1-nvt-MSD-C.png|320px]]
+C8 (Teflon):
+[[Image:elektrood-1x1-nvt-MSD-C8.png|320px]]
+CR (katioon):
+[[Image:elektrood-1x1-nvt-MSD-CR.png|320px]]
+B (anioon):
+[[Image:elektrood-1x1-nvt-MSD-B.png|320px]]
 == Diffusion coefficent ==