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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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β-1型木质素二聚体高温蒸汽气化机理的理论研究
, PP. 813-819
Keywords: &beta,-1型木质素二聚体,密度泛函理论,高温纯蒸汽气化,分子动力学模拟
Abstract:
？以β-1型木质素二聚体为研究对象，采用以密度泛函理论b3lyp/6-31g（d，p）为基础的gaussian工具包对该木质素二聚体的高温纯蒸汽气化反应过程进行了分子动力学模拟研究。结果表明，在木质素二聚体高温蒸汽气化的初反应中，r4和r5的反应焓变较小分别为243.9和323.2kj/mol，cα-cβ键和cβ-c1键较易断裂。通过计算次反应路径的势垒，发现r4-1和r5-1反应的势垒较小分别为4.4和24.0kj/mol，因此，在该气化过程中会优先选择r4-1和r5-1路径。该反应路径最后得到的产物有甲醇、乙醇、苯酚、对羟基甲苯和对羟基苯甲醛，与实验产物吻合。
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