Elektrood-08-nvt

From Intelligent Materials and Systems Lab

System Description

8.1% Polymer (3 chains), 59.3% EMI-BF4 (126 ion pairs) 32.6% Carbon (52 platelets)

Simulation conditions

NVT Simulation in a 40Å^3 box. No electric field applied.

Simulation statistics

koguenergia: Elektrood-3x1-nvt-engcns.png Konfiguratsioonienergia: Elektrood-3x1-nvt-engcfg.png

Sidemeenergia: Elektrood-3x1-nvt-engbnd.png Nurgaenergia: Elektrood-3x1-nvt-engang.png

Dihedraalienergia: Elektrood-3x1-nvt-engdih.png Coulombi energia: Elektrood-3x1-nvt-engcpe.png

Temperatuur: Elektrood-3x1-nvt-temp.png Rõhk: Elektrood-3x1-nvt-press.png

RDF

X is the mass center of the N-C-N-C-C ring of the cation.

X-B (cation-anion): Elektrood-3x1-nvt-RDF-X-B.png X-F (cation-anion): Elektrood-3x1-nvt-RDF-X-F.png

B-C1 (anion-cation): Elektrood-3x1-nvt-RDF-B-C1.png X-C (cation-carbon): Elektrood-3x1-nvt-RDF-X-C.png

B-C (anion-carbon): Elektrood-3x1-nvt-RDF-B-C.png B-C8 (anion-Teflon): Elektrood-3x1-nvt-RDF-B-C8.png

Coordination sphere radii