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Adsorption hysteresis and capillary condensation in disordered porous solids: a density functional study

机译:无序多孔介质中的吸附滞后和毛细凝聚   固体:密度泛函研究

摘要

We present a theoretical study of capillary condensation of fluids adsorbedin mesoporous disordered media. Combining mean-field density functional theorywith a coarse-grained description in terms of a lattice-gas model allows us toinvestigate both the out-of-equilibrium (hysteresis) and the equilibriumbehavior. We show that the main features of capillary condensation indisordered solids result from the appearance of a complex free-energy landscapewith a large number of metastable states. We detail the numerical proceduresfor finding these states, and the presence or absence of transitions in thethermodynamic limit is determined by careful finite-size studies.
机译:我们目前对吸附在介孔无序介质中的流体进行毛细管冷凝的理论研究。将平均场密度泛函理论与根据晶格气体模型进行的粗粒度描述相结合,使我们能够研究失衡(滞后)和平衡行为。我们表明,毛细管凝结无序固体的主要特征是由于具有大量亚稳态的复杂自由能态的出现。我们详细介绍了找到这些状态的数值程序,并且通过仔细的有限尺寸研究确定了热力学极限中是否存在转变。

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