Molecular dynamic simulation based study on pyrolysis mechanism of hemicellulose

HUANG Jinbao1; TONG Hong1; LI Weimin1; WU Dan2 1.School of Science

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Molecular dynamic simulation based study on pyrolysis mechanism of hemicellulose

Thermal Power Generation Vol. 42, Issue 3, Pages: 25-30(2013)

更新时间：2025-09-28

- Molecular dynamic simulation based study on pyrolysis mechanism of hemicellulose
- 作者机构：
  
  1. 贵州民族大学理学院
  2. 贵州民族大学化学与环境科学学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： TK6
- Published：2013
- 稿件说明：
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HUANG Jinbao1, TONG Hong1, LI Weimin1, et al. Molecular dynamic simulation based study on pyrolysis mechanism of hemicellulose[J]. Thermal Power Generation, 2013, 42(3): 25-30.
DOI：

HUANG Jinbao1, TONG Hong1, LI Weimin1, et al. Molecular dynamic simulation based study on pyrolysis mechanism of hemicellulose[J]. Thermal Power Generation, 2013, 42(3): 25-30. DOI：

摘要

为从微观上了解半纤维素热解过程及其主要产物的形成机理

以包括3个支链、聚合度为10的木聚糖(即聚O-乙酰基-4-O-甲基葡萄糖醛酸基-阿拉伯糖基-β-D-木糖)为半纤维素模型化合物

运用Hyperchem软件对其热解过程进行了分子动力学模拟。模拟基于AMBER力场

采用周期性边界条件

温度范围300～1 300K。结果表明

温度上升到450K时

开始有羟基键断裂

随温度继续升高

550K时侧链苷键和主链苷键开始断裂

整个分子发生解聚

形成各种糖类单体

糖苷键断裂的同时发现环状单体内部键断裂形成各种分子碎片。模拟结果与相关文献的试验结果基本一致。此外

对模拟得到的各种分子碎片形成最终产物的可能途径进行了分析。

Abstract

To ascertain the mechanism of hemicellulose pyrolysis and formation of the main products

xylan that containing 3 side groups and with polymerization degree of 10 was selected as the model compound for hemicelluloses to conduct molecular dynamic simulation on the pyrolysis process

by Hyperchem software.On the basis of AMBER force field

the simulation was in periodic boundary conditions and within temperature range from 300 K to 1 300 K.The results showed that

hydroxyl bonds began to fracture when temperature arrived at 450 K.As the temperature increasing to about 550 K

a time-dependent depolymerization occurred in the xylan molecule and all kinds of carbohydrate monomers were formed by glucoside bonds rupture

at the same time

pyranoid rings were opened and all kinds of molecular fragments formed.The simulation results agreed well with that of the experiment.In addition

the possible formation pathways of major products through reactions of all kinds of molecular fragments were analyzed.

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