Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

网站地图 | English | 公务邮箱

About the library

Background
History
Leadership
Organization

Opening Hours
Collections
Help Via Email

Electronic Information Resources

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

详细信息查看全文

作者：Mo Zheng¹ ; Ze Wang¹ ; Xiaoxia Li ; ^{xxia@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author} ; Xianjie Qiao¹ ; Wenli Song¹ ; Li Guo ; ^{lguo@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author}
关键词：ReaxFF MD ; Cellulose pyrolysis ; Reaction generation ; Product distribution ; Reaction pathway
刊名：Fuel
出版年：2016
出版时间：1 August 2016
年：2016
卷：177
期：Complete
页码：130-141
全文大小：2854 K

文摘

•: Cellulose pyrolysis is simulated with large-scale models by GPU-based ReaxFF MD.
•: Chemical mechanisms studied with the unique VARxMD for reaction analysis.
•: Overall spectrum of product tendency and underlying detailed reactions revealed.
•: Simulated product evolution (500–1400 K) agrees well with Py-GC/MS (673–1073 K).
•: A reaction scheme for major pyrolyzates is obtained.

NGLC 2004-2010.National Geological Library of China All Rights Reserved.
Add:29 Xueyuan Rd,Haidian District,Beijing,PRC. Mail Add: 8324 mailbox 100083
For exchange or info please contact us via email.