粒度对煤燃烧和热解动力学影响的量化研究

EFFECT OF PARTICLE SIZE ON THE KINETIC PARAMETERS OF THE COMBUSTION AND PYROLYSIS OF COAL BY QUANTUM CHEMISTRY METHOD

以六方石墨原子簇模拟纳米煤颗粒,采用量子化学AM1方法,研究了粒度对煤燃烧和热解动力学参数的影响规律.结果表明,粒度对煤粒燃烧和热解动力学参数有显著影响,Ea随着煤粒粒径的减小而减小,R则随粒径减小而增大,并且Ea和lnR均与粒径的倒数呈线性关系,这些影响规律与文献报道的实验结果一致.

The nanoparticles of coal was simulated by hexagonal graphite clusters, the regularity of effect of particle size on the combustion and pyrolysis kinetic parameters were researched by quantum chemistry method AM1. The results show that the particle size of coal particle has obvious effects on the kinetic parameters of combustion and pyrolysis; the apparent activation energy decreases and rate constant increases with the particle size of coal particle decreasing; and the apparent activation energy and the logarithm of rate constant have linear relation with the reciprocal of particle size. These regularines are consistent with experimental results of concerned documents.