纳米MgO吸附火灾有害气体及炭烟颗粒模拟

The simulation of nano MgO adsorbing noxious gas and carbon particle generated in fire

建立0．4～3．0nm的MgO吸附烟气中CO、SO2等有害气体及炭烟颗粒的模型，基于分子动力学原理，采用L—J势函数和L—B组合规则，模拟纳米MgO对炭烟颗粒、C0等的吸附、吸收过程。计算量化了控烟过程中的主要技术参数（纳米MgO粒径、比表面积、吸附时间及温度），分析纳米MgO粒径和温度的变化对吸附性能的影响。结果表明，在1000K温度以下及在0．9nm作用范围内，纳米MgO均可迅速吸附炭烟颗粒及C0等气体，加速炭烟颗粒凝并、沉降过程，降低其在烟气中的浓度。

A model has been built about the partical size of MgO from 0.4 nm to 3.0 nm adsorbing the noxious gas such as CO. SO2 in smoke. Based on the theory of MD, it simulated the process of the nano MgO adsorbing the gas （carbon particle. CO, etc. ）,adopting l.-J potential function and the rule of I. B composition. It has quantized the major paramet~,rs （including the particle size of nano MgO, specific surface area, adsorbing time and tempreture） of the adsorbing process and analysed the affection by the alteration of the particle size and temperature of MgO. It shows that the nano MgO can immediately adsorb the carbon particle and CO, accelerate the process of the coagula tion and sendimentation of the carbon particle and reduce the density of the noxious gas in the smoke, with lhe tempreture of 1 000 K below and within the limits of 0.9 nm.