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Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder

Published on Feb 4, 2019in ACS Sustainable Chemistry & Engineering6.97
路 DOI :10.1021/acssuschemeng.8b05665
Josh V. Vermaas10
Estimated H-index: 10
(NREL: National Renewable Energy Laboratory),
Lauren D. Dellon2
Estimated H-index: 2
(NU: Northwestern University)
+ 2 AuthorsMichael F. Crowley36
Estimated H-index: 36
(NREL: National Renewable Energy Laboratory)
Abstract
Lignin is an abundant aromatic heteropolymer found in secondary plant cell walls and is a potential feedstock for conversion into bioderived fuels and chemicals. Lignin chemical diversity complicates traditional structural studies, and so, relatively little experimental evidence exists for how lignin structure exists in aqueous solution or how lignin polymers respond to changes in their chemical environment. Molecular modeling can address these concerns; however, prior computational structural lignin models typically did not capture lignin heterogeneity, as only a few polymers were considered. LigninBuilder creates a framework for building structural libraries for lignin from existing topological libraries, permitting significantly greater diversity of lignin structures to be sampled at atomic detail. As a demonstration of its capabilities, LigninBuilder was applied to three libraries of lignin from hardwood, softwood, and grass, and the resulting polymer structures were simulated in an aqueous environmen...
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#1Pranjali D. Muley (LSU: Louisiana State University)H-Index: 7
#2Justin K. Mobley (UK: University of Kentucky)H-Index: 7
Last. Dorin Boldor (LSU: Louisiana State University)H-Index: 21
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Abstract Biomass deconstruction and lignin depolymerization was performed using three different deep eutectic solvents. Various temperature (110掳, 130掳, and 150鈥癈) and time (1, 5, 10, 15鈥痬in) conditions were tested in a 2450鈥疢Hz microwave reactor. Oxalic acid (130鈥癈, 15鈥痬in) and formic acid DES (150鈥癈, 15鈥痬in) gave the highest lignin yield. Microwave heating reduced the processing time significantly. NMR characterization shows that microwave heating promotes selective bond cleavage during lig...
2 CitationsSource
#1Jianming Tao (SWU: Southwest University)
#2Sheng Li (SWU: Southwest University)H-Index: 2
Last. Guohua Zhao (SWU: Southwest University)H-Index: 17
view all 6 authors...
AbstractLignin is the second most abundant biorenewable polymers only next to cellulose and is ubiquitous in various plant foods. In food industry, lignin often presented as a major component of by-products from plant foods. In the last decade, the food and nutritional interests of lignin attracted more and more attentions and great progresses have been accomplished. In the present review, the structure, physicochemical properties, dietary occurrence and preparation methods of lignin from food r...
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