Elektrood-03-nvt

System Description

2.7% Polymer (1 chain) 61.7% EMI-BF4 (132 ion pairs) 35.6% Carbon (57 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):

MSD

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

C (grafiit): C8 (Teflon):

CR (katioon): B (anioon):