Molecular Dynamics Simulations of Coal Pyrolysis Using Reactive Force Field:Effect of Heating Rate

来源 :第四届国际分子模拟大会(The International Conference on Molecular Simula | 被引量 : 0次 | 上传用户:dbscy001
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  Pyrolysis is a significant processes for coal conversion such as combustion,liquefaction,gasification and carbonization.It will be helpful for the utilization of coal by studying the effect of temperature and heating rate on coal pyrolysis.The process of coal pyrolysis is extremely complex due to the myriad reaction pathways.The relevant initial reaction rates and mechanisms are difficult to be determined experimentally because pyrolysis reactions take place at high temperature in an extremely short period of time and so the free radicals and the intermediates are hard to detect and replicate in the laboratory.The molecular dynamics based on reactive force field has been used to study the effect of heating rate on coal pyrolysis.The Morwell model was selected as representation of the coal.ReaxFF-MD simulations were performed at the temperature from 300 K to 2500 K with the heating rate of 10 K/ps,50 K/ps,100 K/ps,500 K/ps and 1000 K/ps,respectively.Results showed that the pyrolysis reaction was enhanced under higher heating rate.In addition,the production of tar was promoted and the yield of CO2 has little change with increasing heating rate.
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