水分子在高岭土中吸附特性的蒙特卡罗模拟研究(英文)

Monte Carlo Simulation on Adsorption Characteristics of Water in Kaolin

利用巨正则系综蒙特卡罗方法模拟高岭土对水分子的吸附特性。通过数值计算和实验分析,表征不同温度、压强及阳离子交换条件下高岭土的吸附机理。研究表明数值分析与实验结果吻合较好。温度和压强对高岭土的吸附性质有着明显影响。铝置换硅使得高岭土的活性有了大幅度提高。此外,不同阳离子的引入,不仅能平衡体系的电价,还能不同程度地改变高岭土的吸附特性。

A grand canonical Monte Carlo simulation method was used to analyze the adsorption characteristic of water in kaolin.To understand the adsorption mechanisms,the numerical analysis and the corresponding experiments at different temperatures and pres-sures with the exchange of various cations were carried out.The results show that the experimental results can be simulated with the numerical analysis.The temperature and pressure both have effects on the water adsorption in kaolin.The reactivity of kaolin can be improved by the exchange of aluminum in silicon.Moreover,the introduction of different cations can equilibrate the electrovalence and change the adsorption characteristic of kaolin to a certain extent.