AUTHOR=Liu Wei , Wang Nan , Chen Jun , Shen Aijing , Yan Fei 

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

JOURNAL=Frontiers in Energy Research

VOLUME=11

YEAR=2023

URL=https://www.frontiersin.org/journals/energy-research/articles/10.3389/fenrg.2023.1276626

DOI=10.3389/fenrg.2023.1276626

ISSN=2296-598X

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