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Asst. Prof. İlknur Eruçar Fındıkçı, Özyeğin University
Prof. Dr. Melek Mümine Erol Taygun, İstanbul Technical University
Prof. Dr. Mehmet Arık, Özyeğin University
Polymeric membranes in dialysis machines are currently used to separate uremic toxins from the blood of chronic kidney patients. However, polymeric membranes can filter only small water-soluble uremic toxins such as urea and creatinine and they generally show poor separation performance (<40 mg/g) for uremic toxins. As an alternative to membranes, adsorption-based separation methods can be used to remove uremic toxins from the blood. In this thesis, we identify adsorption-based uremic toxin separation performances of 315 bio-compatible metal-organic frameworks (bio-MOFs) by performing atomically detailed simulations. We first identified hydrophobic bio-MOFs and then computed the saturated urea, creatinine, and water uptakes in these bio-MOFs by performing grand canonical Monte Carlo (GCMC) at 310 K and 1 bar. Results showed that several bio-MOFs outperform traditional adsorbents such as zeolites, activated carbons, zeolite-polymer composite nanofibers and polymers in terms of creatinine and urea uptakes. Adsorption selectivities for urea/water, creatinine/water and creatinine/urea separations were calculated at both infinite dilution and 1 bar, 310 K. was found to be much higher than for most bio-MOFs whereas was much lower than for the majority of bio-MOFs due to the difference in interaction strength of creatinine and urea molecules within the frameworks. We also performed highly costly binary and ternary mixture simulations to mimic a more realistic composition of uremic toxins and results showed that in the presence of water creatinine uptakes of bio-MOFs do not change significantly since creatinine is strongly adsorbed within the pores of bio-MOFs. However, water adsorption in bio-MOFs slightly increased in the mixture condition due to the hydrogen bonds occurred between polar atoms of urea and creatinine and atoms of water. Overall, adenine-based bio-MOFs including bio-MOF-11 (YUVSUE), bio-MOF-12 (BEYSEF) and a dicyanamide based MOF, KEXDIB were found to be promising candidates for both urea/water and creatinine water separations. Our results will be highly useful for the development of high-performance bio-MOF adsorbents for uremic toxin separation.
Taner Yildiz received his B.S. degree in chemical engineering from Istanbul Technical University in 2019. He started his master's (M.Sc.) program in Mechanical Engineering at Özyeğin University under the supervision of Asst. Prof. İlknur Eruçar Fındıkçı in 2019. He is working on computational investigations of bio-compatible metal organic frameworks (bio-MOFs) for adsorption-based uremic toxin separation at present.
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