Elektrood-03E-npt

System Description

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

Simulation conditions

NPT Simulation. Electric field: 5V/0.1mm

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):