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Using classical methods to start quantum mechanical calculations for microporosity and mesoporosity
Adsorption ( IF 3.3 ) Pub Date : 2020-09-15 , DOI: 10.1007/s10450-020-00267-8
James Condon

One primary measurement of open porosity uses physical adsorption isotherm, amount adsorbed versus gas pressure. Classical treatments, including the BET, cannot fit the isotherm for its full range, therefore standard curves have been created from non-porous materials for comparison. This classical method yields three output parameters, two surface areas, pore and external, relative to the standard. The third output is moles of material needed to fill the pores. A modern treatment using quantum mechanics and thermodynamics, call χ/ESW, yields seven physical quantities. However, the calculation requires a non-linear least squares routine, with initial parameters to find a minimum. In this paper the possibility of using the answers from the classical method as a first approximation is explored, with no need for a standard since χ/ESW treatment is used as a self-standard. Within limits, this works well for microporosity but mesoporosity presents some problems with one of the parameters.



中文翻译:

使用经典方法开始微孔和中孔的量子力学计算

开孔率的一种主要测量方法是使用物理吸附等温线,吸附量与气压的关系。包括BET在内的经典处理方法无法满足其等温线的整个范围,因此已使用无孔材料创建了标准曲线以进行比较。相对于标准品,此经典方法产生三个输出参数,两个表面积,孔和外部。第三输出是填充孔所需的材料的摩尔数。使用量子力学和热力学的现代方法称为χ/ ESW,产生七个物理量。但是,该计算需要一个非线性最小二乘例程,并带有初始参数以找到最小值。本文探讨了将经典方法的答案用作第一近似的可能性,不需要标准,因为χ/ ESW处理被用作自标准。在一定范围内,这对于微孔非常有效,但中孔带来了其中一个参数的问题。

更新日期:2020-09-15
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