Application of ReaxFF molecular dynamics on coal thermal reaction mechanism
LI Yingying
WANG Jieping
LI Guangyue
LIANG Yinghua
Abstract：In order to investigate the pyrolysis mechanism of coal and find the reaction path and intermediate products from microscopics,the reactive force field (ReaxFF) molecular dynamics was adopted to study the pyrolysis of coal.The establishment of coal molecules,the processing of the results during simulation were introduced.The mechanism of pyrolysis,oxidation and hydrothermal reaction were explained by the distribution of familiar products and elementary reactions which could be got through detecting the free radicals in the pyrolysis.The application of ReaxFF molecular dynamics on the field was forecast.The generation pathways of main products,the kinds of the products and the generation sequence of the products could be gotten by simulating the thermal reaction of coal through ReaxFF.The interactions between coal molecules and other molecules in the pyrolysis also could be gotten.Quantitative relation between simulation temperature and actual temperature could be figured out by time temperature equivalence principle.A lot of time could be saved by corresponding post processor to process the data in the pyrolysis.
Keywords：coal thermal reactioncoal pyrolysismolecular dynamic simulation
Publication Date：2017-01-01