用伊辛模型研究介观孔与微观孔连接的吸附-脱附过程
Adsorption desorption processes on mesoscopic pores conected to microscopic pores of complex geometry using the Ising model
摘要：
在这项工作中，我们报告的研究氮吸附和解吸到固体表面上使用计算机模拟的三维伊辛模型，系统具有复杂的多孔结构在介观和微观水平。吸附和脱附过程之间的滞后循环出现，我们发现，其特性是依赖于孔的几何形状和表面流体相互作用的强度。我们还获得了平均吸附等温线，这代表了不同形状的孔的组合，并显示出强大的跳跃在某些值的化学势作为结果的孔的结构。最后，我们比较了我们的结果与实验数据，并报告了微观孔与介孔连接的填充过程。有人认为，这些预测对研究提高石油采收率和设计新的纳米材料等的研究人员是有用的。
英文摘要：
In this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A hysteresis cycle between the adsorption and desorption processes appears and we find that its characteristics are dependent on the geometry of the pore and on the strength of the surface fluid interaction. We obtained also an average adsorption isotherm, which represents a combination of differently shaped pores, and shows robust jumps at certain values of the chemical potential as a consequence of the structures of the pores. Lastly, we compare our results with experimental data and also report the filling process of microscopic pores connected with mesopores. It is argued that these predictions are useful for researchers working on the enhanced recovery of oil and for the design of new nanomaterials, among others.
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