O-09　Analysis of Pyrolysis Products of Hemicelluloses from Softwoods and Hardwoods on ReaxFF-MD Simulation

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  • O-09　ReaxFF-MDシミュレーションによる針葉樹および広葉樹由来ヘミセルロースの熱分解生成物の解析

Abstract

<p>The pyrolysis reaction of hemicellulose was analyzed by reactive molecular dynamics (ReaxFF-MD) simulation. Four molecular models of hemicelluloses were used: O-Acetyl-galactoglucomannan and Arabino-4-O-metylglucuronoxylan from softwood, and O-Acetyl-4-O-methylglucuronoxylan and Glucomannan from hardwood. From the atomic trajectories obtained by simulation, the pyrolysis behavior and detailed chemical species of the four hemicelluloses were evaluated. As pyrolysis products of hemicellulose, chemical species mainly classified as linear alcohols, linear ketones and aldehydes were observed.</p>

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