Article
Chemistry, Physical
Oualid Alioui, Widad Sobhi, Matteo Tiecco, Inas M. Alnashef, Ayoub Attoui, Amel Boudechicha, Krishna Kumar Yadav, Ahmed M. Fallatah, Noureddine Elboughdiri, Byong-Hun Jeon, Yacine Benguerba
Summary: Natural Deep Eutectic Solvents (NADESs) are a novel class of environmentally friendly liquids that can replace traditional organic solvents in industrial applications. This study aimed to determine the thermodynamic properties of eight NADESs and their solubility towards curcumin. The findings revealed the critical structural features of NADESs in H-bonding and curcumin solubilization capabilities.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Tomasz Jelinski, Piotr Cysewski
Summary: Solubility of active pharmaceutical ingredients is crucial for drug processing and formulation. This study investigates the solubility of caffeine in environmentally friendly natural deep eutectic solvents. Optimal ratios of solvents were determined to maximize caffeine solubility at room temperature. Moreover, a method for intermolecular interactions assessment was proposed to accurately calculate solubility values. Results showed a surprising linear trend between fitting parameters and water-ccNADES composition.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Chemistry, Physical
Yanrong Liu, Zhengxing Dai, Zhibo Zhang, Shaojuan Zeng, Fangfang Li, Xiangping Zhang, Yi Nie, Lei Zhang, Suojiang Zhang, Xiaoyan Ji
Summary: This study comprehensively collected and summarized the solubilities of CO2 in physical- and chemical-based ILs/DESs, as well as the COSMO-RS models predicting these properties. Chemical-based ILs/DESs were found to be more effective for CO2 capture, especially those with functionalized cations and anions, and superbase DESs.
GREEN ENERGY & ENVIRONMENT
(2021)
Review
Chemistry, Multidisciplinary
Sahar Foorginezhad, Gangqiang Yu, Xiaoyan Ji
Summary: CO2 capture is crucial for reducing emissions and purifying gases. Using liquid green absorbents, such as ionic liquids (IL) and deep eutectic solvents (DES), has been proposed as an effective option. This research reviewed the recent progress in ILs/DESs for CO2 capture and predicted their properties using COSMO-RS, providing insight for developing IL/DES-based technologies. The top 10 ILs/DESs were also listed based on specific criteria.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Mood Mohan, Omar Demerdash, Blake A. A. Simmons, Jeremy C. C. Smith, Michelle K. K. Kidder, Seema Singh
Summary: Carbon dioxide emissions from fossil fuel combustion contribute significantly to global warming and climate change. Deep eutectic solvents show potential for carbon capture, and this study combines the COSMO-RS model with machine learning techniques to predict CO2 solubility in different DESs. The results demonstrate that the machine learning model has high accuracy and can be a useful tool for DES design and selection for CO2 capture and utilization.
Article
Chemistry, Physical
Manzar Ishaq, Mazhar Amjad Gilani, Muhammad Roil Bilad, Ahmad Faizan, Arsalan Ahmad Raja, Zobila Muhammad Afzal, Asim Laeeq Khan
Summary: Amine based deep eutectic solvents (DES) are used for membrane incorporation for CO2 capture, demonstrating high CO2 selectivity and efficient CO2 capture. Compared to ionic liquids based membranes, DES shows lower viscosity and higher CO2 solubility, making them a suitable alternative to conventional ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Energy & Fuels
Yu Chen, Chong Liu, Jingru Han, Jing Wang, Di Zhao, Ziyang Zhang, Zheng Li, Mingshuai Yang, Qing Zhang, Yuting Guo, Yixuan Zhang
Summary: By using cheap and green deep eutectic solvents (DESs) to dissolve the cathode of spent lithium-ion batteries (LIBs) and employing magnetic adsorbents for pollutant removal, a coupled system with high sustainability and low cost has been achieved. This work provides a novel and efficient strategy for achieving spent LIB recycling and subsequent pollutant removal.
Article
Engineering, Chemical
Safique Anwer, Ismail I. I. Alkhatib, Hassan A. Salih, Lourdes F. Vega, Inas Alnashef
Summary: This study investigates the effect of water on novel amine-based deep eutectic solvents (DES) for CO2 capture. Experimental results show that water reduces the viscosity of the solvents, affects CO2 solubility and heat of absorption, and optimal water content is identified for best performance. Molecular models are developed to predict the solvents' properties at various conditions.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Chemistry, Physical
Shahla Imteyaz, Pravin P. Ingole
Summary: Deep eutectic solvents (DESS) have emerged as green medium solvents for CO2 capture due to their high absorption capacity. This minireview compares Choline Chloride based-DESS with commonly used hydrogen bond donor molecules to understand their fundamental properties and CO2 solubility. The review aims to demonstrate parameters for synthesizing efficient DESS with low viscosity and improve CO2 absorption capacity.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Applied
Sile He, Kyung Ho Row, Weiyang Tang
Summary: Essential oils, as complex mixtures of volatile compounds, play a crucial role in improving product quality in various industries. This study proposes an in situ isolation technique using deep eutectic solvents (DESs) for the removal of impurities in essential oils. The deterpenation performance was predicted using COSMO-RS and DFT methods, and important characteristics of relevant compounds were obtained. Tetrabutylammonium chloride (TBAC) was chosen to extract hydroxy-terpenoids based on theoretical analysis and experimental results, and a re-extraction procedure yielded TBAC and terpenoids with a recovery rate of 81.8-84.4%.
Article
Chemistry, Physical
Usman Saeed, Asim Laeeq Khan, Mazhar Amjad Gilani, Muhammad Roil Bilad, Asad Ullah Khan
Summary: This study focused on utilizing deep eutectic solvents (DESs) impregnated into PVDF membranes for the separation of CO2 from CH4. The DES-SLMs showed high CO2 permeability and selectivity, indicating potential for new pathways in CO2 capture using DESs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Ahmad Alhadid, Javid Safarov, Liudmila Mokrushina, Karsten Mueller, Mirjana Minceva
Summary: This study evaluates the potential of nonionic deep eutectic solvents (DES) containing phenolic alcohols as solvents for carbon dioxide (CO2) capture. The results show that these solvents have higher CO2 solubility compared to ionic DES and ionic liquids.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Kun Xin, Fausto Gallucci, Martin van Sint Annaland
Summary: Hydrophobic deep eutectic solvents (DESs) were developed for precombustion CO2 capture, with reliable CO2 solubilities estimated using a screening model. Promising DESs were identified and characterized, demonstrating comparable CO2 solubility and viscosity to conventional solvents.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Juan Wang, Yangyang Guo, Fengmao Liu, Xianzhao Zhang, Wenzhuo Wang, Qingrong Peng
Summary: The solubility of 9 water-insoluble pesticide active ingredients (PAIs) in 133 deep eutectic solvents (DESs) was predicted using a COSMO-RS model based on hydrogen bond acceptors and hydrogen bond donors. Thirteen DESs with superior solubility were screened out and verified through experiments. The study also found that some PAIs can be mutually dissolvable with specific DESs. The research suggests that DESs can be a potential alternative to toxic organic solvents in pesticide formulations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Iman Salahshoori, Alireza Baghban, Amirhosein Yazdanbakhsh
Summary: This study presents an evolving hybrid model that combines Quantitative Structure-Property Relationship and Gaussian Process Regression to accurately predict CO2 solubility in deep eutectic solvents (DESs). The model captures complex interactions between CO2 and DES components under varying thermodynamic conditions, providing valuable insights for designing and optimizing solvent systems in carbon capture technologies.
Review
Chemistry, Physical
Oualid Alioui, Michael Badawi, Alessandro Erto, Mohammed A. Amin, Vineet Tirth, Byong-Hun Jeon, Saiful Islam, Marco Balsamo, Mirella Virginie, Barbara Ernst, Yacine Benguerba
Summary: Density Functional Theory (DFT) simulations play a significant role in gaining insights into the Dry Reforming of Methane (DRM) process and designing appropriate catalytic systems.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING
(2023)
Article
Environmental Sciences
Imane Akkari, Zahra Graba, Nacer Bezzi, Mohamed Mehdi Kaci, Farid Ait Merzeg, Nadia Bait, Azedine Ferhati, Guilherme L. Dotto, Yacine Benguerba
Summary: This article investigates the adsorption of Basic Red 46 dye using activated carbon generated from cactus fruit peels. The adsorbent showed a good surface for pollutant uptake and achieved a maximum adsorption capacity of 806.38 mg g(-1). The Freundlich model best represented the equilibrium data, while the pseudo-second-order kinetic model described the adsorption kinetics. Thermodynamic studies indicated that the adsorption process was spontaneous and endothermic. The activated carbon was found to be regenerable up to four times, making it suitable for treating textile wastewaters.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Review
Polymer Science
Abir Boublia, Seif El Islam Lebouachera, Nacerddine Haddaoui, Zahir Guezzout, Mohammed Abdelfetah Ghriga, Mahdi Hasanzadeh, Yacine Benguerba, Nadjib Drouiche
Summary: This paper introduces the application of response surface methodology (RSM) in optimizing material characteristics, including composites, blends, and polymer membranes. The theoretical foundations and practical applications of RSM are explained in detail, and comparisons are made with other optimization techniques like artificial neural networks. This review should be beneficial for those involved in polymer RSM and optimization.
Article
Chemistry, Physical
Oualid Alioui, Saber Gueddida, Yacine Benguerba, Sebastien Lebegue, Michael Badawi
Summary: The structural, electronic and magnetic properties of Nip@a-Al2O3(0001) systems with different cluster sizes were studied using density functional theory. The interactions between nickel clusters and the a-Al2O3(0001) surface were investigated through grafting energies, Bader charges and DOS analysis. The adsorption performances of these materials towards CH4, CO2, CO, H2 gases were evaluated, revealing promising prospects for the purification of methane and storage/utilization of CO2.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Abdenacer Mouffok, Djedjiga Bellouche, Ines Debbous, Amira Anane, Yousra Khoualdia, Abir Boublia, Ahmad S. Darwish, Tarek Lemaoui, Yacine Benguerba
Summary: This study used the COSMO-RS model to select promising deep eutectic solvents (DESs) for investigating the antibacterial properties of Allium sativum L. (garlic) extract. The chosen DESs containing choline chloride (ChCl) displayed outstanding activity against various microbial strains, with a synergistic effect against certain bacteria. These findings confirm the potent antibacterial properties of garlic extract and highlight the potential of DESs as sustainable alternatives to combat antibiotic resistance.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Cherifa Boulechfar, Hana Ferkous, Amel Delimi, Malika Berredjem, Abdesalem Kahlouche, Anis Madaci, Souad Djellali, Sihem Boufas, Amel Djedouani, Abdelhamid Errachid, Azmat Ali Khan, Abir Boublia, Tarek Lemaoui, Yacine Benguerba
Summary: In this study, the synthesis, characterization, and anti-corrosion performance of 2-furaldehyde semi-carbazone Schiff base (FSC) complexes of cobalt (II), zinc (II), and manganese (II) on XC38 carbon steel immersed in 1 M HCl solution were investigated. Experimental investigations and quantum chemical simulation approaches were used. The results showed that these compounds are powerful inhibitors with significant adsorption on the steel surface, providing considerable inhibition. SEM analysis revealed that FSC and its complexes formed a barrier between the inhibitors and the vacant d-orbital of iron on the XC38 carbon steel surface.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ahmad S. Darwish, Tarek Lemaoui, Jawaher AlYammahi, Hanifa Taher, Yacine Benguerba, Fawzi Banat, Inas M. AlNashef
Summary: In this study, the molecular insights and potential of hydrophobic deep eutectic solvents (HPDESs) as solvents for furfural extraction were investigated. The top 5 HPDES constituents, including 3-5-di-tertbutylcatechol, 1-naphthol, p-hydroxybiphenyl, phenol, and thymol, were identified as ideal solvents for furfural extraction. The performance of the top 10 binary HPDESs, composed of the top 5 constituents, was evaluated and found to achieve comparable results to industry benchmarks, while avoiding their high volatility.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Ouahiba Moumeni, Mouna Mehri, Rachida Kerkour, Abir Boublia, Fouad Mihoub, Khallil Rebai, Azmat Ali Khan, Alessandro Erto, Ahmad S. Darwish, Tarek Lemaoui, Nadjib Chafai, Yacine Benguerba
Summary: This study evaluated the potential of two specific alpha-aminophosphonate molecules as anticorrosion agents for XC48 carbon steel under acidic conditions. The results showed high inhibition efficiency for both molecules, with AMP1 and AMP2 having inhibition efficiencies of 83.34% and 63.82% for EIS and 82.70% and 74.57% for PDP, respectively. The study also demonstrated the influence of temperature on inhibition efficiency and revealed the formation of chemisorption coating inhibiting acid attack.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Environmental Sciences
Maroua Nessaibia, Houria Ghodbane, Hana Ferkous, Slimane Merouani, Manawwer Alam, Marco Balsamo, Yacine Benguerba, Alessandro Erto
Summary: The photoactivated periodate (UV/IO4-) process was used to degrade acid orange 10 (AO10) dye. Periodate ions produce reactive radicals that accelerate the degradation. Increasing initial periodate concentration enhances dye removal rate, but concentrations over 3 mM slow down the degradation. On the other hand, increasing initial dye concentrations reduces the degradation performance. pH is critical for AO10 breakdown. Salts slow down dye degradation, while UV/IO4- is more efficient in distilled water. Surfactants and sucrose affect the dye's decomposition rate. Tertbutanol does not affect dye breakdown, indicating a non-(OH)-O-center dot pathway. The UV/IO4- system eliminates 56.5% and 60.5% of initial COD after 60 and 120 min, suggesting its effectiveness for treating effluents with textile dyes.
Article
Chemistry, Multidisciplinary
Tarek Lemaoui, Abir Boublia, Soumaya Lemaoui, Ahmad S. Darwish, Barbara Ernst, Manawwer Alam, Yacine Benguerba, Fawzi Banat, Inas M. AlNashef
Summary: A machine learning approach was used to predict the solubility of CO2 in DESs and screen 1320 DESs for their development as more sustainable solvents for carbon capture.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Abir Boublia, Tarek Lemaoui, Ghaiath Almustafa, Ahmad S. Darwish, Yacine Benguerba, Fawzi Banat, Inas M. AlNashef
Summary: A new framework for estimating the critical properties and acentric factor of ternary DESs based on their molecular structures is presented in this work. The framework was applied to a data set of 87 ternary DESs and showed excellent agreement between experimental and calculated data.
Article
Chemistry, Physical
Tarek Lemaoui, Ahmad S. Darwish, Ghaiath Almustafa, Abir Boublia, P. R. Sarika, Nabil Abdel Jabbar, Taleb Ibrahim, Paul Nancarrow, Krishna Kumar Yadav, Ahmed M. Fallatah, Mohamed Abbas, Jari S. Algethami, Yacine Benguerba, Byong-Hun Jeon, Fawzi Banat, Inas M. AlNashef
Summary: Interest in green neoteric solvents, such as ionic liquids (ILs) and deep eutectic solvents (DESs), has grown due to their highly tunable properties, particularly in energy and heat storage applications. However, the practically infinite chemical space of these solvents makes it difficult to establish universal laws regarding their feasibility. In this study, molecular modeling and machine learning were combined to develop a tool that can map the thermal conductivity space of ILs and DESs, allowing for their practical industrial use as green solvents. Artificial neural networks (ANNs) demonstrated fast and accurate predictions of the thermal conductivity space, with excellent experimental validation.
ENERGY STORAGE MATERIALS
(2023)
Article
Microbiology
Abdelhalim Khenchouche, Mounir M. Salem-Bekhit, Ahd A. Mansour, Mohammad N. Alomary, Xiaohui Wang, Hayat Ali Alzahrani, Ibrahim M. Al Hosiny, Ehab I. Taha, Gamal A. Shazly, Yacine Benguerba, Karim Houali
Summary: The study aimed to investigate the efficacy of anti-LMP1 antibodies in treating EBV-positive nasopharyngeal and stomach cancers. It was found that the antibodies prevented tumor growth in animal models and resulted in tumor regression for at least three months. The antibodies killed EBV-positive cancer cells and reduced NF-κB expression. The findings suggest that LMP1 antibody immunotherapy could be a potential treatment for these types of cancers.
Article
Materials Science, Multidisciplinary
Tahar Aouissi, Touffik Baouz, Abdelhak Hellati, Ali Zerriouh, Mohamed Tahar Benaniba, Djaafar Benachour, Mudassir Hasan, Yacine Benguerba
Summary: This study investigated the impact of incorporating SEBS-g-MAH on the properties of PLA-PS blends. The results showed that SEBS-g-MAH improved the thermal stability, reduced the crystallinity, and increased the elongation at break of the blends. In addition, SEBS-g-MAH promoted the distribution of the PS phase in the PLA matrix and enhanced the compatibility between PLA and PS.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Pharmacology & Pharmacy
Fatima Noor, Asif Mahmood, Nadiah Zafar, Rai Muhammad Sarfraz, Umaira Rehman, Hira Ijaz, Zahid Hussain, Inas A. Ahmed, Mohammad Tarique Imam, Waleed Al Abdulmonem, Krishna Kumar Yadav, Yacine Benguerba
Summary: This study successfully created an intelligent pH-responsive system using natural black seed extract and beta-cyclodextrin as polymers for the controlled release of perindopril erbumine. The system demonstrated thermal stability, sustained release pattern, and high swelling and drug release in alkaline pH. Oral toxicity studies in rabbits confirmed the non-toxicity of the system.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2023)
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)