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Molecular approach to adsorption hysteresis

机译:分子方法吸附滞后

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摘要

Capillary condensation hysteresis is studied by non-local density functional theory (NLDFT) and MC simulations with the example of nitrogen and argon adsorption in cylindrical pores of highly ordered MCM-41 materials. Good agreement is found between the theoretical predictions and experimental data. In sufficiently wide pores (>5nm in case of nitrogen) the NLDFT model predicts both the adsorption and desorption branches of the experimental isotherm.
机译:通过非局部密度泛函理论(NLDFT)和MC模拟研究了毛细管缩合滞后现象,并以氮气和氩气在高度有序MCM-41材料的圆柱孔中的吸附为例。在理论预测和实验数据之间发现了很好的一致性。在足够宽的孔中(对于氮气,> 5nm),NLDFT模型可以预测实验等温线的吸附和解吸分支。

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