Elektrood-05E-npt

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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

NPT Simulation. Electric field: 5V/0.1mm

Simulation statistics

koguenergia: Elektrood-2x2-npt-engcns.png Konfiguratsioonienergia: Elektrood-2x2-npt-engcfg.png

Sidemeenergia: Elektrood-2x2-npt-engbnd.png Nurgaenergia: Elektrood-2x2-npt-engang.png

Dihedraalienergia: Elektrood-2x2-npt-engdih.png Coulombi energia: Elektrood-2x2-npt-engcpe.png

Temperatuur: Elektrood-2x2-npt-temp.png Ruumala: Elektrood-2x2-npt-volume.png

RDF

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

X-B (cation-anion): Elektrood-2x2-npt-RDF-X-B.png X-F (cation-anion): Elektrood-2x2-npt-RDF-X-F.png

B-C1 (anion-cation): Elektrood-2x2-npt-RDF-B-C1.png X-C (cation-carbon): Elektrood-2x2-npt-RDF-X-C.png

B-C (anion-carbon): Elektrood-2x2-npt-RDF-B-C.png B-C8 (anion-Teflon): Elektrood-2x2-npt-RDF-B-C8.png

Coordination sphere radii

MSD

MSD was calculated from the last 2 ns of each simulation.

C (grafiit): Elektrood-2x2-npt-MSD-C.png C8 (Teflon): Elektrood-2x2-npt-MSD-C8.png

CR (katioon): Elektrood-2x2-npt-MSD-CR.png B (anioon): Elektrood-2x2-npt-MSD-B.png

Diffusion coefficent

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