Equilibrium study of single and binary adsorption of lead and mercury on bentonite-alginate composite: Experiments and application of two theoretical approaches

Sellaoui, Lotfi; Soetaredjo, Felycia Edi; Ismadji, Suryadi; Benguerba, Yacine; Dotto, Guilherme L.; Bonilla-Petriciolet, Adrián; Rodrigues, Alı́rio E.; Lamine, Abdelmottaleb Ben; Erto, Alessandro

doi:10.1016/j.molliq.2018.01.056

Cited by 47 publications

(6 citation statements)

References 36 publications

(50 reference statements)

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“…Eckert and Klamt developed a solvent screening method, the so-called “conductor-like screening model for real solvents” (COSMO-RS), based on quantum chemistry to determine the physicochemical and thermodynamical properties of mixed and pure solvents utilizing molecular surface polarity distributions (σ-profiles) only . The distribution areas of these σ-profiles ( S σ -profile) were adopted in the literature as a quantitative description of a molecule’s surface. , Using S σ -profiles as molecular descriptors, QSPR models for the prediction of density and toxicity of ILs have been developed successfully. , In our previous works, , we have developed QSPR models based on COSMO-RS S σ -profiles for predicting the density and viscosity of DESs. This work is a continuation of our previous works, where predictive models for the electrical conductivity of ammonium- and phosphonium-based DESs are proposed.…”

Section: Introductionmentioning

confidence: 99%

“…26 The distribution areas of these σ-profiles (S σ -profile) were adopted in the literature as a quantitative description of a molecule's surface. 23,27 Using S σ -profiles as molecular descriptors, QSPR models for the prediction of density and toxicity of ILs have been developed successfully. 23,28 In our previous works, 17,29 we have developed QSPR models based on COSMO-RS S σ -profiles for predicting the density and viscosity of DESs.…”

Section: Introductionmentioning

confidence: 99%

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Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

Lemaoui

Darwish

Hammoudi

et al. 2020

Ind. Eng. Chem. Res.

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106

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This work presents the development of molecular-based mathematical models for the prediction of electrical conductivity of deep eutectic solvents (DESs). Two new quantitative structure–property relationship (QSPR) models based on conductor-like screening model for real solvent (COSMO-RS) molecular charge density distributions (S σ-profiles) were developed using the data obtained from the literature. The data comprise 236 experimental electrical conductivity measurements for 21 ammonium- and phosphonium-based DESs, covering a wide range of temperatures and molar ratios. First, the hydrogen-bond acceptors (HBAs) and hydrogen-bond donors (HBDs) of each DES were successfully modeled using COSMO-RS. Then, the calculated S σ-profiles were used as molecular descriptors. The relation between the conductivity and the descriptors in both models has been expressed via multiple linear regression. The first model accounted for the structure of the HBA, the HBD, the molar ratio, and temperature, whereas the second model additionally incorporated the interactions between the molecular descriptors. The results showed that by accounting for the interactions, the regression coefficient (R 2) of the predictive model can be increased from 0.801 to 0.985. Additionally, the scope and reliability of the models were further assessed using the applicability domain analysis. The findings showed that QSPR models based on S σ-profiles as molecular descriptors are excellent at describing the properties of DESs. Accordingly, the obtained model in this work can be used as a useful guideline in selecting DESs with the desired electrical conductivity for industrial applications.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

Lemaoui

Darwish

Hammoudi

et al. 2020

Ind. Eng. Chem. Res.

Self Cite

106

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“…The main advantage of a model is that it can in principle be used to simulate the process in other experimental conditions; not just those used to estimate the model parameters. Heavy metals adsorption modelling has been reported for mixtures of metals adsorption mainly in binary metals systems on many adsorbents such as Cu-Cd, Cu-Ni, Cd-Ni on pine bark (Al-Asheh et al 2000), Cu-Zn, Cu-Cd, Cd-Zn on bone char (Ko et al 2004), Pb-Hg on bentonite-alginate composite (Sellaoui et al 2018), Pb-Cu, Pb-Cd, Cu-Cd on zeolite (Lee and Moon 2001), Cu-Pb on sea mango shell (Sellaoui et al 2017) and Cd-Zn, Zn-Ni, Cd-Ni on tourmaline (Liu et al 2013). Adsorption of binary metals was mostly described using extended Langmuir (E_L) and extended Sips (E_S) models and models based on Ideal Adsorbed Solution (IAS) theory.…”

Section: Introductionmentioning

confidence: 99%

Modelling equilibrium adsorption of single, binary, and ternary combinations of Cu, Pb, and Zn onto granular activated carbon

Loganathan

Shim

Sounthararajah

et al. 2018

Environ Sci Pollut Res

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Elevated concentrations of heavy metals in water can be toxic to humans, animals, and aquatic organisms. A study was conducted on the removal of Cu, Pb, and Zn by a commonly used water treatment adsorbent, granular activated carbon (GAC), from three single, three binary (Cu-Pb, Cu-Zn, Pb-Zn), and one ternary (Cu-Pb-Zn) combination of metals. It also investigated seven mathematical models on their suitability to predict the metals adsorption capacities. Adsorption of Cu, Pb, and Zn increased with pH with an abrupt increase in adsorption at around pH 5.5, 4.5, and 6.0, respectively. At all pHs tested (2.5-7.0), the adsorption capacity followed the order Pb > Cu > Zn. The Langmuir and Sips models fitted better than the Freundlich model to the data in the single-metal system at pH 5. The Langmuir maximum adsorption capacities of Pb, Cu, and Zn (mmol/g) obtained from the model's fits were 0.142, 0.094, and 0.058, respectively. The adsorption capacities (mmol/g) for these metals at 0.01 mmol/L equilibrium liquid concentration were 0.130, 0.085, and 0.040, respectively. Ideal Adsorbed Solution (IAS)-Langmuir and IAS-Sips models fitted well to the binary and ternary metals adsorption data, whereas the Extended Langmuir and Extended Sips models' fits to the data were poor. The selectivity of adsorption followed the same order as the metals' capacities and affinities of adsorption in the single-metal systems.

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“…The organic form includes: Hg 2+ , Hg + and Hg 0 , while alkyl mercury, with CH 3 Hg a prominent form, account for the inorganic form of Hg 11 . Among the list, CH 3 Hg and Hg 2+ are the most toxic 12 , owing to their effect on the human organs such as: the kidney, liver, brain and the entire central nervous systems (CNS), arising from their high binding capacity to thiols and enzymes, thereby obstructing enzymes optimum functions 13 . It is germane to emphasize that Hg 2 + is the most abundant form of Hg in water 14 , as a result, the maximum allowable concentration of Hg 2+ in drinking water is fixed at 10 nM by the United States Environmental Protection Agency (USEPA), while the world health organization (WHO), set same limit as 30 nM.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of biocompatible Konjac glucomannan stabilized silver nanoparticles, with Asystasia gangetica phenolic extract for colorimetric detection of mercury (II) ion

Jayeoye

Eze

Olatunji

et al. 2022

Sci Rep

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Herein, the synthesis of a biocompatible silver nanoparticles (AgNPs), for colorimetric detection of toxic mercury (II) ion (Hg2+), is reported. Phenolic-rich fraction of Asystasia gangetica leaf was extracted and used as a reductant of silver salt, all within the hydrophilic konjac glucomannan (KgM) solution as stabilizer, at room temperature (RT). The bioactive components of Asystasia gangetica phenolic extract (AGPE), as elucidated with a (UHPLC-MS-QTOF-MS), revealed plethora of phenolic compounds, which can facilitate the reduction of silver salt at ambient conditions. Sparkling yellow colloidal solution of KgM-AgNPs was realized within 1 h, at RT, having a UV–vis maximum at 420 nm. KgM-AgNPs was characterized using UV–vis, Raman and (FTIR), TEM, SEM, EDS, XRD, TGA/DTG. TEM and FESEM images showed that KgM-AgNPs were spherical, with particle size distribution around 10–15 nm from TEM. The KgM-AgNPs biocompatibility was investigated on mouse L929 fibrobroblast and rat erythrocytes, without any harmful damages on the tested cells. In aqueous environment, KgM-AgNPs demonstrated good detection capacity toward Hg2+, in a Hg2+ concentration dependent fashion, within 3 min. Absorbance ratios (A360/A408) was linear with Hg2+ concentrations from 0.010–10.0 to 10.0–60.0 µM, with an estimated (LOD) of 3.25 nM. The probe was applied in lake water sample, with satisfactory accuracy.

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Equilibrium study of single and binary adsorption of lead and mercury on bentonite-alginate composite: Experiments and application of two theoretical approaches

Cited by 47 publications

References 36 publications

Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

Modelling equilibrium adsorption of single, binary, and ternary combinations of Cu, Pb, and Zn onto granular activated carbon

Synthesis of biocompatible Konjac glucomannan stabilized silver nanoparticles, with Asystasia gangetica phenolic extract for colorimetric detection of mercury (II) ion

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