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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.17615 |
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| _version_ | 1866908932108189696 |
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| author | Schmitt, Sebastian Hasse, Hans Stephan, Simon |
| author_facet | Schmitt, Sebastian Hasse, Hans Stephan, Simon |
| contents | Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We tackle this issue and present an entropy scaling framework for predicting mixture self-diffusion coefficients as well as mutual diffusion coefficients in a thermodynamically consistent way. The predictions of the mixture diffusion coefficients are made based on information on the self-diffusion coefficients of the pure components and the infinite-dilution diffusion coefficients. This is accomplished using information on the entropy of the mixture, which is taken here from molecular-based equations of state. Examples for the application of the entropy scaling framework for the prediction of diffusion coefficients in mixtures illustrate its performance. It enables predictions over a wide range of temperatures and pressures including gaseous, liquid, supercritical, and metastable states - also for strongly non-ideal mixtures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_17615 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Entropy Scaling for Diffusion Coefficients in Fluid Mixtures Schmitt, Sebastian Hasse, Hans Stephan, Simon Chemical Physics Applied Physics Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We tackle this issue and present an entropy scaling framework for predicting mixture self-diffusion coefficients as well as mutual diffusion coefficients in a thermodynamically consistent way. The predictions of the mixture diffusion coefficients are made based on information on the self-diffusion coefficients of the pure components and the infinite-dilution diffusion coefficients. This is accomplished using information on the entropy of the mixture, which is taken here from molecular-based equations of state. Examples for the application of the entropy scaling framework for the prediction of diffusion coefficients in mixtures illustrate its performance. It enables predictions over a wide range of temperatures and pressures including gaseous, liquid, supercritical, and metastable states - also for strongly non-ideal mixtures. |
| title | Entropy Scaling for Diffusion Coefficients in Fluid Mixtures |
| topic | Chemical Physics Applied Physics |
| url | https://arxiv.org/abs/2409.17615 |