Article
Engineering, Environmental
Atefeh Mousavi Anjeh, Seyed Reza Nabavi
Summary: In this study, CS/PA6 composite nanofibers were prepared by electrospinning and the addition of GO improved the performance of the composite nanofibers. The results showed that the addition of GO led to the formation of a spider-web-like structure and improved the Young's modulus and thermal degradation resistance of the nanofibers. Furthermore, the prepared composite nanofibers exhibited good adsorption capacity for lead ions.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2022)
Article
Engineering, Environmental
Lotfi Sellaoui, Fatma Dhaouadi, Zichao Li, Tito R. S. Cadaval, Andrei Igansi, Luiz A. A. Pinto, Guilherme L. Dotto, Adrian Bonilla-Petriciolet, Diana Pinto, Zhuqi Chen
Summary: This study applied an advanced multilayer model to investigate the adsorption of food dyes with a chitosan film, discussing the adsorption mechanisms via statistical physics calculations. Results showed temperature dependence on adsorption capacities, with FD&C yellow 5 being the most effectively adsorbed dye by the chitosan film. Adsorption energies confirmed exothermic physisorption associated with van der Waals forces and hydrogen bonding.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Naglaa Salem El-Sayed, Ahmed Salama, Vincenzo Guarino
Summary: A novel anionic nanostructured cellulose derivate was prepared by coupling TEMPO-oxidized cellulose nanofibers with 3-aminopropyl sulfonic acid (3-APSA). The surface morphology of the cellulose nanofibers was improved after the 3-APSA coupling, resulting in enhanced adsorption capacity for methylene blue. The study suggests that chemical grafting via 3-APSA is a reliable method to design high-performance adsorbent materials for water pollutant remediation.
Article
Biochemistry & Molecular Biology
Ahmed Salama, Ragab E. Abou-Zeid
Summary: The study demonstrated that the chitosan/silica nanocomposite is a suitable material for adsorbing organic pollutants from wastewater, with high adsorption capacity and regeneration capability.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Engineering, Environmental
Huifeng Wang, Zichao Li, Samia Yahyaoui, Hassan Hanafy, Moaaz K. Seliem, Adrian Bonilla-Petriciolet, Guilherme Luiz Dotto, Lotfi Sellaoui, Qun Li
Summary: An activated carbon with high surface area and outstanding adsorption properties was prepared for dye removal from water, obtained from the chemical activation and pyrolysis of sodium carboxymethyl cellulose. Different characterization techniques and experimental adsorption isotherms at different temperatures were utilized to interpret the dye adsorption mechanism. Overall, the new adsorbent showed competitive performance for dye removal in aqueous solution.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
A. Garcia-Gonzalez, Rosa E. Zavala-Arce, P. Avila-Perez, Norma A. Rangel-Vazquez, J. J. Salazar-Rabago, J. L. Garcia-Rivas, B. Garcia-Gaitan
Summary: This study compared the adsorption of different synthetic dyes on chitosan cryogel beads and analyzed the impact of solution pH on adsorption capacity. The biosorbent was characterized by SEM, BET method and FTIR. Results showed that the adsorption process is mainly regulated by physisorption and amino groups participate in the adsorption process, with Blue 1 > Red 2 > Yellow 5 being the order of adsorption capacity.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Biochemistry & Molecular Biology
Hemant Mittal, Ali Al Alili, Pranay P. Morajkar, Saeed M. Alhassan
Summary: The study synthesized graphene oxide crosslinked nanocomposites hydrogels of chitosan and carboxymethyl cellulose as versatile adsorbents for both cationic and anionic dyes contaminated wastewater. The adsorption process was well explained using pseudo-second-order and Langmuir models, with excellent regeneration capacity demonstrated for continuous cycles of adsorption-desorption. The synthesized CS/CMC-NCH showed great potential for effective treatment of dye-contaminated wastewater.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Review
Polymer Science
Badr M. Thamer, Ali Aldalbahi, Meera A. Moydeen, Mostafizur Rahaman, Mohamed H. El-Newehy
Summary: Electrospun polymer nanofibers are effective adsorbents for the removal of water pollutants, especially for dye removal, due to their high efficiency, stability, and reusability. Surface modification can further enhance their adsorption efficiency and stability in aqueous media.
Article
Chemistry, Physical
Linda Hevira, Joshua O. Ighalo, Dewi Sondari
Summary: This review discusses the potential and advantages of using polysaccharides, specifically chitosan and its derivatives, as efficient adsorbents for removing dyes from industrial wastewater.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Environmental Sciences
Jiang Zhan, Heyu Sun, Li Chen, Xia Feng, Yiping Zhao
Summary: Chitosan in situ grown polyamidoamine (CTS-Gx PAMAM (x = 0, 1, 2, 3)) aerogels were synthesized using a simple freeze-drying method, crosslinked with glutaraldehyde. The aerogel structure provided abundant adsorption sites and facilitated mass transfer of pollutants. The adsorption kinetics and isotherm studies indicated that the removal of the two anionic dyes followed a monolayer chemisorption process. The main driving forces for the superior adsorption performance were identified as electrostatic interaction, hydrogen bonding, and van der Waals interactions, as confirmed by various analytical techniques.
ENVIRONMENTAL RESEARCH
(2023)
Article
Polymer Science
Kayee Chan, Kohki Morikawa, Nobuyuki Shibata, Anatoly Zinchenko
Summary: DNA-chitosan hydrogel exhibits efficient adsorption of heavy metal ions and dyes, as well as pharmaceuticals under certain conditions. The hydrogel's multitarget adsorption characteristics make it promising for environmental cleaning applications.
Article
Biochemistry & Molecular Biology
Mahmoud A. Abdelaziz, Medhat E. Owda, Ragab E. Abouzeid, Omaymah Alaysuy, ELsiddig Idriss Mohamed
Summary: Modified magnetite chitosan with silver nanoparticles was synthesized and tested for the removal of cationic and anionic dyes in aqueous solutions. The optimal pH for removing anionic dyes was found to be 4.0, while pH 8.0 was optimal for removing cationic dyes. The synthesized nanosorbents showed high adsorption capacity and regeneration capability for both dyes.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Biochemistry & Molecular Biology
Jinming Ma, Meng Zhang, Miaomiao Ji, Lexin Zhang, Zhihui Qin, Yaru Zhang, Lili Gao, Tifeng Jiao
Summary: A novel magnetic gel bead adsorbent was developed using graphene oxide modified Fe3O4, showing high adsorption capacity for various cationic dyes and excellent recyclability with over 90% removal rates after five recycles. This strategy provides a promising approach for preparing efficient and recyclable cationic dye adsorbents with large specific surface areas.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Applied
Nan Du, Li-Yuan Huang, Yan-Shu Xiong, Run Tian, Jiang-Yu Yin, Dan-Yu Cao, Dong-Bin Hu, Hai-Qin Lu, Wen Li, Kai Li
Summary: In this study, a quaternised chitosan-based aerogel (QCSA) was fabricated to effectively treat anionic dyes. QCSA exhibits superior adsorption properties, including high hydrophilicity, non-toxicity, excellent thermal stability, and sustainability. The adsorption capacities for Congo red, Sunset yellow, and Methyl orange were 1259.6, 550.2, and 607.5 mg/g, respectively. The spent QCSA also demonstrates excellent cyclic performance. The study confirms that double-layer chemisorption is the dominant process and electrostatic interactions, hydrogen bonding, and van der Waals forces contribute to the highly efficient adsorption of dye molecules. Therefore, QCSA is a promising eco-friendly and recyclable adsorbent for trapping anionic dyes from aquatic systems.
CARBOHYDRATE POLYMERS
(2023)
Article
Engineering, Environmental
Hamud A. Altaleb, Badr M. Thamer, Meera Moydeen Abdulhameed, Hany El-Hamshary, Sayed Z. Mohammady, Abdullah M. Al-Enizi
Summary: A novel nanoadsorbent SSAS/PAN NFs was prepared by blending terpolymers with polyacrylonitrile using electrospinning technique, showing high efficiency in removing crystal violet dye from aqueous solutions across a wide pH range, with significantly higher adsorption capacity compared to PAN NFs alone.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Engineering, Chemical
D. Flagiello, A. Erto, A. Lancia, Di Natale
Summary: Wet Oxidative Scrubbing (WOS) is a process that can simultaneously remove SO2, NOx, and other pollutants from exhaust gases. It is gaining attention for its high efficiency, compactness, and reduced chemical usage. However, the application of WOS requires proper treatment of washwater, which has been investigated in this work using a washwater treatment process called R-PCF. The experiments show that R-PCF is effective in reducing the concentration of chlorine species, making it a valuable technique for washwater cleaning in WOS processes.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Environmental Sciences
Hercules A. Pereira, Katia da Boit Martinello, Yasmin Vieira, Julia C. Diel, Matias S. Netto, Gabriel D. Reske, Ezequiel Lorenzett, Luis F. O. Silva, Thiago A. L. Burgo, Guilherme Luiz Dotto
Summary: The present study synthesized two new materials, MWCNT-OH-Mag and MWCNT-COOH-Mag, by functionalizing multi-walled carbon nanotubes (MWCNT) with magnetite (Fe3O4) using solution precipitation methodology. These materials were characterized using various techniques and showed effective impregnation and regular distribution of nanoparticles on the surface. Batch studies indicated that MWCNT-OH-Mag exhibited superior adsorption performance for 2,4-D and Atrazine pollutants, with optimal pH conditions of 2 and 6, respectively. The adsorption kinetics reached equilibrium within 30 minutes, and the Sips model accurately described the adsorption isotherms. The synthesized materials demonstrated high stability in aqueous solutions and showed promising potential for water purification through adsorptive separation.
Review
Environmental Sciences
Rajesh K. Srivastava, Nagaraj P. Shetti, Kakarla Raghava Reddy, Mallikarjuna N. Nadagouda, Michael Badawi, Adrian Bonilla-Petriciolet, Tejraj M. Aminabhavi
Summary: The review discusses the importance of proper management and disposal of biowastes generated from natural resources and anthropogenic activities. It highlights the potential of using these biomaterials as low-cost raw feedstock to produce bioenergy and value-added products. Various technologies for the transformation and valorization of biowastes are analyzed, along with their applications in water pollution, soil fertility, and green energy generation.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Chemistry, Physical
Mohamed Bouzidi, Lotfi Sellaoui, Mansour Mohamed, Dison S. P. Franco, Alessandro Erto, Michael Badawi
Summary: The paper presents experimental and theoretical research on the adsorption of paracetamol (PCM) and ibuprofen (IBP) on a new activated carbon derived from Erythrina speciosa tree pods. The adsorbent exhibits excellent porous properties with a BET surface area of 795.1 m2/g and an average pore volume of 0.422 cm3 g-1. The adsorption tests show that the maximum adsorption capacity of both IBP and PCM is achieved at pH = 3, where the adsorbate molecules are in their neutral form. The theoretical analysis suggests that both IBP and PCM are adsorbed through a multi-molecular mechanism on the surface of the adsorbent.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Environmental
Lotfi Sellaoui, Guilherme L. Dotto, Yasmin Vieira, Glaydson S. dos Reis, Marcos L. S. Oliveira, Luis F. O. Silva, Mohammad Rizwan Khan, Salim Manoharadas, Marcelo Godinho, Lucas A. Fantinel, Cesar Aguzzoli, Ronald K. S. Santos
Summary: In this study, the adsorptive properties of pesticides on pinus-based biochar were examined using conventional and statistical physics approaches. The results showed that pinus-based biochar is a highly adsorbent material capable of efficiently removing pesticides from water sources.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Raphael F. Pinheiro, Alejandro Grimm, Marcos L. S. Oliveira, Julien Vieillard, Luis F. O. Silva, Irineu A. S. De Brum, Mu. Naushad, Lotfi Sellaoui, Guilherme L. Dotto, Glaydson S. dos Reis
Summary: This study aimed to develop a sustainable and efficient powdered activated carbon (SP-AC) for the adsorption and recovery of rare earth elements (REEs) from synthetic solutions and real leachate from phosphogypsum. The SP-AC exhibited a highly negatively charged surface which efficiently attracted the positively charged REEs. The kinetic and thermodynamic data suggested favorable, spontaneous, and exothermic adsorption. Pore filling, ion exchange, and surface complexation were proposed as the main mechanisms.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Maroua Nessaibia, Houria Ghodbane, Ilhem Djaghout, Abdelhalim Fetimi, Slimane Merouani, Manawwer Alam, Marco Balsamo, Alessandro Erto, Yacine Benguerba
Summary: This study investigates the decomposition of Acid Orange 10 dye using the H2O2/IO4- reactive system and evaluates the impact of various factors on the process efficiency. It found that the concentrations of H2O2 and IO4- exert a nonmonotonic effect on the removal of AO10, and acidic conditions significantly promote the degradation efficiency. Moreover, an increase in salinity decreases the effectiveness of AO10 removal.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Ali Zerriouh, Amani Deghiche, Walid Bououden, Dario Cavallo, Fabrizio Rainone, Alessandro Erto, Nacerddine Haddaoui
Summary: This research explores the effect of tetraethyl orthosilicate (TEOS) on the interaction mechanism in the hybrid polyvinyl alcohol (PVA)/graphene oxide (GO) material. The addition of TEOS significantly reduces the crystallinity of PVA and improves the thermal stability of PVA/GO. Theoretical simulations suggest that the bonding interaction energies are enhanced by the addition of SiO2, and the compatibility between PVA and GO is increased with the presence of SiO2.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
F. G. Quintero-Alvarez, A. Soto-Castillo, D. I. Mendoza-Castillo, C. K. Rojas-Mayorga, L. Palomino-Asencio, E. Garcia-Hernander, I. A. Aguayo-Villarreal, A. Bonilla-Petriciolet
Summary: The adsorption equilibria of arsenic and fluoride on UiO-66 and ZIF-8 organometallic structures were analyzed. UiO-66 showed superior adsorption properties and achieved the best adsorption of both pollutants. This study demonstrates the promising potential of UiO-66 and ZIF-8 for developing cost-effective water treatment processes.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
T. M. Perez-Millan, D. I. Mendoza-Castillo, I. A. Aguayo-Villarreal, C. K. Rojas-Mayorga, F. Villanueva-Mejia, A. Bonilla-Petriciolet
Summary: This study investigates the adsorption of basic blue 3 and reactive blue 19 dyes using biomass wastes of sugarcane bagasse and coconut endocarp. The adsorbent-adsorbate interactions were analyzed using DFT calculations and Response Surface Models (RSM). Results showed that the optimal conditions for removing BB3 dye were 40 degrees C and pH 4, while RB19 dye adsorption had the best conditions at 40 degrees C and pH 6. RSM models satisfactorily correlated the experimental data with high R2 values and low modeling errors. DFT calculations revealed the specific interactions between the dye molecules and the natural polymers of the lignocellulosic materials.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
Ravi Moreno Araujo Pinheiro Lima, Glaydson Simoes dos Reis, Ulla Lassi, Eder Claudio Lima, Guilherme Luiz Dotto, Helinando Pequeno de Oliveira
Summary: In this study, activated biochar was prepared as the active electrode material for supercapacitors, and its capacitive performance was improved by doping with polypyrrole (PPy). Physicochemical characterization data showed that PPy doping affected the morphology, specific surface area, pore structure, and surface functionalities of the biochar. The biochar-PPy composite exhibited a lower surface area compared to pristine biochar.
C-JOURNAL OF CARBON RESEARCH
(2023)
Article
Environmental Sciences
Angelica F. M. Streit, Patricia Grassi, Fernanda C. Drumm, Luis F. O. Silva, Marcos L. S. Oliveira, Gabriela C. Collazzo, Marcelo Godinho, Daniele Perondi, Guilherme L. Dotto
Summary: In this study, carbonaceous materials were synthesized from floated sludge obtained from a poultry industry wastewater treatment plant. The materials were characterized and studied for methylene blue dye adsorption. The adsorption experiments evaluated the impacts of initial pH solution, adsorbent dosage, kinetics, equilibrium, and thermodynamics. The results showed that the addition of ZnCl2 + lime, followed by pyrolysis and acid leaching, significantly improved the properties of the materials, resulting in increased porosity and surface area. Optimal conditions for MB removal were found to be a natural pH of the solution (8.0) and an AC-II dosage of 0.75 g L-1. Elovich and Sips' models were found to best fit the experimental kinetic and equilibrium data, respectively. The adsorption process was determined to be spontaneous and endothermic based on thermodynamic parameters. The simulated effluent achieved a discoloration efficiency of 67.8%.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
Mariadhas Jarvin, Daniel Rani Rosaline, Thamizharasan Gopalakrishnan, Maniveldoss Beaula Ruby Kamalam, Edson Luiz Foletto, Guilherme Luiz Dotto, Savariroyan Stephen Rajkumar Inbanathan
Summary: In this work, TiO2-based nanocomposites containing PANI, PNA, and PIN were synthesized and used as photocatalysts and supercapacitors. The structural, morphological, and optical properties of the materials were investigated using various characterization techniques. The nanocomposites exhibited efficient photocatalytic properties for the degradation of malachite green dye, with TiO2/PNA showing the highest efficiency. TiO2/PNA also showed superior supercapacitor behavior due to its higher electrical conductivity and redox potential.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
Glaydson S. dos Reis, Carlos E. Schnorr, Guilherme L. Dotto, Julien Vieillard, Matias S. Netto, Luis F. O. Silva, Irineu A. S. De Brum, Mikael Thyrel, Eder C. Lima, Ulla Lassi
Summary: This study investigated the adsorption and recovery of cerium (Ce(III)), a rare earth element, from an aqueous solution using a sustainable hydrochar made from wood waste. The hydrochar contained various surface functional groups, which significantly influenced its adsorption capacity. The pH of the solution strongly affected the Ce(III) removal, with the highest removal efficiency achieved at pH 6.0. The hydrochar exhibited high efficiency in Ce(III) adsorption, with a maximum adsorption capacity of 327.9 mg g(-1) at 298 K. The adsorption kinetics followed the general order model, while the equilibrium process fit the Liu isotherm model. The Ce(III) adsorption mechanism on the hydrochar involved electrostatic interactions and chelation between surface functional groups and Ce(III). The hydrochar also demonstrated excellent regeneration capacity using sulfuric acid as an eluent. This research presents a sustainable approach for developing an efficient adsorbent for Ce(III) removal with excellent physicochemical properties.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
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
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)
