Computational investigations of Bio-MOF membranes for uremic toxin separation

Name: Computational investigations of Bio-MOF membranes for uremic toxin separation
Author: Palabıyık, Büşra Akkoca, Batyrov, Merdan, Fındıkçı, İlknur Eruçar

İsim	Computational investigations of Bio-MOF membranes for uremic toxin separation
Yazar	Palabıyık, Büşra Akkoca, Batyrov, Merdan, Fındıkçı, İlknur Eruçar
Basım Tarihi:	2022-01-15
Basım Yeri	- Elsevier
Konu	Bio-compatible metal organic framework, Creatinine, Diffusion, Hemodialysis membrane, Urea, Uremic toxin
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1383-5866
Kayıt Numarası	2e8b33b9-7ef2-4830-938b-7d5b96311d56
Lokasyon	Mechanical Engineering
Tarih	2022-01-15
Örnek Metin	Developing new and efficient methods as an alternative to hemodialysis is important due to the challenges associated with poor efficiency of membranes and long dialysis sessions. Recently, metal organic frameworks (MOFs) have attracted interest in the membrane community due to their tunable physical and chemical properties. However, their potential in uremic toxin separations is still unknown and it is not practical to test each synthesized MOF for uremic toxin separations. The main objective of this study is to computationally assess membrane-based uremic toxin separation performances of 60 bio-compatible MOFs (bio-MOFs). Combining grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) simulations, we predicted urea, creatinine, and water permeabilities of bio-MOFs and their membrane selectivities for urea/water and creatinine/water separations. Results showed that OREZES, a carboxylate-based MOF exhibited the highest membrane selectivity (347.94) for urea/water separation whereas BEPPIX, an amino-based MOF gave the highest creatinine/water selectivity (1.5 × 105) at infinite dilution and 310 K. 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 stronger than the coulombic interactions. We finally examined the effect of MOF's flexibility on the predicted membrane performance and membrane selectivities of bio-MOFs for urea/water separation significantly enhanced when the structural flexibility was considered in simulations. Our results will be a guide for further studies to design novel bio-MOF membranes for uremic toxin separations.
DOI	10.1016/j.seppur.2021.119852
Cilt	281

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Computational investigations of Bio-MOF membranes for uremic toxin separation

Yazar Palabıyık, Büşra Akkoca, Batyrov, Merdan, Fındıkçı, İlknur Eruçar

Basım Tarihi 2022-01-15

Basım Yeri - Elsevier

Konu Bio-compatible metal organic framework, Creatinine, Diffusion, Hemodialysis membrane, Urea, Uremic toxin

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1383-5866

Kayıt Numarası 2e8b33b9-7ef2-4830-938b-7d5b96311d56

Lokasyon Mechanical Engineering

Tarih 2022-01-15

Örnek Metin Developing new and efficient methods as an alternative to hemodialysis is important due to the challenges associated with poor efficiency of membranes and long dialysis sessions. Recently, metal organic frameworks (MOFs) have attracted interest in the membrane community due to their tunable physical and chemical properties. However, their potential in uremic toxin separations is still unknown and it is not practical to test each synthesized MOF for uremic toxin separations. The main objective of this study is to computationally assess membrane-based uremic toxin separation performances of 60 bio-compatible MOFs (bio-MOFs). Combining grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) simulations, we predicted urea, creatinine, and water permeabilities of bio-MOFs and their membrane selectivities for urea/water and creatinine/water separations. Results showed that OREZES, a carboxylate-based MOF exhibited the highest membrane selectivity (347.94) for urea/water separation whereas BEPPIX, an amino-based MOF gave the highest creatinine/water selectivity (1.5 × 105) at infinite dilution and 310 K. 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 stronger than the coulombic interactions. We finally examined the effect of MOF's flexibility on the predicted membrane performance and membrane selectivities of bio-MOFs for urea/water separation significantly enhanced when the structural flexibility was considered in simulations. Our results will be a guide for further studies to design novel bio-MOF membranes for uremic toxin separations.

DOI 10.1016/j.seppur.2021.119852

Cilt 281