Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models
The aim of this thesis is the characterization of diffusive mass transport in liquids with dissolved gas through analysis of structure-property relationships in a variety of fluid systems. For this, systematically selected binary mixtures of a liquid solvent with a dissolved gas close to infinite di...
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| Format: | Online |
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FAU University Press
2025
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| Online pristup: | ONIX_20251215T160010_9783961477272_4 |
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| _version_ | 1869521511423934464 |
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| author | Lenahan, Frances Daggett |
| author_browse | Lenahan, Frances Daggett |
| author_facet | Lenahan, Frances Daggett |
| author_sort | Lenahan, Frances Daggett |
| collection | Directory of Open Access Books |
| description | The aim of this thesis is the characterization of diffusive mass transport in liquids with dissolved gas through analysis of structure-property relationships in a variety of fluid systems. For this, systematically selected binary mixtures of a liquid solvent with a dissolved gas close to infinite dilution have been investigated by dynamic light scattering experiments and molecular dynamics simulations. Within this thesis, details on analyzing the molecular structure of the fluid using simulation results as well as improvements to molecular force fields are given. The evaluation of results is performed over 89 different mixture combinations of a liquid with a dissolved gas, totaling 451 diffusivities. The 17 liquid solvents can be classified as linear, branched, or cyclic alkanes, linear alcohols, an acid, an ester, or an ionic liquid and the 11 different gases vary in terms of molecular weight, size, shape, and polarity. A simple, predictive engineering model is presented, which is empirically developed based on these 451 experimental diffusivity results and requires only the solvent dynamic viscosity and density, the temperature, and the molar mass and core volume of both mixture components. A group contribution method is presented which is used to calculate the molar core volume. The average absolute relative deviation between prediction and experimental results is less than 20%. The model is additionally evaluated against 314 diffusivities from the literature for binary mixtures close to infinite dilution of one component and the average absolute relative deviation is 24%. This positive evaluation includes data for gaseous mixtures, suggesting that the model reflects a realistic behavior, since it is able to perform beyond the scope of its development. |
| format | Online |
| id | doab-20.500.12854ir-170249 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2025 |
| publishDateRange | 2025 |
| publishDateSort | 2025 |
| publisher | FAU University Press |
| publisherStr | FAU University Press |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1702492025-12-16T05:36:18Z Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models Lenahan, Frances Daggett Prediction Mischungen Flüssigkeiten mit darin gelösten Gasen Liquids with Dissolved Gas Experimente Experiments Diffusion Binary Mixture Thermophysikalische Eigenschaften Simulation Vorhersagemodell Thermophysical Properties thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TH Energy technology and engineering::THV Alternative and renewable energy sources and technology thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TT Other technologies and applied sciences::TTB Applied optics::TTBL Laser technology and holography The aim of this thesis is the characterization of diffusive mass transport in liquids with dissolved gas through analysis of structure-property relationships in a variety of fluid systems. For this, systematically selected binary mixtures of a liquid solvent with a dissolved gas close to infinite dilution have been investigated by dynamic light scattering experiments and molecular dynamics simulations. Within this thesis, details on analyzing the molecular structure of the fluid using simulation results as well as improvements to molecular force fields are given. The evaluation of results is performed over 89 different mixture combinations of a liquid with a dissolved gas, totaling 451 diffusivities. The 17 liquid solvents can be classified as linear, branched, or cyclic alkanes, linear alcohols, an acid, an ester, or an ionic liquid and the 11 different gases vary in terms of molecular weight, size, shape, and polarity. A simple, predictive engineering model is presented, which is empirically developed based on these 451 experimental diffusivity results and requires only the solvent dynamic viscosity and density, the temperature, and the molar mass and core volume of both mixture components. A group contribution method is presented which is used to calculate the molar core volume. The average absolute relative deviation between prediction and experimental results is less than 20%. The model is additionally evaluated against 314 diffusivities from the literature for binary mixtures close to infinite dilution of one component and the average absolute relative deviation is 24%. This positive evaluation includes data for gaseous mixtures, suggesting that the model reflects a realistic behavior, since it is able to perform beyond the scope of its development. 2025-12-16T05:36:17Z 2025-12-16T05:36:17Z 2025-12-15T15:02:30Z 2024 book ONIX_20251215T160010_9783961477272_4 https://library.oapen.org/handle/20.500.12657/109124 9783961477272 9783961477265 https://directory.doabooks.org/handle/20.500.12854/170249 eng FAU Studies Chemical and Biological Engineering open access image/jpeg Attribution 4.0 International https://library.oapen.org/bitstream/20.500.12657/109124/1/9783961477272.pdf FAU University Press 10.25593/978-3-96147-727-2 10.25593/978-3-96147-727-2 2c600dea-eece-4066-87be-da335e323fdb 9783961477272 9783961477265 88 Erlangen open access |
| spellingShingle | Prediction Mischungen Flüssigkeiten mit darin gelösten Gasen Liquids with Dissolved Gas Experimente Experiments Diffusion Binary Mixture Thermophysikalische Eigenschaften Simulation Vorhersagemodell Thermophysical Properties thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TH Energy technology and engineering::THV Alternative and renewable energy sources and technology thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TT Other technologies and applied sciences::TTB Applied optics::TTBL Laser technology and holography Lenahan, Frances Daggett Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title | Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title_full | Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title_fullStr | Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title_full_unstemmed | Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title_short | Diffusion in Liquids with Dissolved Gases by Dynamic Light Scattering Experiments, Equilibrium Molecular Dynamics Simulations, and Prediction Models |
| title_sort | diffusion in liquids with dissolved gases by dynamic light scattering experiments equilibrium molecular dynamics simulations and prediction models |
| topic | Prediction Mischungen Flüssigkeiten mit darin gelösten Gasen Liquids with Dissolved Gas Experimente Experiments Diffusion Binary Mixture Thermophysikalische Eigenschaften Simulation Vorhersagemodell Thermophysical Properties thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TH Energy technology and engineering::THV Alternative and renewable energy sources and technology thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TT Other technologies and applied sciences::TTB Applied optics::TTBL Laser technology and holography |
| topic_facet | Prediction Mischungen Flüssigkeiten mit darin gelösten Gasen Liquids with Dissolved Gas Experimente Experiments Diffusion Binary Mixture Thermophysikalische Eigenschaften Simulation Vorhersagemodell Thermophysical Properties thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TH Energy technology and engineering::THV Alternative and renewable energy sources and technology thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TT Other technologies and applied sciences::TTB Applied optics::TTBL Laser technology and holography |
| url | ONIX_20251215T160010_9783961477272_4 |
| work_keys_str_mv | AT lenahanfrancesdaggett diffusioninliquidswithdissolvedgasesbydynamiclightscatteringexperimentsequilibriummoleculardynamicssimulationsandpredictionmodels |