Elektrood-03-nvt: Difference between revisions
From Intelligent Materials and Systems Lab
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= System Description = | = System Description = | ||
2.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 platelets) | |||
Simulation conditions: | Simulation conditions: | ||
= Simulation conditions = | = Simulation conditions = | ||
NVT Simulation in a 40Å^3 box. | |||
No electric field applied. | No electric field applied. | ||
= Simulation statistics = | = Simulation statistics = | ||
koguenergia: | |||
[[Image:40A-57C-1T-132E-nvt2-engcns.png|320px]] | |||
Konfiguratsioonienergia: | |||
[[Image:40A-57C-1T-132E-nvt2-engcfg.png|320px]] | |||
Sidemeenergia: | |||
[[Image:40A-57C-1T-132E-nvt2-engbnd.png|320px]] | |||
Nurgaenergia: | |||
[[Image:40A-57C-1T-132E-nvt2-engang.png|320px]] | |||
Dihedraalienergia: | |||
[[Image:40A-57C-1T-132E-nvt2-engdih.png|320px]] | |||
Coulombi energia: | |||
[[Image:40A-57C-1T-132E-nvt2-engcpe.png|320px]] | |||
Temperatuur: | |||
[[Image:40A-57C-1T-132E-nvt2-temp.png|320px]] | |||
Rõhk: | |||
[[Image:40A-57C-1T-132E-nvt2-press.png|320px]] | |||
= RDF = | = 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 = | ||
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 == | == Diffusion coefficent == | ||
| Line 21: | Line 73: | ||
= Typical clusters = | = Typical clusters = | ||
== XYZ file == | |||
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:
Simulation conditions
NVT Simulation in a 40Å^3 box. No electric field applied.
Simulation statistics
koguenergia:
Konfiguratsioonienergia:
Sidemeenergia:
Nurgaenergia:
Dihedraalienergia:
Coulombi energia:
Temperatuur:
Rõhk:
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):
