多种木质素模型化合物的ReaxFF MD反应分子动力学模拟
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- 英文论文题名：Reactive Molecular Dynamics Simulations of Different Lignin Models
- 论文作者：张婷婷 ; 李晓霞 ; 郑默 ; 聂峰光 ; 郭力
- 英文论文作者：Tingting Zhang ; Xiaoxia Li ; Mo Zheng ; Fengguang Nie ; Li Guo ; Institute of Process Engineering ; Chinese Academy of Sciences ; University of Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院过程工程研究所;中国科学院大学;
- 论文关键词：ReaxFF MD ; VARxMD ; 木质素模型化合物 ; 连接键型
- 英文论文关键词：ReaxFF MD ; VARxMD ; lignin model compounds ; linkage
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十六分会：燃烧化学
- 语种：中文
- 分类号：O636.2
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十六分会 ; 燃烧化学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：416k
- 原文格式：D
- 会议级别：全国
摘要
本文应用基于GPU加速的Reax FF MD反应分子动力学模拟方法探索了多种木质素模型化合物的热解过程。选用的模型化合物包括愈创木基型单体、β-O-4型二聚体以及Adler提出的包含9种类型连接键的十六聚体模型化合物。利用VARxM D独特的化学反应分析功能,对Reax FF MD模拟结果进行了分析,比较了不同规模的木质素模型化合物得到的模拟结果。对比发现,与单体或二聚体模型化合物相比,含多种类型连接键的十六聚体模型化合物不仅能揭示不同官能团、连接键的反应机理,还能揭示其相互影响关系,如化学键较弱的α-O-4和β-O-4型连接键断键后对与其相连的化学键较强的其他连接键(如4-O-5、β-5等)发生反应的影响。结果说明,大规模木质素模型化合物的Reax FF MD模拟研究能帮助认识真实木质素体系的热解过程~a
GPU-enabled reactive molecular dynamics(Reax FF MD) were employed to explore the pyrolysis of different lignin model compounds, including guaiacyl monomer, β-O-4 dimer and Adler softwood lignin model containing nine types of linkages. The Reax FF MD simulation results of different lignin models were analyzed by using VARx MD, the unique chemical reaction analysis software. Compared with the monomeric and dimeric lignin model compounds, the Adler lignin model can give more useful descriptions about the mechanisms of lignin pyrolysis, which displays the cleavage effects of α-O-4 and β-O-4 linkages on their neighboring 4-O-5 and β-5 linkage reactions.
GPU-enabled reactive molecular dynamics(Reax FF MD) were employed to explore the pyrolysis of different lignin model compounds, including guaiacyl monomer, β-O-4 dimer and Adler softwood lignin model containing nine types of linkages. The Reax FF MD simulation results of different lignin models were analyzed by using VARx MD, the unique chemical reaction analysis software. Compared with the monomeric and dimeric lignin model compounds, the Adler lignin model can give more useful descriptions about the mechanisms of lignin pyrolysis, which displays the cleavage effects of α-O-4 and β-O-4 linkages on their neighboring 4-O-5 and β-5 linkage reactions.
引文
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[3]Adler,E.Wood Sci.Technol.1977,11(3):50.
[4]Liu,J.;Li X.;Guo L.;et al.Mol.Graph.Model.2014,53:13-22.