Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory

The thermal decomposition mechanism of n-hexane is investigated by using density functional theory and ReaxFF force field. initial reactions, the effect temperature on first-order kinetics are analyzed. results show that C-C bonds in molecule more easily decomposed than C-H bonds, breakage C3-C4 bond main reaction. products H 2 , CH 4 C 6 3 . rate accelerated temperature. apparent activation energy pre-exponential factor 209.8 kJ mol −1 1.1 × 10 13 s respectively.