We have located links that may give you full text access.
In silico screening of nanoporous materials for urea removal in hemodialysis applications.
Physical Chemistry Chemical Physics : PCCP 2023 September 2
The design of miniaturized hemodialysis devices, such as wearable artificial kidneys, requires regeneration of the dialysate stream to remove uremic toxins from water. Adsorption has the potential to capture such molecules, but conventional adsorbents have low urea/water selectivity. In this work, we performed a comprehensive computational study of 560 porous crystalline adsorbents comprising mainly covalent organic frameworks (COFs), as well as some siliceous zeolites, metal organic frameworks (MOFs) and graphitic materials. An initial screening using Widom insertion method assessed the excess chemical potential at infinite dilution for water and urea at 310 K, providing information on the strength and selectivity of urea adsorption. From such analysis it was observed that urea adsorption and urea/water selectivity increased strongly with fluorine content in COFs, while other compositional or structural parameters did not correlate with material performance. Two COFs, namely COF-F6 and Tf-DHzDPr were explored further through Molecular Dynamics simulations. The results agree with those of the Widom method and allow to identify the urea binding sites, the contribution of electrostatic and van der Waals interactions, and the position of preferential urea-urea and urea-framework interactions. This study paves the way for a well-informed experimental campaign and accelerates the development of novel sorbents for urea removal, ultimately advancing on the path to achieve wearable artificial kidneys.
Full text links
Related Resources
Trending Papers
A Guide to the Use of Vasopressors and Inotropes for Patients in Shock.Journal of Intensive Care Medicine 2024 April 14
British Society for Rheumatology guideline on management of adult and juvenile onset Sjögren disease.Rheumatology 2024 April 17
Albumin: a comprehensive review and practical guideline for clinical use.European Journal of Clinical Pharmacology 2024 April 13
Renin-Angiotensin-Aldosterone System: From History to Practice of a Secular Topic.International Journal of Molecular Sciences 2024 April 5
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app