Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field
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 small-molecule 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.
Additional Information
© 2009 American Chemical Society. Received: April 1, 2009; Revised Manuscript Received: May 7, 2009. Publication Date (Web): June 4, 2009. The work was supported by Office of Basic Energy Sciences, U.S. Department of Energy, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC.Additional details
- Eprint ID
- 15423
- DOI
- 10.1021/jp902986u
- Resolver ID
- CaltechAUTHORS:20090828-142258437
- DE-AC05-00OR22725
- Department of Energy (DOE)
- Created
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2009-09-09Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field