Exploring ZnO/Montmorillonite photocatalysts for the removal of hazardous RhB Dye: A combined study using molecular dynamics simulations and experiments

Haounati, Redouane; Ighnih, Hamza; Malekshah, Rahime Eshaghi; Alahiane, Said; Alakhras, Fadi; Alabbad, Eman A.; Alghamdi, Huda; Ouachtak, Hassan; Addi, Abdelaziz Aït; Jada, Amane

doi:10.1016/j.mtcomm.2023.105915

Cited by 32 publications

(20 citation statements)

References 46 publications

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“…The negative interaction energy value for the encapsulation of Nar on β-CD suggests the exothermic adsorption process and a stable structure between Nar and β-CD (Figure a–c). On the contrary, the encapsulation process was more favorable from the energetic viewpoint . In addition, the van der Waals and hydrogen interactions between Nar and β-CD were dominated in the adsorption process.…”

Section: Resultsmentioning

confidence: 95%

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

Bian,

Pilehvar,

Kousha

et al. 2024

ACS Omega

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The current assay aimed to fabricate and analyze a potent wound healing structure based on a naringin (Nar)/β-cyclodextrin (β-CD)-loaded chitosan hydrogel. Using the simulation studies, we assessed the interactions among the Nar, β-CD, and the formation of the inclusion complex. Then, the formation of the hydrogel nanocomplex was simulated and evaluated using the in silico methods. The results showed that after optimization of the structures by DMol3 based on DFT-D, the total energies of Nar, GP, CD, and β-CD were calculated at −2100. 159, −912.192, −3778.370, and −4273.078 Ha, respectively. The encapsulation energy of Nar on β-CD in the solvent phase was calculated at −93.626 kcal/mol, and the Nar structure was located inside β-CD in solution. The negative interaction energy value for the encapsulation of Nar on β-CD suggests the exothermic adsorption process and a stable structure between Nar and β-CD. Monte Carlo method was applied to obtain adsorption of CS/GP on Nar/β-CD. Its value of the obtained interaction energy was calculated at −1.423 × 103 kcal/mol. The characterization confirmed the formation of a Nar/β-CD inclusion complex. The Zeta potential of the pristine β-CD changed from −4.60 ± 1.1 to −17.60 ± 2.34 mV after interaction with Nar, and the heightened surface negativity can be attributed to the existence of electron-rich naringin molecules, as well as the orientation of the hydroxyl (OH) group of the β-CD toward the surface in an aqueous solution. The porosity of the fabricated hydrogels was in the range of 70−90% and during 14 days around 47.0 ± 3.1% of the pure hydrogel and around 56.4 ± 5.1 of hydrogel nanocomposite was degraded. The MTT assay showed that the hydrogels were biocompatible, and the wound contraction measurement (in an animal model) showed that the closure of the induced wound in the hydrogel nanocomposite treatment was faster than that of the control group (wound without treatment). The results of this study indicate that the developed bioactive wound healing 3D structure, which is composed of a chitosan hydrogel containing a Nar/β-CD inclusion nanocomplex, has potential as an effective material for wound dressing applications.

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Section: Resultsmentioning

confidence: 95%

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

Bian,

Pilehvar,

Kousha

et al. 2024

ACS Omega

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“…The removal efficiency was calculated according to the following equation () Removal .25em efficiency .25em ( % ) = false( italicc 0 − italicc italict false) italicc 0 × 100 % where C 0 (mg/L) is the initial concentration of RhB and C t (mg/L) is the concentration of RhB at t (min). In addition, the reaction activation energy ( E a ) was calculated according to the Arrhenius equation as shown in Text S1 and pseudo-first-order kinetics as shown in Text S2.…”

Section: Methodsmentioning

confidence: 99%

High Efficiency Degradation Organic Pollutant Using Novel Heme-Derived Fe–N Co-Doped Carbon Catalyst Activated PDS and H₂O₂

Jiang,

Hou,

Yang

et al. 2024

J. Phys. Chem. C

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Fe−N co-doped carbon catalyst has received increasing attention in the field of organic wastewater treatment because of its unique structure and outstanding activity. However, the reusability, catalytic activity, and pH working range are still a great challenge for future application. Herein, a novel αFe-HM@ C-T catalyst was prepared by pyrolyzing a mixture of starch and heme and was analyzed by TEM, H 2 -TPR, XRD, BET, XPS, FTIR, and Raman spectrum. Meanwhile,

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“…In silico studies, which utilize computational methods such as molecular dynamics (MD) simulations, Monte Carlo (MC) simulations, and quantum mechanical (QM) calculations, can play a crucial role in predicting and estimating the adsorption behavior and physicochemical properties of adsorbents and drug pollutants. Some advantages of using in silico studies in this context include the following. − Cost-effectiveness: in silico studies are often less expensive than experimental studies, as they do not require expensive equipment and reagents. This makes them an attractive option for researchers with limited resources.…”

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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Exploring ZnO/Montmorillonite photocatalysts for the removal of hazardous RhB Dye: A combined study using molecular dynamics simulations and experiments

Cited by 32 publications

References 46 publications

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

High Efficiency Degradation Organic Pollutant Using Novel Heme-Derived Fe–N Co-Doped Carbon Catalyst Activated PDS and H₂O₂

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

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Exploring ZnO/Montmorillonite photocatalysts for the removal of hazardous RhB Dye: A combined study using molecular dynamics simulations and experiments

Cited by 32 publications

References 46 publications

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex

High Efficiency Degradation Organic Pollutant Using Novel Heme-Derived Fe–N Co-Doped Carbon Catalyst Activated PDS and H2O2

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

Contact Info

Product

Resources

About

High Efficiency Degradation Organic Pollutant Using Novel Heme-Derived Fe–N Co-Doped Carbon Catalyst Activated PDS and H₂O₂

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