Simulating the Initial Stage of Phenolic-resin Carbonization via the Reactive Force Field

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Journal of Physical Chemistry A

DOI:https://doi.org/10.1021/jp902986u· OSTI ID:967125

Jiang, Deen ^[1]; GoddardIII, William A ^[2]; Dai, Sheng ^[1]

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1. ORNL
2. California Institute of Technology, Pasadena

Pyrolysis of phenolic resins leads to carbon formation. Simulating this resin-to-carbon process atomistically is a daunting task. In this paper, we attempt to model the initial stage of this process by using the ReaxFF reactive force field, which bridges quantum mechanical and molecular mechanical methods. We run molecular dynamics simulations to examine the evolution of small molecules at different temperatures. The main small-molecule products found include H{sub 2}O, H{sub 2}, CO, and C{sub 2}H{sub 2}. We find multiple pathways leading to H{sub 2}O formation, including a frequent channel via {beta}-H elimination, which has not been proposed before. We determine the reaction barrier for H{sub 2}O formation from the reaction rates obtained at different temperatures. We also discuss the relevance of our simulations to previous experimental observations. This work represents a first attempt to model the resin-to-carbon process atomistically.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 967125
• Journal Information: Journal of Physical Chemistry A, Journal Name: Journal of Physical Chemistry A Journal Issue: 25 Vol. 113
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CARBON
CARBONIZATION
CHEMICAL REACTION KINETICS
MOLECULAR DYNAMICS METHOD
PHENOLS
PYROLYSIS
RESINS
SIMULATION
SYNTHESIS