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Molecular Insight Into Cof Monolayers for Urea Sorption in Artificial Kidneys Publisher Pubmed



Jahromi AM1 ; Khedri M1 ; Ghasemi M1, 2 ; Omrani S3 ; Maleki R1 ; Rezaei N4, 5, 6
Authors
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Authors Affiliations
  1. 1. Computational Biology and Chemistry Group (CBCG), Universal Scientific Education and Research Network (USERN), Tehran, Iran
  2. 2. Department of Petroleum Engineering, Amirkabir University of Technology, Tehran, Iran
  3. 3. Department of Petroleum Engineering, University of Tehran, Tehran, Iran
  4. 4. Research Center for Immunodeficiencies, Pediatrics Center of Excellence, Children’s Medical Center, Tehran University of Medical Sciences, Tehran, Iran
  5. 5. Network of Immunity in Infection, Malignancy and Autoimmunity (NIIMA), Universal Scientific Education and Research Network (USERN), Tehran, Iran
  6. 6. Department of Immunology, School of Medicine, Tehran University of Medical Sciences, Tehran, Iran

Source: Scientific Reports Published:2021


Abstract

Urea removal from an aqueous solution is considered a challenge in the biological process. The state of complete kidney destruction is known as an end-stage renal disease (ESRD). Kidney transplant and hemodialysis are the most common methods for confronting ESRD. More recently, wearable artificial kidney (WAK) devices have shown a significant improvement in urea removal performance. However, low efficiency in physical adsorbents is a barrier in developing them. For the first time, the urea adsorption capacity of five types of last-generation covalent organic framework (COF) nanosheets (NSs) was investigated in this study by applying molecular dynamics (MD) simulation tools. To this end, different analyses have been performed to evaluate the performance of each nanoparticle. The MD all-atom (AA) results demonstrated that all introduced COF NSs had urea removal capacity. Among the five NSs, TPA-COF was shown to have the best outcomes. Moreover, coarse-grained (CG) and density functional theory (DFT) simulations were conducted, and the results show that the TPA-COF nanoparticle modified with –OH functional group has even better properties for urea adsorption. The present molecular study sheds new light on COF NSs as an adsorbent for urea removal. © 2021, The Author(s).
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