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A new determination method of absolute adsorption isotherm of supercritical gases under high pressure with a special relevance to density-funcitional theory study

机译:与密度泛函理论研究特别相关的高压下超临界气体绝对吸附等温线测定的新方法

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摘要

A new determination method of an absolute adsorbedamount n_(ab from the surface excess mass n_(ex) for high-pressure adsorption isotherms of a suercritica gas was proposed.The effectiveness of new method was examined by using the density-functional theory (DFT).The DFT study showe dthat thsi analysis can provide reasonable results;both of the absolute adsorbed amount determined from the proposed method and the DFT agreed within 5% at 90 MPa and only 1% below 5 MPa. Furthermore,we applied this new method to the experimental surface excess isotherm in the literature,which has a maximum.The analyzed absorlute adsorption isotherm from the surface excess adsorption isotherm having a maximum were of IUPAC type I or type II.This method gave the thickness of the interfacial layer of the adsorbed phase.
机译:提出了一种从表面多余质量n_(ex)求得硫化硅气体高压吸附等温线的绝对吸附量n_(ab)的新方法。使用密度泛函理论(DFT)检验了新方法的有效性。 DFT研究表明,该分析可以提供合理的结果;根据建议的方法和DFT确定的绝对吸附量在90 MPa时均在5%以内,而在5 MPa以下时仅为1%。从表面过量吸附等温线分析的最大吸附等温线最大为IUPAC I型或II型。该方法给出了吸附相的界面层厚度。

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