Elektrood-08-npt

System Description

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

Simulation conditions

NPT Simulation. No electric field applied.

Simulation statistics

koguenergia: Konfiguratsioonienergia:

Sidemeenergia: Nurgaenergia:

Dihedraalienergia: Coulombi energia:

Temperatuur: Ruumala:

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):