Molecular insight into COF monolayers for urea sorption in artificial kidneys

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 art...

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Autores principales:	Ahmad Miri Jahromi, Mohammad Khedri, Mehdi Ghasemi, Sina Omrani, Reza Maleki, Nima Rezaei
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e727324196134d0cb0319c4944d43655
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spelling	oai:doaj.org-article:e727324196134d0cb0319c4944d436552021-12-02T17:52:41ZMolecular insight into COF monolayers for urea sorption in artificial kidneys10.1038/s41598-021-91617-12045-2322https://doaj.org/article/e727324196134d0cb0319c4944d436552021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91617-1https://doaj.org/toc/2045-2322Abstract 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.Ahmad Miri JahromiMohammad KhedriMehdi GhasemiSina OmraniReza MalekiNima RezaeiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ahmad Miri Jahromi Mohammad Khedri Mehdi Ghasemi Sina Omrani Reza Maleki Nima Rezaei Molecular insight into COF monolayers for urea sorption in artificial kidneys
description	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.
format	article
author	Ahmad Miri Jahromi Mohammad Khedri Mehdi Ghasemi Sina Omrani Reza Maleki Nima Rezaei
author_facet	Ahmad Miri Jahromi Mohammad Khedri Mehdi Ghasemi Sina Omrani Reza Maleki Nima Rezaei
author_sort	Ahmad Miri Jahromi
title	Molecular insight into COF monolayers for urea sorption in artificial kidneys
title_short	Molecular insight into COF monolayers for urea sorption in artificial kidneys
title_full	Molecular insight into COF monolayers for urea sorption in artificial kidneys
title_fullStr	Molecular insight into COF monolayers for urea sorption in artificial kidneys
title_full_unstemmed	Molecular insight into COF monolayers for urea sorption in artificial kidneys
title_sort	molecular insight into cof monolayers for urea sorption in artificial kidneys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e727324196134d0cb0319c4944d43655
work_keys_str_mv	AT ahmadmirijahromi molecularinsightintocofmonolayersforureasorptioninartificialkidneys AT mohammadkhedri molecularinsightintocofmonolayersforureasorptioninartificialkidneys AT mehdighasemi molecularinsightintocofmonolayersforureasorptioninartificialkidneys AT sinaomrani molecularinsightintocofmonolayersforureasorptioninartificialkidneys AT rezamaleki molecularinsightintocofmonolayersforureasorptioninartificialkidneys AT nimarezaei molecularinsightintocofmonolayersforureasorptioninartificialkidneys
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Molecular insight into COF monolayers for urea sorption in artificial kidneys

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