Elektrood-05-nvt: Difference between revisions
From Intelligent Materials and Systems Lab
m (New page: NVT Simulatsioon 40Å boksis '''52''' lehekesest grafiidist, '''2''' jupist Teflonist (20 lüli kummaski) ja '''132''' ioonpaarist EMI+BF4: koguenergia: [[Image:40A-52C-2T-132E-nvt2-engcn...) |
m (Elektrood-2x1-nvt moved to Elektrood-05-nvt) |
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= System Description = | |||
5.4% Polymer (2 chains), 62.0% EMI-BF4 (132 ion pairs), 32.6% Carbon (52 platelets) | |||
Simulation conditions: | |||
= Simulation conditions = | |||
NVT Simulation in a 40Å^3 box. | |||
No electric field applied. | |||
= Simulation statistics = | |||
koguenergia: | koguenergia: | ||
| Line 20: | Line 30: | ||
Rõhk: | Rõhk: | ||
[[Image:40A-52C-2T-132E-nvt2-press.png|320px]] | [[Image:40A-52C-2T-132E-nvt2-press.png|320px]] | ||
= RDF = | |||
X is the mass center of the N-C-N-C-C ring of the cation. | |||
X-B (cation-anion): | |||
[[Image:elektrood-2x1-nvt-RDF-X-B.png|320px]] | |||
X-F (cation-anion): | |||
[[Image:elektrood-2x1-nvt-RDF-X-F.png|320px]] | |||
B-C1 (anion-cation): | |||
[[Image:elektrood-2x1-nvt-RDF-B-C1.png|320px]] | |||
X-C (cation-carbon): | |||
[[Image:elektrood-2x1-nvt-RDF-X-C.png|320px]] | |||
B-C (anion-carbon): | |||
[[Image:elektrood-2x1-nvt-RDF-B-C.png|320px]] | |||
B-C8 (anion-Teflon): | |||
[[Image:elektrood-2x1-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-2x1-nvt-MSD-C.png|320px]] | |||
C8 (Teflon): | |||
[[Image:elektrood-2x1-nvt-MSD-C8.png|320px]] | |||
CR (katioon): | |||
[[Image:elektrood-2x1-nvt-MSD-CR.png|320px]] | |||
B (anioon): | |||
[[Image:elektrood-2x1-nvt-MSD-B.png|320px]] | |||
== Diffusion coefficent == | |||
= Coordination time evolution plots = | |||
== Coordination lifetime == | |||
= Typical clusters = | |||
== XYZ file == | |||
Latest revision as of 10:21, 22 May 2009
System Description
5.4% Polymer (2 chains), 62.0% EMI-BF4 (132 ion pairs), 32.6% Carbon (52 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):
