Prediction of pH Value of Aqueous Acidic and Basic Deep Eutectic Solvent Using COSMO-RS σ Profiles’ Molecular Descriptors DOI Creative Commons
Manuela Panić, Mia Radović, Marina Cvjetko Bubalo

и другие.

Molecules, Год журнала: 2022, Номер 27(14), С. 4489 - 4489

Опубликована: Июль 13, 2022

The aim of this work was to develop a simple and easy-to-apply model predict the pH values deep eutectic solvents (DESs) over wide range that can be used in daily work. For purpose, 38 different DESs were measured (ranging from 0.36 9.31) mathematically interpreted. To mathematical models, first numerically described using σ profiles generated with COSMOtherm software. After DESs’ description, following models used: (i) multiple linear regression (MLR), (ii) piecewise (PLR), (iii) artificial neural networks (ANNs) link experimental descriptors. Both PLR ANN found applicable very high goodness fit (R2independent validation > 0.8600). Due good correlation predicted values, profile could as DES molecular descriptor for prediction their values.

Язык: Английский

Surface adsorption of Crizotinib on carbon and boron nitride nanotubes as Anti-Cancer drug Carriers: COSMO-RS and DFT molecular insights DOI

Walid Bououden,

Yacine Benguerba, Ahmad S. Darwish

и другие.

Journal of Molecular Liquids, Год журнала: 2021, Номер 338, С. 116666 - 116666

Опубликована: Июнь 5, 2021

Язык: Английский

Процитировано

62

New insights on the adsorption of CI-Reactive Red 141 dye using activated carbon prepared from the ZnCl2-treated waste cotton fibers: Statistical physics, DFT, COSMO-RS, and AIM studies DOI

Hamza Behloul,

Hana Ferkous,

Nabil Bougdah

и другие.

Journal of Molecular Liquids, Год журнала: 2022, Номер 364, С. 119956 - 119956

Опубликована: Июль 28, 2022

Язык: Английский

Процитировано

44

Biosorption of zinc (II) from synthetic wastewater by using Inula Viscosa leaves as a low-cost biosorbent: Experimental and molecular modeling studies DOI
Karima Rouibah, Hana Ferkous,

Amel Delimi

и другие.

Journal of Environmental Management, Год журнала: 2022, Номер 326, С. 116742 - 116742

Опубликована: Ноя. 12, 2022

Язык: Английский

Процитировано

44

Critical Properties of Ternary Deep Eutectic Solvents Using Group Contribution with Extended Lee–Kesler Mixing Rules DOI Creative Commons
Abir Boublia, Tarek Lemaoui, Ghaiath Almustafa

и другие.

ACS Omega, Год журнала: 2023, Номер 8(14), С. 13177 - 13191

Опубликована: Март 30, 2023

One of the most commonly used molecular inputs for ionic liquids and deep eutectic solvents (DESs) in literature are critical properties acentric factors, which can be easily determined using modified Lydersen-Joback-Reid (LJR) method with Lee-Kesler mixing rules. However, is generally applicable only to binary mixtures DESs. Nevertheless, ternary DESs considered more interesting may provide further tailorability developing task-specific particular applications. Therefore, this work, a new framework estimating factor based on their structures presented by adjusting reported an extended version The was applied data set consisting 87 334 distinct compositions. For validation, estimated factors were predict densities results showed excellent agreement between experimental calculated data, average absolute relative deviation (AARD) 5.203% 5.712% 260 (573 compositions). developed methodology incorporated into user-friendly Excel worksheet computing any or DES, provided Supporting Information. This work promotes creation robust, accessible, models capable predicting properties, thus saving time resources.

Язык: Английский

Процитировано

41

Molecular Guide for Selecting Green Deep Eutectic Solvents with High Monosaccharide Solubility for Food Applications DOI Creative Commons
Jawaher AlYammahi,

Ahmad S. Darwish,

Tarek Lemaoui

и другие.

ACS Omega, Год журнала: 2023, Номер 8(29), С. 26533 - 26547

Опубликована: Июль 12, 2023

Monosaccharides play a vital role in the human diet due to their interesting biological activity and functional properties. Conventionally, sugars are extracted using volatile organic solvents (VOCs). Deep eutectic (DESs) have recently emerged as new green alternative VOCs. Nonetheless, selection criterion of an appropriate DES for specific application is very difficult task designer nature these theoretically infinite number combinations constituents compositions. This paper presents framework screening large monosaccharide extraction COSMO-RS. The employs coefficients at dilution (γi∞) measure glucose fructose solubility. Moreover, toxicity analysis considered ensure that selected safe work with. Finally, obtained viscosity predictions were used select DESs not transport-limited. To provide more insights into which groups responsible effective extraction, structure-solubility was carried out. Based on 212 constituents, top-performing hydrogen bond acceptors found be carnitine, betaine, choline chloride, while donors oxalic acid, ethanolamine, citric acid. A research initiative presented this develop robust computational frameworks selecting optimal given design strategy can aid development novel processes DESs.

Язык: Английский

Процитировано

37

Physicochemical and thermal characteristics of choline chloride-based deep eutectic solvents DOI

Afiqah Liana Sazali,

Najla AlMasoud,

Siti Khadijah Amran

и другие.

Chemosphere, Год журнала: 2023, Номер 338, С. 139485 - 139485

Опубликована: Июль 11, 2023

Язык: Английский

Процитировано

35

Molecular insights into potential hydrophobic deep eutectic solvents for furfural extraction guided by COSMO-RS and machine learning DOI
Ahmad S. Darwish, Tarek Lemaoui, Jawaher AlYammahi

и другие.

Journal of Molecular Liquids, Год журнала: 2023, Номер 379, С. 121631 - 121631

Опубликована: Март 17, 2023

Язык: Английский

Процитировано

27

Enhancing precision in PANI/Gr nanocomposite design: robust machine learning models, outlier resilience, and molecular input insights for superior electrical conductivity and gas sensing performance DOI
Abir Boublia, Zahir Guezzout, N. Haddaoui

и другие.

Journal of Materials Chemistry A, Год журнала: 2023, Номер 12(4), С. 2209 - 2236

Опубликована: Дек. 11, 2023

This study employs various machine learning algorithms to model the electrical conductivity and gas sensing responses of polyaniline/graphene (PANI/Gr) nanocomposites based on a comprehensive dataset gathered from over 100 references.

Язык: Английский

Процитировано

27

Synergistic shielding of copper from nitric acid corrosion: Unveiling the mechanisms through electrochemical, characterization, and computational insights with 2-Hydroxybenzaldehyde oxime DOI

Nassima Ramdane,

Zoubida Marsa,

Amel Delimi

и другие.

Inorganic Chemistry Communications, Год журнала: 2024, Номер 165, С. 112479 - 112479

Опубликована: Апрель 29, 2024

Язык: Английский

Процитировано

17

Assessing Viscosity in Sustainable Deep Eutectic Solvents and Cosolvent Mixtures: An Artificial Neural Network-Based Molecular Approach DOI Creative Commons
Luan Vittor Tavares Duarte de Alencar, S.B. Rodriguez-Reartes, Frederico W. Tavares

и другие.

ACS Sustainable Chemistry & Engineering, Год журнала: 2024, Номер 12(21), С. 7987 - 8000

Опубликована: Май 13, 2024

Deep eutectic solvents (DESs) are gaining recognition as environmentally friendly solvent alternatives for diverse chemical processes. Yet, designing DESs tailored to specific applications is a resource-intensive task, which requires an accurate estimation of their physicochemical properties. Among them, viscosity crucial, it often dictates DES's suitability solvent. In this study, artificial neural network (ANN) introduced accurately describe the and mixtures with cosolvents. The ANN utilizes molecular parameters derived from σ-profiles, computed using conductor-like screening model real segment activity coefficient (COSMO-SAC). data set comprises 1891 experimental measurements 48 based on choline chloride, encompassing 279 different compositions, along 1618 points DES cosolvents water, methanol, isopropanol, dimethyl sulfoxide, covering wide range 0.3862 4722 mPa s. optimal structure describing logarithmic configured 9-19-16-1, achieving overall average absolute relative deviation 1.6031%. More importantly, shows remarkable extrapolation capacity, capable predicting systems including (ethanol) hydrogen bond donors (2,3-butanediol) not considered in training. also demonstrates extensive applicability domain, 94.17% entire database. These achievements represent significant step forward developing robust, open source, highly models descriptors.

Язык: Английский

Процитировано

12