Thesis Defense - Büşra Palabıyık (MSME)

Büşra Palabıyık - M.Sc. Mechanical Engineering

Asst. Prof. İlknur ERUÇAR FINDIKÇI– Advisor

Date: 27.08.2021

Time: 11:00

Location: This meeting will be held ONLINE. Please send an e-mail to gizem.bakir@ozyegin.edu.tr in order to participate in this defense.

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Thesis Committee:

Asst. Prof. İlknur ERUÇAR FINDIKÇI, Özyeğin University

Asst. Prof. Hande ÖZTÜRK KAYMAKSÜT, Özyeğin University

Asst. Prof. Benay UZER YILMAZ, İzmir Institute of Technology

Abstract:

Metal organic frameworks (MOFs) have recently gained importance for gas and liquid separations due to their large surface areas and tuneable pore sizes. The accumulation of urea and creatinine which are small and water-soluble uremic toxins in blood causes renal failure in patients. Efficient removal of these toxins from the body is important to decrease the risk of mortality. In this study, membrane-based uremic toxin separation performances of 60 bio-compatible MOFs (bio-MOFs) have been investigated using both grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) simulations at infinite dilution and 1 bar, 310 K. OREZES, a carboxylate-based MOF exhibited the highest membrane selectivity for urea/water separation whereas BAHLED, a formate-based MOF gave the highest creatinine/water selectivity at infinite dilution and 310 K. Self-diffusivities of creatinine, urea, and water computed at 1 bar were found to be much lower than those of computed at infinite dilution which was attributed to strong guest-guest interactions occurred at 1 bar. Guest-guest and host-guest interaction energies for uremic toxins were also computed during EMD simulations and van der Waals interactions were found to be much higher than the coulombic interactions. On the other hand, the electrostatic energy between guest-guest molecules dominated the total intermolecular interaction during water diffusion due to the strong hydrogen bond occurred between water molecules. Simulations were also performed for 23 bio-MOFs considering binary and ternary mixtures of urea, water, and creatinine at 1 bar, 310 K. Membrane selectivities obtained from mixture simulations were found to be much lower than those calculated at single-component conditions due to the competition between uremic toxins. However, both urea and creatinine permeabilities enhanced at mixture conditions due to the increase in their diffusion coefficients. We finally performed flexible EMD simulations to examine the effect of MOF's flexibility on the predicted membrane performance and a negligible effect on adsorption was observed. Our results will be a guide for further experimental and computational studies to develop bio-MOF membranes that can be used for uremic toxin separation

Bio: 

Busra Palabiyik was born in Istanbul, Turkey. She received her B.Sc. in Chemical Engineering Department from Marmara University in 2016. Ms. Palabiyik started to study Master of Science Program in the Mechanical Engineering Department of Ozyegin University in 2019. Her research interests include metal organic framework (MOF) membranes, uremic toxin separation, diffusion, and molecular dynamic simulation (MD).