[1] Forschungszentrum Julich, Inst Energy & Climate Res, Theory & Computat Energy Mat IEK 13, D-52425 Julich, Germany
[2] Rhein Westfal TH Aachen, Fac Georesources & Mat Engn, Chair Theory & Computat Energy Mat, D-52062 Aachen, Germany
[3] Univ Calgary, Dept Chem & Petr Engn, Calgary, AB T2N 1N4, Canada
[4] JARA Energy, Julich Aachen Res Alliance, D-52425 Julich, Germany