TY - JOUR
T1 - Functionalized graphene sheet as a dispersible fuel additive for catalytic decomposition of methylcyclohexane
AU - Sim, Hyung Sub
AU - Yetter, Richard A.
AU - Hong, Sungwook
AU - van Duin, Adri C.T.
AU - Dabbs, Daniel M.
AU - Aksay, Ilhan A.
N1 - Funding Information:
This work was supported by the US Air Force Office of Scientific Research ( AFOSR ) under grant AFOSR FA9550-13-1-0004 . ACTvD and SH also acknowledge funding from AFOSR FA9550-17-1-0173 . The authors would like to express our gratitude to Mr. Terrence Connell, Jr. for his advice, assistance, and support with many of the experiments as well as discussion and proofreading.
Publisher Copyright:
© 2020
PY - 2020/7
Y1 - 2020/7
N2 - The decomposition of methylcyclohexane (MCH) containing suspended functionalized graphene sheets (FGS) was studied using a high-pressure flow reactor, under supercritical conditions over the temperature range of 780 – 825 K at a constant pressure of 4.72 MPa. Experiments showed both fuel conversion rates and C1-C2 product yields were increased by 43.3% and 62.1%, respectively, with the addition of 50 ppmw of FGS at 820 K. The reaction mechanisms between hydrocarbon and FGS were computationally investigated using reactive molecular dynamics (MD) with ReaxFF force fields at the temperatures of 1700, 1800, and 1900 K. The MD simulations revealed that oxygen-containing functional groups attached to the FGS plays an important role in catalyzing the decomposition of the fuel. Heterogeneous dehydrogenation of MCH into a C7H13 radical intermediate led to formation of secondary and tertiary radicals, such as H, CH3, and C2H5, during early extents of reaction promoting additional fuel-consuming steps, including H-abstraction and hydrogenation.
AB - The decomposition of methylcyclohexane (MCH) containing suspended functionalized graphene sheets (FGS) was studied using a high-pressure flow reactor, under supercritical conditions over the temperature range of 780 – 825 K at a constant pressure of 4.72 MPa. Experiments showed both fuel conversion rates and C1-C2 product yields were increased by 43.3% and 62.1%, respectively, with the addition of 50 ppmw of FGS at 820 K. The reaction mechanisms between hydrocarbon and FGS were computationally investigated using reactive molecular dynamics (MD) with ReaxFF force fields at the temperatures of 1700, 1800, and 1900 K. The MD simulations revealed that oxygen-containing functional groups attached to the FGS plays an important role in catalyzing the decomposition of the fuel. Heterogeneous dehydrogenation of MCH into a C7H13 radical intermediate led to formation of secondary and tertiary radicals, such as H, CH3, and C2H5, during early extents of reaction promoting additional fuel-consuming steps, including H-abstraction and hydrogenation.
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U2 - 10.1016/j.combustflame.2020.04.002
DO - 10.1016/j.combustflame.2020.04.002
M3 - Article
AN - SCOPUS:85083835464
SN - 0010-2180
VL - 217
SP - 212
EP - 221
JO - Combustion and Flame
JF - Combustion and Flame
ER -