MIL-53 (Al) nanostructure for non-steroidal anti-inflammatory drug adsorption in wastewater treatment: Molecular simulation and experimental insights

Salahshoori, Iman; Jorabchi, Majid Namayandeh; Ghasemi, Somayeh; Ranjbarzadeh-Dibazar, Arash; Vahedi, Mohammad; Khonakdar, Hossein Ali

doi:10.1016/j.psep.2023.05.046

Cited by 37 publications

(6 citation statements)

References 92 publications

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“…Utilizing the universal force field, MDS analysis considered bond, angle, and dihedral interactions, providing accurate predictions in complex molecules. UFF’s versatility spans various materials, promoting quick simulation of large systems to conduct large-scale screening and improve specific property characteristics. , Extra details: NVT and NPT MDS used two approaches for exact pressure and temperature equilibration: a Berendsen barostat controlled system pressure and a Nose thermostat achieved temperature equilibrium with a 0.01 for the Q ratio relaxation time. These ensured stability, reliability, and accurate representation of system behavior.…”

Section: Simulation Detailsmentioning

confidence: 99%

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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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Section: Simulation Detailsmentioning

confidence: 99%

Section: Simulation Detailsmentioning

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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“…This makes it particularly useful for high-throughput screening and optimization of materials properties. 71,72 Two distinct methods were employed to ensure precise temperature and pressure equilibration during the NPT (constant number of particles, pressure, and temperature) and NVT (constant number of particles, volume, and temperature) MD simulation processes. Firstly, a Berendsen barostat was utilized to accurately control and maintain the system's pressure under the desired conditions.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…By leveraging molecular simulations, scientists can contribute to mitigating the environmental impact of pharmaceutical pollutants and safeguarding aquatic ecosystems and human well-being. 71,72…”

Section: Introductionmentioning

confidence: 99%

pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

Montazeri,

Salahshoori,

Feyzishendi

et al. 2023

J. Mater. Chem. A

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“…For centuries, the ancient Greek, classic Roman, and Islamic empires created the agricultural revolution by performing catalysis through controlled ammonia synthesis. Commercial production of base chemicals with large-scale production such as sulfuric acid by catalytic processes started the industrial revolution. ,− Due to their large-scale applications of catalysts, high price, and scarce reserves, development of a cost-effective, high-activity, nonprecious metal-based electrocatalysts is urgent because of enhanced activities, high stability, and catalytic activity. − …”

Section: Introductionmentioning

confidence: 99%

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production

et al. 2023

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Catalysts played a crucial role in advancing modern human civilization, from ancient times to the industrial revolution. Due to high cost and limited availability of traditional catalysts, there is a need to develop cost-effective, high-activity, and nonprecious metal-based electrocatalysts. Metal−organic frameworks (MOFs) have emerged as an ideal candidate for heterogeneous catalysis due to their physicochemical properties, hybrid inorganic/organic structures, uncoordinated metal sites, and accessible organic sections. MOFs are high nanoporous crystalline materials that can be used as catalysts to facilitate polymerization reactions. Their chemical and structural diversity make them effective for various reactions compared to traditional catalysts. MOFs have been applied in gas storage and separation, ion-exchange, drug delivery, luminescence, sensing, nanofilters, water purification, and catalysis. The review focuses on MOF-enabled heterogeneous catalysis for value-added compound production, including alcohol oxidation, olefin oligomerization, and polymerization reactions. MOFs offer tunable porosity, high spatial density, and single-crystal XRD control over catalyst properties. In this review, MOFs were focused on reactions of CO 2 fixation, CO 2 reduction, and photoelectrochemical water splitting. Overall, MOFs have great potential as versatile catalysts for diverse applications in the future.

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MIL-53 (Al) nanostructure for non-steroidal anti-inflammatory drug adsorption in wastewater treatment: Molecular simulation and experimental insights

Cited by 37 publications

References 92 publications

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)

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)

pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

MOFs as Versatile Catalysts: Synthesis Strategies and Applications in Value-Added Compound Production

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