Latest revision as of 10:23, 22 May 2009

System Description

5.4% Polymer (2 chains), 62.0% EMI-BF4 (132 ion pairs) 32.6% Carbon (52 platelets)

NVT Simulation in a 40Å^3 box. The electric field was switched off to simulate system recovery.

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 6: / Line 6: @@
 NVT Simulation in a 40Å^3 box.
 The electric field was switched off to simulate system recovery.
+= Simulation statistics =
+koguenergia:
+[[Image:elektrood-2x3-nvt-engcns.png|320px]]
+Konfiguratsioonienergia:
+[[Image:elektrood-2x3-nvt-engcfg.png|320px]]
+Sidemeenergia:
+[[Image:elektrood-2x3-nvt-engbnd.png|320px]]
+Nurgaenergia:
+[[Image:elektrood-2x3-nvt-engang.png|320px]]
+Dihedraalienergia:
+[[Image:elektrood-2x3-nvt-engdih.png|320px]]
+Coulombi energia:
+[[Image:elektrood-2x3-nvt-engcpe.png|320px]]
+Temperatuur:
+[[Image:elektrood-2x3-nvt-temp.png|320px]]
+Rõhk:
+[[Image:elektrood-2x3-nvt-press.png|320px]]
 = RDF =
@@ Line 27: / Line 49: @@
 == Coordination sphere radii ==
+= MSD =
+MSD was calculated from the last 2 ns of each simulation.
+C (grafiit):
+[[Image:elektrood-2x3-nvt-MSD-C.png|320px]]
+C8 (Teflon):
+[[Image:elektrood-2x3-nvt-MSD-C8.png|320px]]
+CR (katioon):
+[[Image:elektrood-2x3-nvt-MSD-CR.png|320px]]
+B (anioon):
+[[Image:elektrood-2x3-nvt-MSD-B.png|320px]]
+== Diffusion coefficent ==