Article
Chemistry, Physical
A. Berrissoul, A. Ouarhach, F. Benhiba, A. Romane, A. Guenbour, H. Outada, A. Dafali, A. Zarrouk
Summary: This study analyzed the use of Origanum Compactum Benth Aqueous extract (OCAqE) as a green corrosion inhibitor for mild steel in acid solution. The results showed that OCAqE acts as a mixed type inhibitor by adsorbing onto the metal surface. At a concentration of 0.4 g/L, OCAqE exhibited a high inhibition efficiency of 92%.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
K. Jrajri, M. El Faydy, F. Benhiba, W. Al Garadi, L. El Ghayati, N. K. Sebbar, E. M. Essassi, M. Essassi, J. Saranya, I. Warad, A. Bellaouchou, A. Zarrouk
Summary: This study investigates the inhibition activity of two diazepinone analogs, POBD and PTDZ, on carbon steel corrosion in 1 M hydrochloric acid using chemical and electrochemical corrosion analyses. The results show that the chemical structure and concentration of the diazepinone analogs have an impact on their inhibitory capacity. POBD and PTDZ exhibit mixed-mode inhibition according to potentiodynamic polarization data. The adsorption of the inhibitors on the metal surface leads to increased polarization resistance and decreased double-layer capacitance. The adsorption follows the Langmuir adsorption isotherm model.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
M. Ouakki, M. Galai, Z. Benzekri, Chandrabhan Verma, E. Ech-chihbi, S. Kaya, S. Boukhris, Eno E. Ebenso, M. Ebn Touhami, M. Cherkaoui
Summary: Three quinoxaline-based heterocycles were evaluated as inhibitors for mild steel corrosion in 1 M HCl. The inhibition effectiveness of these compounds increased with concentration, with adsorption onto the metal surface following Langmuir adsorption isotherm. Interaction mechanism and mode of adsorption were studied using computational simulations.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
M. Oubaaqa, M. Ouakki, M. Rbaa, Ashraf S. Abousalem, M. Maatallah, F. Benhiba, A. Jarid, M. Ebn Touhami, A. Zarrouk
Summary: Phenylalanine and Aspartic acid have been studied for their inhibition of mild steel corrosion in hydrochloric acid solution, with their efficiency increasing with concentration and following the Langmuir adsorption mechanism. These compounds act as mixed inhibitors and decrease the dissolution of ferric ions in corrosive solutions, with good adsorption on the MS surface observed through SEM images. Computational methods like DFT, MCS, and MDS were used to study the metal-inhibitor interaction type.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Wenshu Guo, Mohd Talha, Yuanhua Lin, Xiangwei Kong
Summary: Efficient and green corrosion inhibitors have drawn attention for their wide application, but the understanding of their mechanism is limited. A Schiff base BDEA was synthesized and proved to effectively protect X80 steel from corrosion with a maximum efficiency of 94.26%. Surface analysis showed better protection with BDEA.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Multidisciplinary
Rasha J. Jadaa, Ahmed N. Abd, Anees A. Khadom
Summary: The study found that PAM is an effective corrosion inhibitor for mild steel, with its inhibition efficiency increasing with PAM concentration and decreasing with temperature. The adsorption of PAM on the mild steel surface follows the Langmuir adsorption isotherm.
Article
Chemistry, Physical
K. Cherrak, M. El Massaoudi, H. Outada, M. Taleb, H. Lgaz, A. Zarrouk, S. Radi, A. Dafali
Summary: New bi-Pyrazol-Carbohydrazides, M2PyAz and B2PyAz, were synthesized and evaluated for their inhibitor effect against mild steel corrosion in 1 M HCl solution. The inhibitory efficiencies of M2PyAz and B2PyAz were found to be high, with M2PyAz showing excellent corrosion inhibition character due to its molecular size and denticity of electron donor atoms. Results from various experimental and computational methods support the conclusion that both M2PyAz and B2PyAz act as effective corrosion inhibitors in the studied system.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Hideki Hayashi, Erika Tsuda, Take-aki Koizumi
Summary: N-Phenylindroquinoxalines (PhIQs) with bridged diphenylamine structure were synthesized and studied, showing fluorescent solvatochromism and controllable reduction-oxidation potentials of the compound.
Article
Chemistry, Physical
R. Hsissou, S. Abbout, F. Benhiba, R. Seghiri, Z. Safi, S. Kaya, S. Briche, G. Serdaroglu, H. Erramli, A. Elbachiri, A. Zarrouk, A. El Harfi
Summary: This study investigated the corrosion behavior of carbon steel in hydrochloric acid and sulfuric acid solutions in the presence of a newly synthesized macromolecular epoxy resin. The results showed that the compound significantly reduced the corrosion rate of carbon steel by forming a stable protective film on the metal surface, with corrosion efficiencies of about 95.5% in HCl and 98% in H2SO4. Langmuir isotherm model was the most suitable to describe the adsorption of the epoxy resin on the surface of carbon steel. Theoretical calculations supported the experimental results, confirming the epoxy resin as a highly effective inhibitor against carbon steel corrosion in acidic media.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
M. Oubaaqa, M. Ouakki, M. Rbaa, A. Elgendy, R. Idouhli, M. Maatallah, A. Jarid, M. Ebn Touhami, B. Lakhrissi, A. Zarrouk
Summary: This study investigated the corrosion inhibition capacity of two dual organic composites based on 8-hydroxyquinoline for mild steel in 1 M HCl medium using electrochemical techniques and computational simulations. The experimental results showed that QP-Cl and QP-NO2 exhibited inhibitive efficiencies of 88.8% and 89.0%, respectively, at millimole concentration. Theoretical simulations confirmed the inhibitive performances and provided insights into the inhibitor-M.S interaction process.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Amin Salhi, Abdellah Elyoussfi, Issam Azghay, Abdelmalek El Aatiaoui, Hassan Amhamdi, Mohamed El Massaoudi, M'hamed Ahari, Abdelhamid Bouyanzer, Smaail Radi, Soufian El Barkany
Summary: Corrosion is a significant issue in various industries, leading to continuous research and development of corrosion inhibitors. In this study, two phenolic Schiff bases named PSB3 and PSB4 were tested for their ability to prevent corrosion in mild steel. The results demonstrated that these inhibitors were most effective in preventing corrosion damage at lower temperatures and higher inhibitor concentrations.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
M. H. Shahini, Motahhare Keramatinia, Mohammad Ramezanzadeh, Lei Guo, Bahram Ramezanzadeh
Summary: This study examines the corrosion-preventive properties of Ranunculus bulbosus (RB) extract on mild steel in hydrochloric acid conditions. Various tests were conducted to evaluate the impact of RB extract on the microstructure, surface functional groups, inhibitor concentration, and corrosion resistance. The results showed that RB extract has a positive effect on surface smoothness and inhibits corrosion effectively, making it a promising green alternative for corrosion prevention.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Environmental Sciences
Justyna Michalska, Jolanta Turek-Szytow, Agnieszka Dudlo, Katarzyna Kowalska, Joanna Surmacz-Gorska
Summary: Although humic substances (HSs) are valuable in the environment, they can be nuisances for wastewater treatment plants (WWTPs). This study evaluated analytical methods for determining the structure, properties, and utilization of HSs from WWTPs. UV-Vis spectroscopy was found to be a cost-effective method for preliminary characterization, while X-EDS and FTIR were recommended for in-depth analysis due to their ability to detect heavy metals and biogenic elements. Certain absorbance coefficients and fluorescence capacities were identified as useful indicators.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Materials Science, Multidisciplinary
A. Saady, Z. Rais, F. Benhiba, R. Salim, K. Ismaily Alaoui, N. Arrousse, F. Elhajjaji, M. Taleb, K. Jarmoni, Y. Kandri Rodi, I. Warad, A. Zarrouk
Summary: The study evaluated the inhibitory performance of imidazo[4,5-b] pyridine derivatives against mild steel corrosion in 1 M HCl, achieving a high inhibition performance of 90% for SB14a and 88% for SB9a at 0.1 mM. Experimental results were supported by Density functional theory (DFT) and molecular dynamic simulation (MD).
Article
Chemistry, Multidisciplinary
M. Oubaaqa, M. Ouakki, M. Rbaa, F. Benhiba, M. Galai, R. Idouhli, M. Maatallah, A. Jarid, I. Warad, B. Lakhrissi, A. Zarrouk, M. Ebn Touhami
Summary: The inhibiting effect of two newly synthesized organic compounds, QP-H and QP-OCH3, based on 8-hydroxyquinoline, on mild steel corrosion in 1 M HCl has been assessed. The experimental results showed that QP-H and QP-OCH3 can effectively prevent corrosion and their inhibition efficacy improves with increasing concentration.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
G. Laadam, M. El Faydy, F. Benhiba, A. Titi, H. Amegroud, Arej S. Al-Gorair, H. Hawsawi, R. Touzani, I. Warad, A. Bellaouchou, A. Guenbour, M. Abdallah, A. Zarrouk
Summary: The corrosion inhibition performance of two pyrazole derivatives, namely N-((1H-pyrazol-1-yl)methyl)pyri midin-2-amine (PPA) and 2-(((1H-pyrazol-1-yl)methyl)amino)benzoic acid (PMB), was assessed on carbon steel (CS) in 1 M HCl medium using various techniques. The results showed that the inhibition efficiencies increased with the concentration of inhibitor but decreased with temperature. PPA exhibited anodic behavior while PMB showed mixed behavior. The adsorption of inhibitor molecules on the CS surface led to an increase in charge transfer resistance. The formation of an adsorption-related protective inhibitor film was observed through SEM-EDX analysis. Theoretical studies using DFT and MDS supported the experimental findings.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Imane Lebkiri, Brahim Abbou, Rachid Hsissou, Zaki Safi, Makfire Sadiku, Avni Berisha, Abdelhay El Amri, Youness Essaadaoui, Lamya Kadiri, Ahmed Lebkiri, El Housseine Rifi
Summary: This study investigates the use of anionic polyacrylamide hydrogels for the removal of cationic dye crystal violet from aqueous solutions. Batch adsorption studies show that the maximum adsorption capacity of the dye is 378 mg/g at an initial concentration of 300 mg/L, pH = 5, T = 298 K, and 0.039 g of the adsorbent. The adsorption mechanism follows the pseudo-second-order model, and the equilibrium adsorption follows the Langmuir model. Thermodynamic analysis suggests that the adsorption process is spontaneous and endothermic. Density functional theory (DFT), molecular dynamic (MD), and Monte-Carlo simulation studies were used to support the experimental findings.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Hussien Ahmed Khamees, Mahesh Sankanahalli Srinivas, Omantheswara Nagaraja, Mahendra Madegowda, Vindu M. Vahini, Kumara Chaluvaiah, Jagadeesh Prasad Dasappa, Ismail Warad
Summary: In this study, Imidazothiadiazole derivatives were synthesized and characterized. The structures and reactivity of the compounds were investigated using experimental and computational methods. The oral bioavailability and biological activity against Pim-1 protein were predicted, suggesting potential anticancer properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
F. Benhiba, Z. Benzekri, Y. Kerroum, N. Timoudan, R. Hsissou, A. Guenbour, M. Belfaquir, S. Boukhris, A. Bellaouchou, H. Oudda, A. Zarrouk
Summary: The new compound THP was studied for its inhibitive effect on the electrochemical decomposition of carbon steel in an acidic medium. Experimental and computational results showed that THP exhibited mixed inhibition with the highest effectiveness at a concentration of 10-3M. Adsorption on carbon steel followed the Langmuir model, and the adsorption parameters indicated physical adsorption, increasing the barrier energy for corrosion reaction.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2023)
Correction
Biochemistry & Molecular Biology
M. Rbaa, M. Fardioui, Chandrabhan Verma, Ashraf S. Abousalem, M. Galai, E. E. Ebenso, T. Guedira, B. Lakhrissi, I. Warad, A. Zarrouk
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Ayoub Kaaouass, Abdelkader Ben Ali, Hassan Ait Ahsaine, Ghizlaine Kaichouh, Abdelkader Zarrouk, Mohamed Saadi
Summary: The aim of this study is to investigate the photocatalytic properties and chemical durability of the CaO-B2O3-V2O5 glasses system. The prepared borovanadate glasses were confirmed to be amorphous. Replacing V2O5 with B2O3 improved the chemical durability, which could be explained by the increase in glass transition temperature. The photodegradation of methylene blue by the prepared photocatalysts followed pseudo-first-order rate kinetics, and 40 CaO-30 B2O3-30 V2O5 showed the highest removal efficiency of about 99% in 180 min.
Article
Chemistry, Inorganic & Nuclear
Moussa Ouakki, Khadija Dahmani, Zakia Aribou, Elhachmia Ech-chihbi, Mouhsine Galai, Nabil Alzeqri, Ismail Warad, Zakaria Benzekri, Lei Guo, Abeer A. Alobaid, Omar H. Abd-Elkader, Said Boukhris, Mohammed Cherkaoui
Summary: The adsorption of two new heterocyclic purine derivative compounds on mild steel in 1.0 M HCl medium was investigated in this study. The experimental techniques, including weight loss, electrochemical impedance spectroscopy, and potentiodynamic polarization, demonstrated that the compounds exhibited high inhibition efficiencies and formed a protective film on the metal surface. Surface analysis techniques such as SEM/EDS, AFM, XRD, contact angle, and FT-IR, as well as molecular dynamics simulations and DFT calculations, were used to explore the adsorption mechanism.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
El Mehdi Eddarai, Mouad El Mouzahim, Badreddine Ragaoui, Saleh El Addaoui, Ratiba Boussen, Ismail Warad, Abdelkbir Bellaouchou, Abdelkadar Zarrouk
Summary: Soil nutrient availability and non-biodegradation of polymer-based slow-release fertilizers have a significant impact on crop production and soil ecosystem. The use of a durable liner material based on biodegradable polymers improves soil nutrient availability and tomato growth. The study found that the coating material, Chitosan composite, enhances the mechanical strength of the fertilizer and water retention capacity of the soil, leading to increased chlorophyll content, biomass, and tomato metabolism. The inclusion of kaolinite clay in the coating system also improves tomato quality and maintains soil nutrients during tomato ripening.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
S. Alaoui Mrani, E. Ech-Chihbi, R. Salim, S. Daoui, N. Benchat, T. Saffaj, A. Zarrouk, M. Taleb
Summary: The anticorrosive activity of two novel synthesized pyridazine-based compounds, PZ-H and PZ-O-CH3, was studied in 1 M HCl acidic medium using DFT quantum chemistry and Monte Carlo simulation. The experimental results were confirmed by electrochemical methods and UV-visible spectroscopic analysis, and SEM/EDX surface analysis was also used. The compounds exhibited good inhibitory efficiency against corrosion, with a maximum inhibition of 92% for PZ-H and 95% for PZ-O-CH3 at a concentration of 1 x 10(-3) M and 298 K temperature. The compounds showed stable inhibitory efficiency even with increasing temperature and immersion time.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Nawaf Al-Maharik, Malak Daqqa, Abeer AlObaid, Abdelkader Zarrouk, Ismail Warad
Summary: In this study, a novel compound, 2,7-dimethoxy-3-(4-methoxyphenyl)-3-methylchroman-4-one, was synthesized in high yield as a racemic mixture using a one-pot procedure. Various analytical techniques, including NMR, CHN-EA, FT-IR, UV-vis, and XRD-crystal examinations, were employed for characterization. The XRD investigation revealed the presence of distinct synthons formed through short interactions involving CMe-HO and Cph-HO. The calculated optical energy from Tauc's relation was compared to theoretical values obtained from HOMO/LUMO and density of state (DOS) calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Chemical
Assia Jebli, Abdelhay El Amri, Rachid Hsissou, Azzedine Lebkiri, Basma Zarrik, Fatima Zahra Bouhassane, El mahdi Hbaiz, El Housseine Rifi, Ahmed Lebkiri
Summary: Novel chitosan and hydroxyapatite-based bio composites were synthesized and studied as effective adsorbents for the removal of crystal violet. The physical and functional properties of the composite were analyzed using various techniques, confirming its suitability for dye adsorption. The optimization of adsorption parameters resulted in a high adsorption efficiency of 93.21%.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Physical
Abderrahim Titi, Ismail Badran, Mohammed Dahmani, Mouslim Messali, Rachid Touzani, Abdelkader Zarrouk, Yann Garcia, Mousa Al-Noaimi, Mohammed Suleiman, Ismail Warad
Summary: A coordination complex, CoCl2(NNH)2, was synthesized rapidly and efficiently using microwave radiation in water solvent without side products. The formation of the complex was confirmed by various analysis techniques and compared to theoretical calculations. The complex exhibits antibacterial and antifungal activities, and its physio-chemical properties and pharmacophore sites were studied using computational analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
N. Achnine, M. Driouch, A. Elhaloui, Z. Lakbaibi, El H. El Assiri, M. Kadiri, M. Sfaira, O. Dagdag, A. Berisha, B. El Ibrahimi, S. Kaya, L. Guo, A. Zarrouk
Summary: The article highlights common pitfalls in the literature, including deductions based on isolated inhibitors, the limitations of quantum methods in accounting for environmental aggressiveness, distrust in interpreting small energy descriptor differences, and the use of simplistic surface models. The study focuses on local reactivity descriptors for the molecule 6-chloro-2-phenylimidazo[1,2-b]pyridazine, and highlights the importance of considering the corrosive medium's nature and concentration. DM and MC methods are used to account for inhibitor-metal interactions and the dynamic aspects of the adsorption process. The study reveals that the adsorption energy of CP-IPZH does not reflect the polarization resistance in different concentrations of HCl.
INTERNATIONAL JOURNAL OF CORROSION AND SCALE INHIBITION
(2023)
Article
Chemistry, Physical
Maira Liaqat, Tahir Iqbal, Iqra Maryam, Khalid Nadeem Riaz, Sumera Afsheen, Muhammad Sohaib, Nabil Al-Zaqri, Ismail Warad, Ahmed S. Al-Fatesh
Summary: In this study, the concentrations of BiVO4, Cu2O, and graphene were carefully monitored during the synthesis of BiVO4/Cu2O/graphene nanocomposites via hydrothermal method. The effects of different concentrations of graphene, time duration, and heat treatment temperature on the synthesized samples were investigated. The optical characteristics, vibrational analysis, morphology, structural analysis, and photocatalytic activity of the samples were examined through various characterizations. The influence of different graphene ratios on the photocatalytic efficiency and stability of the nanocomposite BiVO4/Cu2O was investigated. The stability of the monoclinic phase of BiVO4 was found to be affected by the concentrations of BiVO4 and Cu2O. Nanosheets composites with an average size of 100 nm were observed in SEM micrographs. The sample with the lowest e(-)-h(+) recombination rate exhibited the optimized photocatalytic activity. The optimized sample BiVO4/Cu2O/G5 achieved a high degradation efficiency of 96% for rhodamine-B (RhB) and 98% for tetracycline (TC) under visible light irradiation. The photocatalytic mechanism was studied using scavengers. The stability of the optimal sample was evaluated through recyclability tests. The degradation kinetics of RhB and TC were also examined to explore the photocatalytic performance.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Chemistry, Physical
Khadija Dahmani, Mouhsine Galai, Mohamed Rbaa, Adil Ech-Chebab, Nordine Errahmany, Lei Guo, Abeer A. Alobaid, Abdelfettah Hmada, Ismail Warad, Brahim Lakhrissi, Mohamed Ebn Touhami, Mohammed Cherkaoui
Summary: In this study, the inhibiting effects of two quinoline derivatives on the corrosion of mild steel were investigated using experimental and computational approaches. It was found that these compounds could delay the corrosion of mild steel, decrease the rates of anodic and cathodic corrosion reactions, and form a protective film to prevent the steel from acid ion attack.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)