A comprehensive study on transport behaviour and physicochemical characteristics of PU/based 3-phase mixed matrix membranes: Effect of [HNMP][HSO4] ionic liquid and ZnO nanoparticles

Asghari, Morteza; Salahshoori, Iman; Salmani, Saeede; Namayandeh Jorabchi, Majid; Moghaddam, Armaghan; Ali Khonakdar, Hossein

doi:10.1016/j.seppur.2023.126099

Cited by 9 publications

(1 citation statement)

References 89 publications

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“…Traditional pharmaceutical waste disposal methods, relying on experimental approaches, can be laborious and costly. Computational methodologies offer efficient alternatives, such as molecular simulation. − These tools predict adsorption processes, assess efficacy against pollutants, and expedite the adsorbent discovery, providing invaluable insights for environmental reparation. − Molecular simulation empowers researchers in the field of pharmaceutical pollutant removal to develop effective adsorbents and investigate their adsorption and physicochemical properties with incredible precision, paving the way for improved environmental remediation strategies and verifying experimental findings. ,− Salahshoori et al utilized carboxylic acid-functionalized MIL-53 (Al) for removing pharmaceutical pollutants through molecular simulations. Functionalization improved the adsorption affinity, demonstrating the potential of such MOFs as promising solutions for pollutant removal.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Salahshoori,

Vaziri,

Jahanmardi

et al. 2024

ACS Appl. Mater. Interfaces

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The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short of effectively removing these emerging contaminants. Therefore, the development of high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore the potential of novel modified metal–organic frameworks (MOFs) in pharmaceutical pollutant removal, paving the way for the design of efficient wastewater treatment strategies. Utilizing UIO-66, a robust MOF, as the base material, we developed UIO-66 functionalized with chitosan (CHI) and oxidized chitosan (OCHI). These modified MOFs’ physical and chemical properties were first investigated through various characterization techniques. Subsequently, molecular dynamics simulation (MDS) and Monte Carlo simulation (MCS) were employed to elucidate the adsorption mechanisms of rosuvastatin (ROSU) and simvastatin (SIMV), two prevalent pharmaceutical pollutants, onto these nanostructures. MCS calculations demonstrated a significant enhancement in the adsorption energy by incorporating CHI and OCHI into UIO-66. This increased ROSU from −14,522 to −16,459 kcal/mol and SIMV from −17,652 to −21,207 kcal/mol. Moreover, MDS reveals ROSU rejection rates in neat UIO-66 to be at 40%, rising to 60 and 70% with CHI and OCHI. Accumulation rates increase from 4 Å in UIO-66 to 6 and 9 Å in UIO-CHI and UIO-OCHI. Concentration analysis shows SIMV rejection surges from 50 to 90%, with accumulation rates increasing from 6 to 11 Å with CHI and OCHI in UIO-66. Functionalizing UIO-66 with CHI and OCHI significantly enhanced the adsorption capacity and selectivity for ROSU and SIMV. Abundant hydroxyl and amino groups facilitated strong interactions, improving performance over that of unmodified UIO-66. Surface functionalization plays a vital role in customizing the MOFs for pharmaceutical pollutant removal. These insights guide next-gen adsorbent development, offering high efficiency and selectivity for wastewater treatment.

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