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dc.contributor.authorLiu, Fang
dc.contributor.authorMar, Brendan D.
dc.contributor.authorQi, Helena Wen
dc.contributor.authorKulik, Heather Janine
dc.date.accessioned2016-11-15T20:32:27Z
dc.date.available2016-11-15T20:32:27Z
dc.date.issued2015-05
dc.date.submitted2015-05
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttp://hdl.handle.net/1721.1/105336
dc.description.abstractThe directed depolymerization of lignin biopolymers is of utmost relevance for the valorization or commercialization of biomass fuels. We present a computational and theoretical screening approach to identify potential cleavage pathways and resulting fragments that are formed during depolymerization of lignin oligomers containing two to six monomers. We have developed a chemical discovery technique to identify the chemically relevant putative fragments in eight known polymeric linkage types of lignin. Obtaining these structures is a crucial precursor to the development of any further kinetic modeling. We have developed this approach by adapting steered molecular dynamics calculations under constant force and varying the points of applied force in the molecule to diversify the screening approach. Key observations include relationships between abundance and breaking frequency, the relative diversity of potential pathways for a given linkage, and the observation that readily cleaved bonds can destabilize adjacent bonds, causing subsequent automatic cleavage.en_US
dc.description.sponsorshipMassachusetts Institute of Technology (Research Support Corporation, Reed Grant)en_US
dc.description.sponsorshipUnited States. Dept. of Energy. Computational Science Graduate Fellowship Program (DOE-CSGF)en_US
dc.description.sponsorshipBurroughs Wellcome Fund (Career Award at the Scientific Interface)en_US
dc.language.isoen_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/acs.jpca.5b03503en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceProf. Kulik via Erja Kajosaloen_US
dc.titleAb Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathwaysen_US
dc.typeArticleen_US
dc.identifier.citationMar, Brendan D., Helena W. Qi, Fang Liu, and Heather J. Kulik. “Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways.” Journal of Physical Chemistry A 119, no. 24 (June 18, 2015): 6551-6562.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.contributor.approverKulik, Heather Janineen_US
dc.contributor.mitauthorMar, Brendan D.
dc.contributor.mitauthorQi, Helena Wen
dc.contributor.mitauthorKulik, Heather Janine
dc.relation.journalJournal of Physical Chemistry Aen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsMar, Brendan D.; Qi, Helena W.; Liu, Fang; Kulik, Heather J.en_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-2128-1791
dc.identifier.orcidhttps://orcid.org/0000-0001-9342-0191
mit.licensePUBLISHER_POLICYen_US


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