Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field

De En Jiang, Adri C.T. Van Duin, William A. Goddard, Sheng Dai

Research output: Contribution to journalArticle

81 Citations (Scopus)

Abstract

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 smallmolecule products found include H 2O, H 2, CO, and C 2H 2. We find multiple pathways leading to H 2O formation, including a frequent channel via β-H elimination, which has not been proposed before. We determine the reaction barrier for H 2O 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.

Original languageEnglish (US)
Pages (from-to)6891-6894
Number of pages4
JournalJournal of Physical Chemistry A
Volume113
Issue number25
DOIs
StatePublished - Jun 25 2009

Fingerprint

phenolic resins
carbonization
Carbonization
field theory (physics)
Carbon
resins
carbon
Resins
Carbon Monoxide
Reaction rates
pyrolysis
Molecular dynamics
elimination
reaction kinetics
Pyrolysis
simulation
molecular dynamics
Temperature
Molecules
temperature

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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abstract = "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 smallmolecule products found include H 2O, H 2, CO, and C 2H 2. We find multiple pathways leading to H 2O formation, including a frequent channel via β-H elimination, which has not been proposed before. We determine the reaction barrier for H 2O 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.",
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Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. / Jiang, De En; Van Duin, Adri C.T.; Goddard, William A.; Dai, Sheng.

In: Journal of Physical Chemistry A, Vol. 113, No. 25, 25.06.2009, p. 6891-6894.

Research output: Contribution to journalArticle

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AU - Jiang, De En

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