In our study, the Ni/YSZ ReaxFF reactive force field was developed by combining the YSZ and Ni/C/H descriptions. ReaxFF reactive molecular dynamics (RMD) were applied to model chemical reactions, diffusion, and other physicochemical processes at the fuel/Ni/YSZ interface. The ReaxFF RMD simulations were performed on the H2/Ni/YSZ and C4H10/Ni/YSZ triple-phase boundary (TPB) systems at 1250 and ...

In this study, we used quantum mechanics (QM) to investigate steam reforming of methane on Ni-alloy catalyst surfaces and to examine the effect of anode material modifications on the catalytic processes in a solid oxide fuel cell (SOFC). The conventional Ni anode suffers from coking, coarsening, and sulfur poisoning because of the decomposition of hydrocarbon fuels, Ni particle agglomeration at...

The active cooling of the Supersonic Combustion Ramjet engine, for hypersonic flight purpose, is ensured thanks to fuel, n-dodecane for the present study. The endothermic fuel pyrolysis, starting above 800 K, could generate an unwanted coke formation. Experimental tests up to 1125 K and between 1 MPa and 6 MPa have been performed on the hydrocarbon fuel pyrolysis to evaluate the coking activity...