Influence of H3O+ on the structure formation of oligomers in aluminium sols prepared from basic aluminium acetate: Experiments and computations

Li, Chunlan; Liu, Wensheng; Ma, Yunzhu

doi:10.1016/j.molliq.2019.111052

Cited by 10 publications

(5 citation statements)

References 35 publications

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“…We simulated the species distribution diagrams (Figure S4a) using the free software MEDUSA (Windows interface) and HYDRA (database manager) developed by Puigdomenech. The resulting simulations agreed with speciation diagrams described in the literature for similar systems [49][50][51][52][53]. These curves were then used for pH correction in the determination of Al 3+ in soil extracts with the sensor developed in this work.…”

Section: Al 3+ Diagram Speciessupporting

confidence: 75%

Laser-Induced Graphene Electrochemical Sensor for Quantitative Detection of Phytotoxic Aluminum Ions (Al 3+ ) in Soils Extracts

Loaiza,

Roche,

Renjifo

et al. 2023

Preprint

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Aluminum in its Al3+ form is a metal that inhibits plant growth, especially in acidic soils (pH < 5.5). Rapid and accurate quantitative detection of Al3+ in agricultural soils is critical for the timely implementation of remediation strategies. However, detecting metal ions requires time-consuming preparation of samples, using expensive instrumentation and non-portable spectroscopic techniques. As an alternative, electrochemical sensors offer a cost-effective and minimally invasive approach for in situ quantification of metal ions. Here, we developed and validated an electrochemical sensor based on bismuth-modified laser-induced graphene (LIG) electrodes for Al3+ quantitative detection in a range relevant to agriculture (1 to 300 ppm). Our results show a linear Al3+ detection range of 1.07–300 ppm with a variation coefficient of 5.3%, even in the presence of other metal ions (Pb2+, Cd2+, and Cu2+). The sensor offers a limit of detection (LOD) of 0.34 ppm and a limit of quantification (LOQ) of 1.07 ppm. We compared its accuracy for soil samples with pH < 4.8 to within 89–98% of spectroscopic methods (ICP-OES) and potentiometric titration. This technology's portability, easy to use, and cost-effectiveness make it a promising candidate for in situ quantification and remediation of Al3+ in agricultural soils and other complex matrices.

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Section: Al 3+ Diagram Speciessupporting

confidence: 75%

Laser-Induced Graphene Electrochemical Sensor for Quantitative Detection of Phytotoxic Aluminum Ions (Al 3+ ) in Soils Extracts

Loaiza,

Roche,

Renjifo

et al. 2023

Preprint

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“…In the literature, there exist also various studies on the hydrolysis of aluminium, in which techniques such as 27 Al NMR spectroscopy [16][17][18][19][20][21][22][23], mass spectrometry [14], Raman spectroscopy [24], IR spectroscopy [17,25], UV spectrophotometry [3,22,26], atomic absorption spectrometry [21,27], and coagulation processes [28] have been used. On the other hand, although some static calculations conducted on relatively small clusters are present in the literature showing the molecular structures of some of the polynuclear hydroxo complexes [17,24,[29][30][31], to the best of our knowledge, no extensive ab initio molecular dynamics (AIMD) simulations explicitly including the contribution of the bulk water solvent have been reported so far.…”

Section: Introductionmentioning

confidence: 99%

Hydrolysis of Al3+ in Aqueous Solutions: Experiments and Ab Initio Simulations

Giacobello

Nardo

Foti

et al. 2022

Liquids

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An experimental and computational study on the hydrolysis of Al3+ in aqueous solutions is here reported. Speciation model and formation constants were determined by potentiometric titrations at T = 298.15 K, 0.1 ≤ I/mol L−1 ≤ 1 in aqueous NaCl, NaNO3, NaCl/NaNO3 solutions. The dependence of formation constants on ionic strength is reported in all the ionic media over the range of 0.1–1.0 mol L−1. Under the studied experimental conditions, the formation of Al3(OH)45+ and Al13(OH)327+ species is observed in all the investigated ionic media and ionic strengths. The formation constants of the species formed by Al3+ with Cl− were determined together with the dependence on the ionic strength. Moreover, with the aim of unveiling the molecular structure of the formed Al complexes, quantum-mechanical calculations and state-of-the-art ab initio molecular dynamics simulations under explicit solvation were executed. These computations show, for the first time, the highly cooperative role played by the surrounding water molecules in neutralising mononuclear systems–such as AlCl2+ and AlClOH+–and the hydrolytic polynuclear system, Al3(OH)45+.

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“…They found that a mixture of hydrolysis products was formed due to the decomposing of aluminum alkoxides via ligand disproportionation. Li et al systematically studied the chemical behavior of aluminum powder with formic acid and acetic acid in neutral and acidic aqueous solutions using Density functional theory (DFT) calculation [ 21 , 22 , 23 , 24 ]. The formation mechanisms for the hydrolysate, dimer, and tetramer by polymerization were discussed.…”

Section: Introductionmentioning

confidence: 99%

“…Our previous study found that the main chain length of the aluminum sol polymerization structure was limited by coordination groups [ 21 , 22 , 23 , 24 ]. However, hydroxyl, formic, and acetic acid have strong polarity, producing a large intermolecular force.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Molecular Dynamics Simulation Study on Sol–Gel Conversion Process of Aluminum Carboxylate System

Luo

Yao

et al. 2022

Materials

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Due to the lack of relevant in situ characterization techniques, the investigation of aluminum sol–gel progress is lacking. In this study, combined with molecular dynamics simulation and conventional experimental methods, the microstructures, rheological properties, and gelation process of the carboxylic aluminum sol system were studied. The experimental results showed that, with the increase in solid content, the microstructure of the colloid developed from a loose and porous framework to a homogeneous and compact structure. The viscosity of aluminum sol decreased significantly with the increase in temperature, and a temperature above 318 k was more conducive to improving the fluidity. The simulation results show that the increase in free volume and the connectivity of pores in colloidal framework structure were the key factors to improve fluidity. In addition, free water molecules had a higher migration rate, which could assist the rotation and rearrangement of macromolecular chains and also played an essential role in improving fluidity. The Molecular dynamics simulation (MD) results were consistent with experimental results and broaden the scope of experimental research, providing necessary theoretical guidance for enhancing the spinning properties of aluminum sol.

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Influence of H3O+ on the structure formation of oligomers in aluminium sols prepared from basic aluminium acetate: Experiments and computations

Cited by 10 publications

References 35 publications

Laser-Induced Graphene Electrochemical Sensor for Quantitative Detection of Phytotoxic Aluminum Ions (Al 3+ ) in Soils Extracts

Laser-Induced Graphene Electrochemical Sensor for Quantitative Detection of Phytotoxic Aluminum Ions (Al 3+ ) in Soils Extracts

Hydrolysis of Al3+ in Aqueous Solutions: Experiments and Ab Initio Simulations

Experimental and Molecular Dynamics Simulation Study on Sol–Gel Conversion Process of Aluminum Carboxylate System

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