煤热化学性质的量子化学研究

Quantum chemistry calculation on thermochemical properties of coal

针对不同煤阶的典型煤种褐煤、次烟煤、高挥发分烟煤、低挥发分烟煤和无烟煤,构建了9种分子结构模型,采用量子化学密度泛函计算方法,研究了煤的稳定性、发热量和燃烧反应热力学函数等热化学性质.结果显示,煤大分子在含碳量为85%附近具有较低的单位结合能、较高的发热量和反应活性.

Nine types of molecular structure models for typical coals at different ranks were constructed, which were lignite, sub-bituminous, high volatile bituminous, low volatile bituminous and anthracite. By using density functional method of quantum chemistry, the thermochemical properties of coal, such as the stability, calorific power and thermodynamic functions of combustion reaction were calculated based on these structure models. The results show that coal macromolecule with carbon content about 85 % has lower unit binding energy, higher calorific power and higher combustion reactivity.