燃煤飞灰碳质颗粒与水相互作用的模拟研究  

Study of the Simulation of the Interaction Between Water and Carbon-contained Particles in Flying Ash Produced in Combustion of Coal

作　　者：吕海华[1] 郭欣[1] 

机构地区：[1]华中科技大学煤燃烧国家重点实验室,湖北武汉430074

出　　处：《热能动力工程》2016年第11期59-63,共5页Journal of Engineering for Thermal Energy and Power

基　　金：国家重点基础研究发展规划基金资助项目(2013CB228504)

摘　　要：本文采用分子动力学熔融—淬火法建立微孔无定形碳原子结构模型,运用GCMC(巨正则蒙特卡罗方法)研究水汽在模型中的吸附情况。构建了不同初始密度的碳质颗粒模型,分别计算了该碳质颗粒的径向分布函数,孔径分布曲线等参数,同时研究了不同初始密度的碳质颗粒对水分子的吸附等温线,考察了温度对单一初始密度碳质颗粒吸附水分子的影响。研究表明:相同原子数目的无定形碳质颗粒,其初始密度越大,则其内部出现较大孔径的概率越小;随着初始密度的增加,碳质颗粒吸附的水分子数目逐渐减少;同时,随着温度的增加,碳质颗粒吸附水分子的数目也不断减少。A model for the microporous amorphous carbon atomic configuration was established by using the molecular dynamics melting-quenching method and the adsorption of water-steam in the model was investigated. A model for carboncontained particles at various initial densities was built and the radial distribution function and pore diameter distribution curves of the carbon-contained particles were calculated respectively. In the meantime,the isotherm of the carbon-contained particles to adsorb water molecules at various initial densities was studied and the influence of the temperature on the carbon-contained particles at a single initial density to adsorb water molecules was also investigated. It has been found that for amorphous carbon-contained particles having a same number of atoms,the greater the initial density,the smaller the probability of a relatively big pore diameter will emerge inside. With an increase of the initial density,the number of water molecules adsorbed by the carbon-contained particles will gradually decrease. At the same time,with an increase of temperature,the number of water molecules adsorbed by the carboncontained particles will continuously decrease.

关 键 词：煤粉 分子动力学 巨正则蒙特卡罗方法 碳质颗粒 水分子 吸附等温线 

分 类 号：TK09[动力工程及工程热物理]