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This paper presents ReaxFF molecular dynamics simulations of pyrolysis and oxidation processes at 500–2500 K and 1000–2800 K performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulation results of a large-scale coal model with varied types of N-containing groups shows that more than 65% N still remains in C40+ fragments and about 25% N migrates into...
The characteristics of the pore structure of rice husk char during high-temperature steam gasification was investigated in a fixed bed gasifier. The raw rice husk was heated to various temperatures (600–1400°C) to generate rice husk char. The yield of rice husk char decreases with char generation temperature. Carbon conversion rate of rice husk char after steam gasification decreases significantly...
Mechanism investigation of cellulose pyrolysis is remarkably useful for efficient utilization of biomass. In this paper, a new methodology rooted in the first GPU enabled ReaxFF MD simulation program (GMD-Reax) and the unique cheminformatics based reaction analysis tool (VARxMD) was employed to investigate the initial reaction mechanism of cellulose pyrolysis. Both the overall spectrum product evolution...
Direct production of useful fuel from the emitted carbon dioxide has been one of major challenges in industries. We here report a novel approach in which ethanol could simply be synthesized under negative DC corona discharge at 1atm and 105°C. The experimental results have shown that CO2 and H2O could be reduced mainly into ethanol with yield of 4.7% without applying any metal catalyst. And with increase...
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