Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
25
pubmed:dateCreated
2009-6-18
pubmed:abstractText
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(2)O, H(2), CO, and C(2)H(2). We find multiple pathways leading to H(2)O formation, including a frequent channel via beta-H elimination, which has not been proposed before. We determine the reaction barrier for H(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.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
25
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
6891-4
pubmed:year
2009
pubmed:articleTitle
Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field.
pubmed:affiliation
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. jiangd@ornl.gov
pubmed:publicationType
Journal Article