ABSTRACT
The properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulation. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phases composed of pure CO2 or a model flue gas mixture are analyzed. Similarly, the adsorption of these gas phases on graphene are studied, showing competitive CO2 and N2 adsorption that develops liquid-like layers and damped oscillation behavior for density. The interaction of the studied carbonates with graphene is also characterized by development of adsorption layers through strong graphene-carbonate interactions and the development of hexagonal lattice arrangements, especially for lithium carbonate. The development of molten salts-vacuum interfaces is also considered, analyzing the ionic rearrangement in the interfacial region. The behavior of the selected gas phases on top of molten alkyl carbonate is also studied, showing the preferential adsorption of CO2 molecules when flue gases are considered.
ABSTRACT
A Diesel Particulate Filter (DPF) regeneration process was investigated during aftertreatment exhaust of a simulated diesel engine under the influence of a Diesel Oxidation Catalyst (DOC). Aerosol mass spectrometry analysis showed that the presence of the DOC decreases the Organic Carbon (OC) fraction adsorbed to soot particles. The activation energy values determined for soot nanoparticles oxidation were 97 ± 5 and 101 ± 8 kJ mol(-1) with and without the DOC, respectively; suggesting that the DOC does not facilitate elementary carbon oxidation. The minimum temperature necessary for DPF regeneration was strongly affected by the presence of the DOC in the aftertreatment. The conversion of NO to NO(2) inside the DOC induced the DPF regeneration process at a lower temperature than O(2) (ΔT = 30 K). Also, it was verified that the OC fraction, which decreases in the presence of the DOC, plays an important role to ignite soot combustion.
