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Title: ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [2]; ORCiD logo [1];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
  2. Yale Univ., New Haven, CT (United States)
Publication Date:
Research Org.:
Yale Univ., New Haven, CT (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
OSTI Identifier:
1637650
Alternate Identifier(s):
OSTI ID: 1637561
Grant/Contract Number:  
EE0007983; FA9550-17-1-0173
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Fuel
Additional Journal Information:
Journal Volume: 279; Journal Issue: C; Journal ID: ISSN 0016-2361
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Molecular dynamics; ReaxFF reactive force field; Pyrolysis; Bio-derived jet fuel

Citation Formats

Kwon, Hyunguk, Lele, Aditya, Zhu, Junqing, McEnally, Charles S., Pfefferle, Lisa D., Xuan, Yuan, and van Duin, Adri C. T. ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels. United States: N. p., 2020. Web. doi:10.1016/j.fuel.2020.118548.
Kwon, Hyunguk, Lele, Aditya, Zhu, Junqing, McEnally, Charles S., Pfefferle, Lisa D., Xuan, Yuan, & van Duin, Adri C. T. ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels. United States. https://doi.org/10.1016/j.fuel.2020.118548
Kwon, Hyunguk, Lele, Aditya, Zhu, Junqing, McEnally, Charles S., Pfefferle, Lisa D., Xuan, Yuan, and van Duin, Adri C. T. Tue . "ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels". United States. https://doi.org/10.1016/j.fuel.2020.118548.
@article{osti_1637650,
title = {ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels},
author = {Kwon, Hyunguk and Lele, Aditya and Zhu, Junqing and McEnally, Charles S. and Pfefferle, Lisa D. and Xuan, Yuan and van Duin, Adri C. T.},
abstractNote = {},
doi = {10.1016/j.fuel.2020.118548},
url = {https://www.osti.gov/biblio/1637650}, journal = {Fuel},
issn = {0016-2361},
number = C,
volume = 279,
place = {United States},
year = {2020},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
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