Mass transfer modelling in clay-based material: Estimation of apparent diffusivity of a molecule of interest

Dutournié, Patrick; Bruneau, Marion; Brendlé, Jocelyne; Limousy, Lionel; Pluchon, Sylvain

doi:10.1016/j.crci.2018.10.008

Cited by 12 publications

(3 citation statements)

References 25 publications

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“…The calculated D was 1.10 × 10 −11 cm 2 s −1 . This value is consistent with previous experimental results on a similar organic molecule (tryptophan) trapped in a clay-based material ( D ∼ 5 × 10 −11 cm 2 s −1 ) [46]. It is five orders of magnitude smaller than the diffusion coefficient of praziquantel dissolved in water [47,48].…”

Section: Drug Adsorbed In the Clay's Interlayer Spacesupporting

confidence: 92%

Kinetics of Drug Release from Clay Using Enhanced Sampling Methods

2022

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A key step in the development of a new drug, is the design of drug–excipient complexes that lead to optimal drug release kinetics. Computational chemistry and specifically enhanced sampling molecular dynamics methods can play a key role in this context, by minimizing the need for expensive experiments, and reducing cost and time. Here we show that recent advances in enhanced sampling methodologies can be brought to fruition in this area. We demonstrate the potential of these methodologies by simulating the drug release kinetics of the complex praziquantel–montmorillonite in water. Praziquantel finds promising applications in the treatment of schistosomiasis, but its biopharmaceutical profile needs to be improved, and a cheap material such as the montmorillonite clay would be a very convenient excipient. We simulate the drug release both from surface and interlayer space, and find that the diffusion of the praziquantel inside the interlayer space is the process that limits the rate of drug release.

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Section: Drug Adsorbed In the Clay's Interlayer Spacesupporting

confidence: 92%

Kinetics of Drug Release from Clay Using Enhanced Sampling Methods

2022

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“…These results indicate that AC was successfully incorporated into the p(AETAC)/AC75 composite hydrogel. (Dutournié et al, 2019;Saafie et al, 2019;Bedia et al, 2020). These sharp peaks are related to the presence of quartz as an impurity (Dutournié et al, 2019).…”

Section: Synthesis and Characterization Of P(aetac)/ac Composite Hydr...mentioning

confidence: 95%

“…(Dutournié et al, 2019;Saafie et al, 2019;Bedia et al, 2020). These sharp peaks are related to the presence of quartz as an impurity (Dutournié et al, 2019). When the XRD pattern of p(AETAC)/AC75 composite hydrogel was examined, it was determined that it had an amorphous structure.…”

Section: Synthesis and Characterization Of P(aetac)/ac Composite Hydr...mentioning

confidence: 99%

Preparation of Cationic Composite Hydrogel Improved by Activated Carbon and Its Use in Removal of Anionic Dye

ÖNDER

2023

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Water-insoluble p(AETAC)/AC composite hydrogels containing quaternary ammonium were prepared by free-radical polymerisation method with [2-(Acryloyloxy)ethyl]trimethylammonium chloride (AETAC) and activated carbon (AC). The composite hydrogel was characterized by Fourier Transform Infrared Spectroscopy (FT-IR), Thermogravimetric analysis (TGA), X-Ray Diffraction (XRD), and Scanning Electron Microscopy (SEM) methods. In addition, the swelling behavior of p(AETAC)/AC composite hydrogels containing 50 mg, 75 mg, 100 mg, and 150 mg AC in deionized water was investigated. The swelling capacity of the p(AETAC)/AC75 composite hydrogel containing 75 mg AC in various waters was determined. Initial dye concentration, contact time, pH of dye solution, amount of adsorbent, and temperature parameters affecting MO adsorption of p(AETAC)/AC75 composite hydrogel were investigated. The obtained adsorption data agree with the Langmuir isotherm model and the PFO kinetic model. It was determined that the maximum adsorption ability of p(AETAC)/AC75 composite hydrogel according to Langmuir isotherm was 909.09 mg/g. ΔH° and ΔS° values for the adsorption of MO dye-stuff of p(AETAC)/AC75 composite hydrogel were calculated as 22.25 ± 1.43 and 85.40 ± 4.60, respectively. In addition, the value of ΔG° less than zero at four different temperatures indicates that the dye adsorption is spontaneous. According to all the data obtained, p(AETAC)/AC75 composite hydrogel can be considered a promising candidate for the removal of anionic dyestuffs from water.

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