Reactive Molecular Dynamics Simulations of Biomass Pyrolysis and Combustion under Various Oxidative and Humidity Environments
Reactive Molecular Dynamics Simulations of Biomass Pyrolysis and Combustion under Various Oxidative and Humidity Environments
复制标题
各种氧化和湿度环境下生物质热解和燃烧的反应分子动力学模拟
DOI：
10.1021/acs.iecr.7b01714
复制
发表时间：
2017-11-01
影响因子：
4.2
通讯作者：
Lin, Shangchao
中科院分区：
文献类型：
--
作者：
Chen, Chao;Zhao, Lingling;Lin, Shangchao
Biomass, as a renewable carbon neutral energy source with abundant reserves, is a good candidate for future energy supplies. In this paper, a simplified biomass model composed of cellulose, hemicellulose, and lignin, described by a carefully selected reactive force field (ReaxFF), is investigated using molecular dynamics (MD) simulations. The pyrolysis and combustion processes of the biomass under different temperatures and oxidative and humidity conditions, are studied. We find that the individual products from the pyrolysis of the three biomass components are similar, including H2O, H2, CO, CO2, and small organic molecules. The calculated activation energies for C–C bond dissociation are 34.53, 26.08, and 16.23 kJ mol–1, respectively, for cellulose, hemicellulose, and lignin, consistent with the trend in experiments. Interestingly, light tar (C5–13) production reaches a maximum under intermediate temperatures, which could be further explored to optimize the production of light tar as liquid fuels. Compa...
