Elektrood-03E-npt: Difference between revisions
From Intelligent Materials and Systems Lab
(New page: = RDF = X is the mass center of the N-C-N-C-C ring of the cation. X-B (cation-anion): 320px X-F (cation-anion): [[Image:elektrood-1x2-npt-RDF-X-F....) |
m (Elektrood-1x2-npt moved to Elektrood-03E-npt) |
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= System Description = | |||
2.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 platelets) | |||
= Simulation conditions = | |||
NPT Simulation. | |||
Electric field: 5V/0.1mm | |||
= Simulation statistics = | |||
koguenergia: | |||
[[Image:elektrood-1x2-npt-engcns.png|320px]] | |||
Konfiguratsioonienergia: | |||
[[Image:elektrood-1x2-npt-engcfg.png|320px]] | |||
Sidemeenergia: | |||
[[Image:elektrood-1x2-npt-engbnd.png|320px]] | |||
Nurgaenergia: | |||
[[Image:elektrood-1x2-npt-engang.png|320px]] | |||
Dihedraalienergia: | |||
[[Image:elektrood-1x2-npt-engdih.png|320px]] | |||
Coulombi energia: | |||
[[Image:elektrood-1x2-npt-engcpe.png|320px]] | |||
Temperatuur: | |||
[[Image:elektrood-1x2-npt-temp.png|320px]] | |||
Ruumala: | |||
[[Image:elektrood-1x2-npt-volume.png|320px]] | |||
= RDF = | = RDF = | ||
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== Coordination sphere radii == | == Coordination sphere radii == | ||
= MSD = | |||
MSD was calculated from the last 2 ns of each simulation. | |||
C (grafiit): | |||
[[Image:elektrood-1x2-npt-MSD-C.png|320px]] | |||
C8 (Teflon): | |||
[[Image:elektrood-1x2-npt-MSD-C8.png|320px]] | |||
CR (katioon): | |||
[[Image:elektrood-1x2-npt-MSD-CR.png|320px]] | |||
B (anioon): | |||
[[Image:elektrood-1x2-npt-MSD-B.png|320px]] | |||
== Diffusion coefficent == | |||
Latest revision as of 10:21, 22 May 2009
System Description
2.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 platelets)
Simulation conditions
NPT Simulation. Electric field: 5V/0.1mm
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):
