期刊
INTERNATIONAL JOURNAL OF THERMOPHYSICS
卷 34, 期 7, 页码 1169-1196出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10765-013-1482-3
关键词
Matrix of thermodynamic factors; Maxwell-Stefan diffusion; Molecular dynamics; Predictive models; Transport diffusion
资金
- Excellence Initiative by the German federal and state governments to promote science and research at German universities
- NWO-CW through an ECHO grant
- Stichting Nationale Computerfaciliteiten (National Computing Facilities Foundation, NCF)
- Nederlandse Organisatie voor Wetenschappelijk onderzoek (Netherlands Organization for Scientific Research, NWO)
Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.
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