Elektrood-05R-nvt: Difference between revisions
From Intelligent Materials and Systems Lab
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NVT Simulation in a 40Å^3 box. | NVT Simulation in a 40Å^3 box. | ||
The electric field was switched off to simulate system recovery. | 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 = | = RDF = | ||
Revision as of 08:24, 6 May 2009
System Description
5.4% Polymer (2 chains), 62.0% EMI-BF4 (132 ion pairs) 32.6% Carbon (52 platelets)
Simulation conditions
NVT Simulation in a 40Å^3 box. The electric field was switched off to simulate system recovery.
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):
