TY - JOUR
T1 - Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field
T2 - Recent advances and future directions
AU - AlAreeqi, Seba
AU - Bahamon, Daniel
AU - Polychronopoulou, Kyriaki
AU - Vega, Lourdes F.
N1 - Funding Information:
This work has been financed by Khalifa University of Science and Technology under projects RC2-2019-007 , Research and Innovation Center on CO2 and Hydrogen (RICH) RC2-2018-024 , Center for Catalysis and Separations (CeCaS) and CIRA-2020-077. Additional partial support has been provided by the Abu Dhabi Award for Research Excellence (AARE) 2019 through project AARE19-233.
Publisher Copyright:
© 2022 The Authors
PY - 2022/8/30
Y1 - 2022/8/30
N2 - Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A comprehensive review of the thermal degradation reactions of renewable and nonrenewable carbon precursors at different conditions is presented, aiming at gaining molecular insights on mitigating heavy carbonaceous deposition in undesirable scenarios using molecular simulation tools, while providing some perspectives and future directions on the subject. The review is divided in three main interconnected areas: (i) overview on the implementation of ReaxFF simulations, structural extraction techniques and microstructural characteristic properties of carbon-based materials, followed by (ii) proposed biomass, bio-oil, and bio-fuel reaction mechanisms from which, the tendency of coke and char formation is tackled. Finally, (iii) understanding nonrenewable coal, soot, coal char, and petroleum derivatives (petcoke) carbonaceous materials reactivity under high-temperature thermochemical reactions. A critical discussion is presented on the effects of temperature and functional groups on the structural evolution of large-scale atomistic structures, initial ring cleavage reactions, along with the generated products yields and characteristics. Suggested improvements in the ReaxFF implementation methodology and parametrization approach are made, followed by future directions on incorporating catalytic surfaces for tackling bio-oil upgrading in regards to coke formation and deposition.
AB - Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A comprehensive review of the thermal degradation reactions of renewable and nonrenewable carbon precursors at different conditions is presented, aiming at gaining molecular insights on mitigating heavy carbonaceous deposition in undesirable scenarios using molecular simulation tools, while providing some perspectives and future directions on the subject. The review is divided in three main interconnected areas: (i) overview on the implementation of ReaxFF simulations, structural extraction techniques and microstructural characteristic properties of carbon-based materials, followed by (ii) proposed biomass, bio-oil, and bio-fuel reaction mechanisms from which, the tendency of coke and char formation is tackled. Finally, (iii) understanding nonrenewable coal, soot, coal char, and petroleum derivatives (petcoke) carbonaceous materials reactivity under high-temperature thermochemical reactions. A critical discussion is presented on the effects of temperature and functional groups on the structural evolution of large-scale atomistic structures, initial ring cleavage reactions, along with the generated products yields and characteristics. Suggested improvements in the ReaxFF implementation methodology and parametrization approach are made, followed by future directions on incorporating catalytic surfaces for tackling bio-oil upgrading in regards to coke formation and deposition.
KW - Carbon deposition mitigation
KW - Coke and char residual formation
KW - Molecular dynamics
KW - Reaction mechanisms
KW - Thermal degradation
UR - http://www.scopus.com/inward/record.url?scp=85131414064&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2022.05.035
DO - 10.1016/j.carbon.2022.05.035
M3 - Review article
AN - SCOPUS:85131414064
SN - 0008-6223
VL - 196
SP - 840
EP - 866
JO - Carbon
JF - Carbon
ER -