Simulation of softwood lignin gasification in supercritical carbon dioxide

Tao Wang, Xiangyang Liu* (Corresponding Author), Jimin Xu, Waheed Afzal, Maogang He

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The abundant and renewable lignin resource has attracted increasingly attention. Supercritical carbon dioxide has excellent properties in catalytic gasification. In this paper, a molecular model of softwood-lignin was established to as a reactant. ReaxFF molecular dynamics simulation method was used to simulate the gasification of softwood in supercritical carbon dioxide environment with nano-platinum particles as catalysts. The method of slow temperature rise (80K/ps) was adopted, and the system was studied at a constant temperature 1700K. The cleavage of different bond at the initial stage of reaction were studied, and the different gasification production under the action of catalysts in supercritical carbon dioxide were analyzed and compared with the non-catalyst
condition. The result shows with the addition of catalyst, the amount of CO2 cracking increases, the number of H2 and CO molecules produced was increased, and the reaction rate increases.
Original languageEnglish
Article number101959
Number of pages4
JournalJournal of CO2 Utilization
Early online date10 Mar 2022
Publication statusPublished - 1 May 2022

Bibliographical note

Acknowledgments: The supports which are provide by the National Natural Science Foundation of China (No.51936009 and No. 51721004) for the completion of this work are gratefully acknowledged.

Data Availability Statement

Supplementary Information
Supplementary data associated with this article can be found in the online version at doi:10.1016/j.jcou.2022.101959.


  • Lignin
  • Gasification
  • Supercritical carbon dioxide


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