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• W2562886235 abstract "Lignocellulosic biomass is an abundant, rich source of aromatic compounds, but direct utilization of raw lignin has been hampered by both the high heterogeneity and variability of linking bonds in this biopolymer. Ab initio steered molecular dynamics (AISMD) has emerged both as a fruitful direct computational screening approach to identify products that occur through mechanical depolymerization (i.e., in sonication or ball-milling) and as a sampling approach. By varying the direction of force and sampling over 750 AISMD trajectories, we identify numerous possible pathways through which lignin depolymerization may occur in pyrolysis or through catalytic depolymerization as well. Here, we present eight unique major depolymerization pathways discovered via AISMD for the recently characterized spirodienone lignin branching linkage that may comprise around 10% weight of all lignin in some softwoods. We extract representative trajectories from AISMD and carry out reaction pathway analysis to identify energetically favorable pathways for lignin depolymerization. Importantly, we identify dynamical effects that could not be observed through more traditional calculations of bond dissociation energies. Such effects include thermodynamically favorable recovery of aromaticity in the dienone ring that leads to near-barrierless subsequent ether cleavage and hydrogen-bonding effects that stabilize newly formed radicals. Some of the most stable spirodienone fragments that reside at most 1 eV above the reactant structure are formed with only 2 eV barriers for C–C bond cleavage, suggesting key targets for catalyst design to drive targeted depolymerization of lignin." @default.
• W2562886235 created "2017-01-06" @default.
• W2562886235 creator A5050671822 @default.
• W2562886235 creator A5082847059 @default.
• W2562886235 date "2017-01-05" @default.
• W2562886235 modified "2023-10-02" @default.
• W2562886235 title "Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with <i>ab Initio</i> Steered Molecular Dynamics" @default.
• W2562886235 cites W1946970986 @default.
• W2562886235 cites W1970863842 @default.
• W2562886235 cites W1976747764 @default.
• W2562886235 cites W1976798212 @default.
• W2562886235 cites W1977607722 @default.
• W2562886235 cites W1980781458 @default.
• W2562886235 cites W1982204788 @default.
• W2562886235 cites W1982267818 @default.
• W2562886235 cites W1982703140 @default.
• W2562886235 cites W1984312473 @default.
• W2562886235 cites W1985718302 @default.
• W2562886235 cites W1986777233 @default.
• W2562886235 cites W1988338980 @default.
• W2562886235 cites W1991626626 @default.
• W2562886235 cites W1997065261 @default.
• W2562886235 cites W1998548865 @default.
• W2562886235 cites W1999057729 @default.
• W2562886235 cites W2005960625 @default.
• W2562886235 cites W2008545543 @default.
• W2562886235 cites W2011939488 @default.
• W2562886235 cites W2019059499 @default.
• W2562886235 cites W2021522476 @default.
• W2562886235 cites W2022155106 @default.
• W2562886235 cites W2023022618 @default.
• W2562886235 cites W2025458660 @default.
• W2562886235 cites W2025940329 @default.
• W2562886235 cites W2026624647 @default.
• W2562886235 cites W2027267334 @default.
• W2562886235 cites W2031430816 @default.
• W2562886235 cites W2034308551 @default.
• W2562886235 cites W2036964009 @default.
• W2562886235 cites W2041954798 @default.
• W2562886235 cites W2046516293 @default.
• W2562886235 cites W2052190020 @default.
• W2562886235 cites W2054253597 @default.
• W2562886235 cites W2057598540 @default.
• W2562886235 cites W2059429000 @default.
• W2562886235 cites W2060764284 @default.
• W2562886235 cites W2061209480 @default.
• W2562886235 cites W2074571811 @default.
• W2562886235 cites W2074974429 @default.
• W2562886235 cites W2076314081 @default.
• W2562886235 cites W2076997674 @default.
• W2562886235 cites W2079298197 @default.
• W2562886235 cites W2079359179 @default.
• W2562886235 cites W2079866249 @default.
• W2562886235 cites W2082084766 @default.
• W2562886235 cites W2082704294 @default.
• W2562886235 cites W2090398820 @default.
• W2562886235 cites W2091115414 @default.
• W2562886235 cites W2091204011 @default.
• W2562886235 cites W2093805572 @default.
• W2562886235 cites W2095900397 @default.
• W2562886235 cites W2102288076 @default.
• W2562886235 cites W2105722596 @default.
• W2562886235 cites W2108602746 @default.
• W2562886235 cites W2120446525 @default.
• W2562886235 cites W2122427541 @default.
• W2562886235 cites W2122861372 @default.
• W2562886235 cites W2129396261 @default.
• W2562886235 cites W2137333756 @default.
• W2562886235 cites W2150582865 @default.
• W2562886235 cites W2157038473 @default.
• W2562886235 cites W2158251347 @default.
• W2562886235 cites W2161469143 @default.
• W2562886235 cites W2163052154 @default.
• W2562886235 cites W2165638832 @default.
• W2562886235 cites W2165853772 @default.
• W2562886235 cites W2242932006 @default.
• W2562886235 cites W2289148936 @default.
• W2562886235 cites W2317669784 @default.
• W2562886235 cites W2319563718 @default.
• W2562886235 cites W2320764839 @default.
• W2562886235 cites W2326768135 @default.
• W2562886235 cites W2334325268 @default.
• W2562886235 cites W2335413730 @default.
• W2562886235 cites W2335774309 @default.
• W2562886235 cites W2339735394 @default.
• W2562886235 cites W2399893005 @default.
• W2562886235 cites W2441647337 @default.
• W2562886235 cites W2490646218 @default.
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• W2562886235 doi "https://doi.org/10.1021/acs.jpca.6b11414" @default.
• W2562886235 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28005362" @default.
• W2562886235 hasPublicationYear "2017" @default.
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