Elektrood-05-nvt

From Intelligent Materials and Systems Lab

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: 40A-52C-2T-132E-nvt2-engcns.png Konfiguratsioonienergia: 40A-52C-2T-132E-nvt2-engcfg.png

Sidemeenergia: 40A-52C-2T-132E-nvt2-engbnd.png Nurgaenergia: 40A-52C-2T-132E-nvt2-engang.png

Dihedraalienergia: 40A-52C-2T-132E-nvt2-engdih.png Coulombi energia: 40A-52C-2T-132E-nvt2-engcpe.png

Temperatuur: 40A-52C-2T-132E-nvt2-temp.png Rõhk: 40A-52C-2T-132E-nvt2-press.png

RDF

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

X-B (cation-anion): Elektrood-2x1-nvt-RDF-X-B.png X-F (cation-anion): Elektrood-2x1-nvt-RDF-X-F.png

B-C1 (anion-cation): Elektrood-2x1-nvt-RDF-B-C1.png X-C (cation-carbon): Elektrood-2x1-nvt-RDF-X-C.png

B-C (anion-carbon): Elektrood-2x1-nvt-RDF-B-C.png B-C8 (anion-Teflon): Elektrood-2x1-nvt-RDF-B-C8.png

Coordination sphere radii

MSD

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

C (grafiit): Elektrood-2x1-nvt-MSD-C.png C8 (Teflon): Elektrood-2x1-nvt-MSD-C8.png

CR (katioon): Elektrood-2x1-nvt-MSD-CR.png B (anioon): Elektrood-2x1-nvt-MSD-B.png

Diffusion coefficent

Coordination time evolution plots

Coordination lifetime

Typical clusters

XYZ file