Matches in SemOpenAlex for { <https://semopenalex.org/work/W3203060878> ?p ?o ?g. }
- W3203060878 endingPage "119852" @default.
- W3203060878 startingPage "119852" @default.
- W3203060878 abstract "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." @default.
- W3203060878 created "2021-10-11" @default.
- W3203060878 creator A5000624677 @default.
- W3203060878 creator A5020098366 @default.
- W3203060878 creator A5043471823 @default.
- W3203060878 date "2022-01-01" @default.
- W3203060878 modified "2023-10-01" @default.
- W3203060878 title "Computational investigations of Bio-MOF membranes for uremic toxin separation" @default.
- W3203060878 cites W1762545184 @default.
- W3203060878 cites W1970056571 @default.
- W3203060878 cites W1973809602 @default.
- W3203060878 cites W1976892175 @default.
- W3203060878 cites W1978368345 @default.
- W3203060878 cites W1978572996 @default.
- W3203060878 cites W1980147427 @default.
- W3203060878 cites W1991794210 @default.
- W3203060878 cites W2000456051 @default.
- W3203060878 cites W2001676859 @default.
- W3203060878 cites W2014909360 @default.
- W3203060878 cites W2017196167 @default.
- W3203060878 cites W2019465613 @default.
- W3203060878 cites W2026528874 @default.
- W3203060878 cites W2028874066 @default.
- W3203060878 cites W2030971064 @default.
- W3203060878 cites W2032842297 @default.
- W3203060878 cites W2050031574 @default.
- W3203060878 cites W2051808592 @default.
- W3203060878 cites W2053294416 @default.
- W3203060878 cites W2056383280 @default.
- W3203060878 cites W2066991705 @default.
- W3203060878 cites W2070884053 @default.
- W3203060878 cites W2071406597 @default.
- W3203060878 cites W2079810943 @default.
- W3203060878 cites W2082179062 @default.
- W3203060878 cites W2083363670 @default.
- W3203060878 cites W2084266203 @default.
- W3203060878 cites W2085822586 @default.
- W3203060878 cites W2103829561 @default.
- W3203060878 cites W2129288307 @default.
- W3203060878 cites W2138085558 @default.
- W3203060878 cites W2140356073 @default.
- W3203060878 cites W2261111461 @default.
- W3203060878 cites W2270003113 @default.
- W3203060878 cites W2305337401 @default.
- W3203060878 cites W2318717484 @default.
- W3203060878 cites W2340190812 @default.
- W3203060878 cites W2417175048 @default.
- W3203060878 cites W2516022833 @default.
- W3203060878 cites W2526769369 @default.
- W3203060878 cites W2561736540 @default.
- W3203060878 cites W2587305512 @default.
- W3203060878 cites W2589312197 @default.
- W3203060878 cites W2599075544 @default.
- W3203060878 cites W2760894496 @default.
- W3203060878 cites W2769954071 @default.
- W3203060878 cites W2779850854 @default.
- W3203060878 cites W2802452760 @default.
- W3203060878 cites W2899070097 @default.
- W3203060878 cites W2900896063 @default.
- W3203060878 cites W2905064900 @default.
- W3203060878 cites W2914158731 @default.
- W3203060878 cites W2914927672 @default.
- W3203060878 cites W2963033388 @default.
- W3203060878 cites W2975014876 @default.
- W3203060878 cites W2980725709 @default.
- W3203060878 cites W2991854363 @default.
- W3203060878 cites W3008765896 @default.
- W3203060878 cites W3018963488 @default.
- W3203060878 cites W3022660602 @default.
- W3203060878 cites W3024927820 @default.
- W3203060878 cites W3033147981 @default.
- W3203060878 cites W3035827435 @default.
- W3203060878 cites W3042818778 @default.
- W3203060878 cites W3046564372 @default.
- W3203060878 cites W3130695353 @default.
- W3203060878 cites W3134550430 @default.
- W3203060878 cites W3158602010 @default.
- W3203060878 cites W3159870701 @default.
- W3203060878 cites W3167922111 @default.
- W3203060878 cites W3173169760 @default.
- W3203060878 cites W3174756690 @default.
- W3203060878 cites W3177550409 @default.
- W3203060878 cites W3185034733 @default.
- W3203060878 cites W3189157404 @default.
- W3203060878 cites W3189912113 @default.
- W3203060878 cites W4235095220 @default.
- W3203060878 doi "https://doi.org/10.1016/j.seppur.2021.119852" @default.
- W3203060878 hasPublicationYear "2022" @default.
- W3203060878 type Work @default.
- W3203060878 sameAs 3203060878 @default.
- W3203060878 citedByCount "5" @default.
- W3203060878 countsByYear W32030608782022 @default.
- W3203060878 countsByYear W32030608782023 @default.
- W3203060878 crossrefType "journal-article" @default.
- W3203060878 hasAuthorship W3203060878A5000624677 @default.
- W3203060878 hasAuthorship W3203060878A5020098366 @default.
- W3203060878 hasAuthorship W3203060878A5043471823 @default.
- W3203060878 hasConcept C118792377 @default.