Modeling of hydrogen generation by hexane and its water mixture by radiolysis

The rates of hydrogen molecule formation processes (W) for Н2, СН4, С2Н6, С3Н8, С4Н10, and С5Н12 in hexane were 3, 0.12, 0.56, 0.57, 0.3 and 0.06 × 10−14 molecule/s. Molecular particle yields (G) for Н2, СН4, С2Н6, С3Н8, С4Н10, and С5Н12 in hexane were 3.4, 0.14, 0.6, 0.6, 0.34, and 0.07 molecules/100eV. The rates of molecular hydrogen formation processes (W) and molecular hydrogen yields (G) for 11.5% С6Н14 + 88.5% Н2О systems were 0.50 × 10−14 molecule/s and 1.63 molecules/100eV. These values for 22% С6Н14 + 78% Н2О systems were 1.24 × 10−14 molecules/s and 3.0 molecules/100eV. Also, the values for 50% С6Н14 + 50% Н2О systems were 1.6 × 10−14 molecule/s, and 5.0 molecules/100eV. The values of Gads and Gtot ranged from 4.4 to 22.25 molecules/100eV and 1.8 to 6.5 molecules/100eV. Monte Carlo modeling established the kinetics of the accumulation of radicals and radiolysis products. It was determined that the reactions occurred in spurs involving the hydrated electron eaq, H•, H+, OH•, H2, OH−, and H2O2, and the number of reactions involving these particles was 10. •Facile radiolysis of water and water-hexane systems.•Optimization of radiolysis to achieve maximum hydrogen.•Modeling of radiolysis processes to understand the mechanism.•Maximum hydrogen produced 22.25 molecules/100eV.•Results are very important for producing green hydrogen at a large scale.