Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions

• Published in: Carbon (New York) Vol. 196; pp. 840 - 866
• Main Authors: AlAreeqi, Seba, Bahamon, Daniel, Polychronopoulou, Kyriaki, Vega, Lourdes F.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 30.08.2022
• Subjects: biofuels; biomass; carbon; Carbon deposition mitigation; coal; Coke and char residual formation; Molecular dynamics; petroleum; Reaction mechanisms; soot; temperature; Thermal degradation; thermal stability; Molecular dynamics; Carbon deposition mitigation; Reaction mechanisms; Coke and char residual formation; Thermal degradation

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 conditio...