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The molecular modeling studies were carried out to elucidate the mechanisms of NO heterogeneous reduction with the presence of CO using density functional theory (DFT). The zigzag and armchair configurations composed with several aromatic ring clusters were selected as the carbonaceous surfaces. The reaction energies and activation energies were calculated by the location of transition states and...
The critical temperature (Tc) and boiling temperature (Tb) of working fluids are important selection criteria for the organic Rankine cycle (ORC) system. In this study, the ratio of Tb and Tc (Tbr) and the vapor expansion ratio (VER) model based on Claussius–Claperyron equation are introduced to compare and explain their effects on the maximum net output power (Wnet,max) and VER of ORC. The investigation...
Using pyridine nitrogen as representative of nitrogen-containing char model, detailed theoretical calculations based on DFT (density functional theory) and conventional TST (transition state theory) are carried out to investigate the thermodynamics and kinetics of the heterogeneous interaction between NO (nitric oxide) and char(N) (char bound nitrogen) during coal combustion. Focus is directed on...
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