Reconciling the relevant site model and dynamically corrected transition state theory

Vlugt T.J.H.; Van Den Bergh J.; Dubbeldam D.; Kapteijn F.

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Reconciling the relevant site model and dynamically corrected transition state theory

机译：调和相关站点模型和动态校正的过渡状态理论

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Recently, we introduced the Relevant Site Model (RSM) to describe the concentration dependency of the Maxwell-Stefan diffusion coefficient of guest molecules adsorbed in zeolites [J. Phys. Chem. C 113 (2009) 17840]. Here, we show that the RSM is directly related to dynamically corrected Transition State Theory (dcTST), providing a direct link between properties at the molecular scale and the macroscopic Maxwell-Stefan diffusivity. The formalism may be used to predict the Maxwell-Stefan diffusivity from dcTST simulations and the adsorption isotherm.

机译：最近，我们引入了相关位点模型（RSM）来描述吸附在沸石中的客体分子的麦克斯韦-斯蒂芬扩散系数的浓度依赖性[J. Chem.Sci。，2005，2，2，3]。物理化学C 113（2009）17840]。在这里，我们表明RSM与动态校正的过渡态理论（dcTST）直接相关，在分子尺度上的性质与宏观Maxwell-Stefan扩散率之间提供了直接联系。形式主义可用于根据dcTST模拟和吸附等温线预测Maxwell-Stefan扩散率。

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《Chemical Physics Letters》 |2010年第3期|共3页
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Vlugt T.J.H.; Van Den Bergh J.; Dubbeldam D.; Kapteijn F.;
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Reconciling the relevant site model and dynamically corrected transition state theory

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