Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica

Pelalak, Rasool; Soltani, Roozbeh; Heidari, Zahra; Malekshah, Rahime Eshaghi; Aallaei, Mohammadreza; Marjani, Azam; Rezakazemi, Mashallah; Shirazian, Saeed

doi:10.1038/s41598-020-80566-w

Cited by 48 publications

(17 citation statements)

References 56 publications

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“…63 Consequently, at pH < 7.4, it is predominantly in its protonated form and at pH > 7.4 it is in its deprotonated form. This indicates that in the evaluated pH range (3)(4)(5)(6)(7)(8)(9)(10)(11), electrostatic attraction can occur between the dye and CuO_NP. However, as there were no major changes in adsorptive capacity across this pH range, this mechanism may not be the main one governing the process.…”

Section: Cuo_np Characterizationmentioning

confidence: 89%

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Efficient performance of copper oxide nanoparticles synthesized with pomegranate leaf extract for neutral red dye adsorption

Vidovix

Januário

Araújo

et al. 2022

Env Prog and Sustain Energy

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The adsorption of dyes in water and wastewater using metallic nanoparticles stands out due to its high removal capacity and low environmental impact. The present study proposed the use of copper oxide nanoparticles (CuO_NP), synthesized with pomegranate leaves extract (Punica granatum) to remove the neutral red (NR) dye from the aqueous medium. The characterization confirmed the efficiency of the redox process and the formation of nanoparticles. The adsorption results were promising, wherein the maximum adsorption capacity was 283 mg/g (298 K), with 0.4 g/L of adsorbent concentration, equilibrium time at 120 min, and removal rate of 96%. The pseudo-second-order and Langmuir models had a better fit concerning the kinetic and isothermal data, respectively. Thermodynamic parameters revealed an exothermic, spontaneous, and reversible process. The mechanisms that described the adsorptive process were hydrogen bonds, π-interactions, and electrostatic attraction. CuO_NP showed good regeneration performance up to four reuse cycles (98-52 mg/g). In addition, not pronounced changes were verified in its adsorption capacity with dissociated ions (90-102 mg/g, in relation to the adsorption with no salts 104 mg/g). This secures the material versatility and cost-effectiveness, justifying its high potential for industrial application to remove NR from water and wastewater.

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Section: Cuo_np Characterizationmentioning

confidence: 89%

“…Neutral red (NR) is a cationic dye used in biological research and textile industries. Its consumption can cause mental disfunction, respiratory failure and mutagenic effects 5,6 . Therefore, new decontamination methods from wastewater have been employed 7–9 …”

Section: Introductionmentioning

confidence: 99%

Efficient performance of copper oxide nanoparticles synthesized with pomegranate leaf extract for neutral red dye adsorption

Vidovix

Januário

Araújo

et al. 2022

Env Prog and Sustain Energy

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“…The Computational calculation was carried out to confirm and interpret proposed structure from spectroscopic studies 59 . In order to get energy minimization and molecular geometry of compounds (PPGP and PPGP‐TiO 2 ), DMol 3 modules based on DFT‐D correction were used in Materials Studio2017 software as shown in Figure S1.…”

Section: Resultsmentioning

confidence: 99%

“…Peaks in the range of −0.0084 e Å −2 < σ < 0.0084 e Å −2 were related to the nonpolar region. Also, peaks between 0 and +0.02 e Å −2 are related to the carbon of the methyl group 59 …”

Section: Resultsmentioning

confidence: 99%

Preparation and examination of a scaffold based on hydroxylated polyphosphazene for tissue engineering: In vitro and in vivo studies

Gholivand

Ardebili

Mohammadpour

et al. 2022

J of Applied Polymer Sci

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In the current study, we introduced a new water‐soluble polyphosphazene containing hydroxyl groups, poly(propyleneglycol)phosphazene (PPGP). The PPGP is converted to PPGP‐TiO2 cross‐linked polymer via hydrothermal reaction with Ti(OBu)4. The properties of the obtained polymers were assessed by 1H‐NMR, 31P‐NMR, Fourier transform infrared spectroscopy (FTIR) and X‐ray diffraction (XRD) spectroscopic methods, thermal techniques (DSC‐TGA), FESEM–EDX investigations, cyclic voltammetry (CV) and Zeta potential measurements. In order to predict PPGP‐TiO2 cross‐linked polymer structure and obtain HOMO–LUMO maps and COMSO sigma profile, quantum calculations were used by DMol3 module based on Dispersion‐corrected density functional theory (DFT‐D) in Materials Studio Software2017. As a common bone substitute material, hydroxyapatite (HAp) was prepared using a modified method and closely characterized by appropriate analysis. The PPGP cytotoxicity was examined using C2C12 and L929 cell lines and Escherichia coli. The C2C12 differentiation using PPGP (as media supplement) was quantified by alkaline phosphatase activity assay. The biocompatibility of PPGP‐TiO2 was compared with HAp using mentioned cell lines and acute inflammatory testing. The results demonstrated that cell proliferation and osteoblastic differentiation increased in presence of PPGP. Both in vitro and in vivo evidence indicated that the novel scaffold had significant viability, exhibiting notable adaptability with its surrounding living tissue.

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“…Due to the complexity of nanoporous materials, mechanistic models are difficult to be developed and artificial intelligence-based models are preferred in this case. Adsorption using nanoporous materials and nanocomposite materials have been recently simulated via semi-empirical and empirical correlations 35 – 40 . Good agreement has been obtained for implementing empirical models for simulation of adsorption process, however these models show poor applicability in considering the effect of various parameters on adsorption capacity of the used adsorbent in the process.…”

Section: Introductionmentioning

confidence: 99%

Neural-based modeling adsorption capacity of metal organic framework materials with application in wastewater treatment

Parsaei

Roudbari

Piri

et al. 2022

Sci Rep

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We developed a computational-based model for simulating adsorption capacity of a novel layered double hydroxide (LDH) and metal organic framework (MOF) nanocomposite in separation of ions including Pb(II) and Cd(II) from aqueous solutions. The simulated adsorbent was a composite of UiO-66-(Zr)-(COOH)2 MOF grown onto the surface of functionalized Ni50-Co50-LDH sheets. This novel adsorbent showed high surface area for adsorption capacity, and was chosen to develop the model for study of ions removal using this adsorbent. A number of measured data was collected and used in the simulations via the artificial intelligence technique. Artificial neural network (ANN) technique was used for simulation of the data in which ion type and initial concentration of the ions in the feed was selected as the input variables to the neural network. The neural network was trained using the input data for simulation of the adsorption capacity. Two hidden layers with activation functions in form of linear and non-linear were designed for the construction of artificial neural network. The model’s training and validation revealed high accuracy with statistical parameters of R2 equal to 0.99 for the fitting data. The trained ANN modeling showed that increasing the initial content of Pb(II) and Cd(II) ions led to a significant increment in the adsorption capacity (Qe) and Cd(II) had higher adsorption due to its strong interaction with the adsorbent surface. The neural model indicated superior predictive capability in simulation of the obtained data for removal of Pb(II) and Cd(II) from an aqueous solution.

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Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica

Cited by 48 publications

References 56 publications

Efficient performance of copper oxide nanoparticles synthesized with pomegranate leaf extract for neutral red dye adsorption

Efficient performance of copper oxide nanoparticles synthesized with pomegranate leaf extract for neutral red dye adsorption

Preparation and examination of a scaffold based on hydroxylated polyphosphazene for tissue engineering: In vitro and in vivo studies

Neural-based modeling adsorption capacity of metal organic framework materials with application in wastewater treatment

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