Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

• -conducting hydrophilic channel within the Nafion membrane and studied it with quantum molecular dynamics. The extensive 120 ps-long density functional theory (DFT)-based simulations of charge migration in the 1200-atom model of the nanochannel consisting of Nafion chains and water molecules allowed us to

• that, although significant ion association does exist, the cations are still mobile and would contribute to ionic conductivity even at low temperatures. As has been pointed out above, the loss of low-frequency modes due to ion association is largely an entropic effect. Quantum molecular dynamics Models

• of many nuclei and electrons. This approach is accomplished in quantum molecular dynamics (QMD), which considers in combination the motion of classical (atomic nuclei) and quantum (electrons) particles [84]. The model treats simultaneously the alteration of wave function defining electron density