Predictive Darken Equation for Maxwell-Stefan Diffusivities in Multicomponent Mixtures
Predictive Darken Equation for Maxwell-Stefan Diffusivities in Multicomponent Mixtures
复制标题
多组分混合物中 Maxwell-Stefan 扩散系数的预测 Darken 方程
DOI：
10.1021/ie201008a
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发表时间：
2011
影响因子：
4.2
通讯作者：
A. Bardow
中科院分区：
文献类型：
--
作者：
Xin Liu;T. Vlugt;A. Bardow
本文介绍了用于预测多组分Maxwell-Stefan(MS)扩散系数的严格模型的推导和验证。MS理论为模拟气体和液体中的质量传输提供了一个可靠的框架。不幸的是，MS的扩散系数与浓度有关，在实际应用中需要考虑这一点。因此，对描述MS扩散系数的浓度依赖关系的模型有相当大的兴趣。虽然目前的实践使用经验模型来实现这一目的，但最近在分子模拟方面的工作倾向于基于物理的Darken方程。然而，达肯方程仅限于二元混合物，不能预测。在这项研究中，从线性响应理论和Onsager关系导出了MS扩散率的多组分变暗模型。此外，还提出了混合物中所需自扩散系数的预测模型，从而得到了预测Darken-LBV模型。我们将我们的新模型与...
This Article presents the derivation and validation of a rigorous model for the prediction of multicomponent Maxwell-Stefan (MS) diffusion coefficients. The MS theory provides a sound framework for modeling mass transport in gases and liquids. Unfortunately, MS diffusivities are concentration dependent, and this needs to be taken into account in practical applications. There is therefore a considerable interest in models describing the concentration dependence of MS diffusivities. While current practice employs empirical models for this purpose, recent work on molecular simulations favor the physically based Darken equation. The Darken equation, however, is limited to binary mixtures and is not predictive. In this study, a multicomponent Darken model for MS diffusivities is derived from linear response theory and the Onsager relations. In addition, a predictive model for the required self-diffusivities in the mixture is proposed, leading to the predictive Darken-LBV model. We compare our novel model to th...
影响因子：
2.6
作者：
A. Bardow;Ernesto Kriesten;M. Voda;F. Casanova;B. Blümich;W. Marquardt
通讯作者：
A. Bardow;Ernesto Kriesten;M. Voda;F. Casanova;B. Blümich;W. Marquardt