Theoretical and experimental study of the photodegradation of methyl orange in the presence of different morphologies of Au-ZnO using Monte Carlo dynamic simulation

Fahimirad, Bahareh; Malekshah, Rahime Eshaghi; Chamjangali, Mansour Arab; Abasabadi, Reza Khaleghi; Bromand, Samira

doi:10.1007/s11356-022-19657-2

Cited by 12 publications

(2 citation statements)

References 38 publications

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“…By identifying the most promising adsorbents or drug candidates through simulations, researchers can reduce the number of experiments that need to be carried out experimentally, saving time and resources. The importance of in silico studies for designing and optimizing adsorbent materials for practical applications cannot be overstated, as several studies have shown that they provide a comprehensive understanding of the sorption behavior of the system. ,− …”

Section: Introductionmentioning

confidence: 99%

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

Salahshoori,

Montazeri,

Yazdanbakhsh

et al. 2023

ACS Appl. Mater. Interfaces

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The effect of the COVID-19 pandemic on the accumulation of environmental pollutants has been significant. In that way, waste management systems have faced problems, and the amount of hazardous and medical wastes has increased. As pharmaceuticals associated with the treatment of COVID-19 enter the environment, aquatic and terrestrial ecosystems have been negatively impacted, potentially disrupting natural processes and harming aquatic life. This analysis seeks to appraise the potential of mixed matrix membranes (MMMs) composed of Pebax 1657-g-chitosan-polyvinylidene fluoride (PEX-g-CHS-PVDF)-bovine serum albumin (BSA)@ZIF-CO 3 -1 as adsorbents for removing remdesivir (REMD) and nirmatrelvir (NIRM) from aqueous environments. An in silico study was conducted to explore the adsorption characteristics, physicochemical properties, and structural features of these MMMs, employing quantum mechanical (QM) calculations, molecular dynamics (MD) simulations, and Monte Carlo (MC) simulations as research methodologies. Incorporating BSA@ZIF-CO 3 -1 into the PEX-g-CHS-PVDF polymer matrix improved the physicochemical properties of MMMs by promoting the compatibility and interfacial adhesion between the two materials, facilitated by electrostatic interactions, van der Waals forces, and hydrogen bonding. Investigation of the interaction mechanism between the title pharmaceutical pollutants and the surfaces of MMMs, along with the description of their adsorption behavior, was also conducted by applying MD and MC approaches. Our observations indicate that the adsorption behavior of REMD and NIRM is influenced by molecular size, shape, and the presence of functional groups. Molecular simulation analysis demonstrated that the MMM membrane is a highly suitable adsorbent for the adsorption of REMD and NIRM drugs, with a higher affinity toward REMD adsorption. Our study emphasizes the significance of computational modeling in developing practical strategies for eliminating COVID-19 drug contaminants from wastewater. The knowledge obtained through our molecular simulations and QM calculations can assist in creating more efficient adsorption materials, resulting in a cleaner and healthier environment.

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Section: Introductionmentioning

confidence: 99%

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

Salahshoori,

Montazeri,

Yazdanbakhsh

et al. 2023

ACS Appl. Mater. Interfaces

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“…The word “catalysis” originates from Greek “κατα” and “λυσισ” which means “down” and “loosening”, respectively. − With the catalyst providing for a rapid and efficient method, the reactions were improved toward a better rate and selectivity at generally gentle conditions . Catalytic technologies have been a fundamental part of modern human advancement. − The Egyptians and the Sumerian utilized catalytic forms to produce alcohol. For centuries, the ancient Greek, classic Roman, and Islamic empires created the agricultural revolution by performing catalysis through controlled ammonia synthesis.…”

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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Synthesis, Characterization of Fe3O4@SiO2@APTS-OCS as Adsorbent for Hg2+, Dye and Drug Adsorption: Theorical Calculations

Moharramnejad,

Malekshah,

Mojab

et al. 2023

J Inorg Organomet Polym

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Theoretical and experimental study of the photodegradation of methyl orange in the presence of different morphologies of Au-ZnO using Monte Carlo dynamic simulation

Cited by 12 publications

References 38 publications

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

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

Synthesis, Characterization of Fe3O4@SiO2@APTS-OCS as Adsorbent for Hg2+, Dye and Drug Adsorption: Theorical Calculations

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Theoretical and experimental study of the photodegradation of methyl orange in the presence of different morphologies of Au-ZnO using Monte Carlo dynamic simulation

Cited by 12 publications

References 38 publications

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO3-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO3-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

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

Synthesis, Characterization of Fe3O4@SiO2@APTS-OCS as Adsorbent for Hg2+, Dye and Drug Adsorption: Theorical Calculations

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Product

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Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study

Insights into the Adsorption Properties of Mixed Matrix Membranes (Pebax 1657-g-Chitosan-PVDF-Bovine Serum Albumin@ZIF-CO₃-1) for the Antiviral COVID-19 Treatment Drugs Remdesivir and Nirmatrelvir: An In Silico Study