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Exploring porous materials: Modelling adsorption in porous media by classical density functional theory
Did you ever wonder how solid materials can catch CO2 out of the air? It’s called adsorption, and in this project, you will take a virtual step into the pores of these materials to explore efficient ways to predict adsorption behavior.
Keywords: Adsorption, CO2 capture, isotherms, process design, density functional theory
Adsorption-based processes like CO2 capture have the potential to reduce the concentration of CO2 in our atmosphere. Modeling adsorption-based processes requires knowledge of the adsorption behavior. Adsorption behavior is usually described by isotherms. We calculate adsorption isotherms using a model based on classical density functional theory (DFT). In this model, adsorption isotherms are predicted based on the atomic structure of adsorption materials. This project aims to validate these calculations with experimental data and isotherm models of the literature for various material/fluid combinations.
For this purpose, you will create an efficient Python-based framework for isotherm calculation based on our DFT model. You will analyze and validate isotherms of single components in the first step. In the second step, you will investigate mixture isotherms, e.g., for CO2 and N2, and thereby lay the basis for modeling adsorption-based separation processes, for example, CO2 capture from ambient air or flue gases. Furthermore, you will develop process models of adsorption-based carbon capture in Python to predict the performance of process configurations and the adsorption material used in the process.
Adsorption-based processes like CO2 capture have the potential to reduce the concentration of CO2 in our atmosphere. Modeling adsorption-based processes requires knowledge of the adsorption behavior. Adsorption behavior is usually described by isotherms. We calculate adsorption isotherms using a model based on classical density functional theory (DFT). In this model, adsorption isotherms are predicted based on the atomic structure of adsorption materials. This project aims to validate these calculations with experimental data and isotherm models of the literature for various material/fluid combinations.
For this purpose, you will create an efficient Python-based framework for isotherm calculation based on our DFT model. You will analyze and validate isotherms of single components in the first step. In the second step, you will investigate mixture isotherms, e.g., for CO2 and N2, and thereby lay the basis for modeling adsorption-based separation processes, for example, CO2 capture from ambient air or flue gases. Furthermore, you will develop process models of adsorption-based carbon capture in Python to predict the performance of process configurations and the adsorption material used in the process.
In this project, you will learn how to model the interaction of solid materials and fluids on a molecular level. Furthermore, you will get insights into adsorption-based separation. You will use the programming language Python, so knowledge of Python or knowledge of other programming languages and the willingness to learn Python is required. You will join a young and motivated team of researchers and students.
In this project, you will learn how to model the interaction of solid materials and fluids on a molecular level. Furthermore, you will get insights into adsorption-based separation. You will use the programming language Python, so knowledge of Python or knowledge of other programming languages and the willingness to learn Python is required. You will join a young and motivated team of researchers and students.
If you are interested in this thesis, please get in touch with Fabian Mayer (fmayer@ethz.ch).
If you are interested in this thesis, please get in touch with Fabian Mayer (fmayer@ethz.ch).