Article
Chemistry, Physical
Maksym Fizer, Michael Filep, Oksana Fizer, Ol'ga Fricova, Ruslan Mariychuk
Summary: A new cetylpyridinium picrate ionic liquid was synthesized and characterized using various spectroscopic techniques, revealing properties such as phase transition from solid to liquid, interionic charge-transfer interactions, and molecular structures.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Polymer Science
Md. Farid Ahmed, Malik Abdul Rub, Md. Tuhinur R. Joy, Mohammad Robel Molla, Naved Azum, Md. Anamul Hoque
Summary: In this study, the interactions between PVP polymer and CPC surfactant were investigated using conductivity measurement technique at various temperatures and fixed concentrations of NaCl and Na2SO4. The results showed three critical micelle concentrations (CMC) for the CPC + PVP mixture, with CMC1 values higher in water than in the presence of salts. The temperature and additives affected the counterion binding values.
Article
Materials Science, Multidisciplinary
M. Pinon-Espitia, D. Lardizabal-Gutierrez, M. L. Camacho-Rios, G. Herrera-Perez, A. Duarte-Moller, M. T. Ochoa-Lara
Summary: This research investigates the relationship between oxygen vacancies and charge transfer effects in CuO NFs synthesized using the electrospinning method. Results show that the calcination temperature of 700 degrees C leads to the formation of tenorite structure with monoclinic phase. XPS analysis confirms the presence of oxygen vacancies and adsorbed oxygen in the synthesized CuO NFs. Additionally, the CuO NFs enriched with 3.0% Mn exhibit the presence of Mn4+ and Mn3+.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Siyi Luo, Zhen Xu, Fei Zhong, Hui Li, Lidong Chen
Summary: This review article revisits the fundamental principles and characterization methods of charge transfer mechanisms in molecular doping of organic semiconductors. It highlights the key points for the formation of integer charge transfer (ICT) and charge transfer complex (CTC) from both molecular structure and process engineering aspects. The strategies to improve the proportion of ICT are discussed, and the challenges and perspectives for future developments in molecular doping of polymer semiconductors are provided.
CHINESE CHEMICAL LETTERS
(2024)
Article
Chemistry, Physical
Gururaj Kudur Jayaprakash, B. E. Kumara Swamy, Shashanka Rajendrachari, S. C. Sharma, Roberto Flores-Moreno
Summary: Cationic surfactants increase the number of surface active electron transfer (ET) sites on the carbon paste electrode (CPE) surface. A dual descriptor approach is proposed to locate the redox-active sites of different surfactants in a single plot, avoiding the need to separately plot oxidation and reduction sites. Results indicate that cetylpyridinium significantly increases the maximum number of ET sites on the CPE surface compared to other surfactants.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Fazle Elahi, Shamim Mahbub, Tajmul Hasan, Kahkashan Anjum, Akhtar Atiya, Shahed Rana, Md. Anamul Hoque, Mahbub Kabir
Summary: In this study, the development of single and mixed micelles of anionic surfactant (sodium dodecyl sulfate, SDS) and cationic surfactant (cetylpyridinium chloride, CPC) in propranolol hydrochloride (PPH) drug medium was investigated. The critical micelle concentration (CMC) and degree of ionization (g) were determined from conductivity measurements. The study found that a single CMC was achieved for both pure and mixed surfactant micellization. The CMC and g values were influenced by drug concentrations, mole fractions of surfactant mixture, and temperature. The micelle formation was delayed by PPH drug, and the CMC values decreased with increasing temperature. The interactions between the surfactants were found to be synergistic, and hydrophobic interactions were the main type of interaction. The study also revealed the formation of stable mixed micelles and measured various parameters related to the micellar system. The knowledge gained from this analysis could be utilized to improve pharmaceutical formulations and drug delivery carriers.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Fang Wang, Jiachen Song, Tingting Wang, Chunfang Du, Yiguo Su
Summary: This study presents a solid-state method to synthesize homologous Ta-doped AgNbO3 for the reduction of p-nitrophenol. The research shows that during the reduction of p-NP, some Ag+ ions in the solid solutions are converted into metallic silver, forming a heterostructure. By doping, the interfacial charge transfer processes can be regulated, leading to an increased turnover frequency of AgTaO3 for p-NP reduction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Organic
Tianwen Chen, Liyuan Wang, Shayu Li, Lichun Dong, Luxi Tan
Summary: In this study, a novel N-substituted diketopyrrolopyrrole (DPP) derivative, Ph-DPP, was synthesized, and it exhibited interaction with Lewis alkaline anions, such as F-. Both the typical electron-transfer-dominated anion-π interaction product, Ph-DPP-, and an unexpected isomer product, i-Ph-DPP, were observed. The formation mechanism of these products was investigated using density functional theory calculations, which suggested that a deprotonation initiation route is favored, providing valuable insight into the debated role of F(-) in non-covalent intermolecular interactions.
Article
Chemistry, Physical
Madeleine A. Ehweiner, Fabian Wiedemaier, Bassam Lajin, Joerg A. Schachner, Ferdinand Belaj, Walter Goessler, Nadia C. Moesch-Zanetti
Summary: Two molybdenum(VI) complexes act as catalysts for the reduction of (per)chlorate, with the pyrimidine-2-thiolate system showing higher efficiency. The reduction of (per)chlorate to chloride is facilitated by the catalysts, with the initial oxygen atom transfer from [MoO2L2] to PPh3 being the rate-determining step.
Article
Physics, Multidisciplinary
Zhesheng Chen, Heqi Xiong, Hao Zhang, Chaofeng Gao, Yingchun Cheng, Evangelos Papalazarou, Luca Perfetti, Marino Marsi, Jean-Pascal Rueff
Summary: By utilizing hard-x-ray photoemission spectroscopy, we demonstrated the electronic state-dependent charge delocalization time in germanium selenide semiconductor. The delocalization time of electrons in high energy electronic state was found to be approximately 470 as, three times longer than that in the lower energy electronic state.
COMMUNICATIONS PHYSICS
(2021)
Article
Chemistry, Physical
P. Buvaneshwari, T. Mathavan, S. Selvasekarapandian, M. Vengadesh Krishna, R. Meera Naachiyar
Summary: The present study focused on the preparation of gellan gum-based magnesium ion conducting solid biopolymer electrolytes and their characterization. The results showed that the polymer electrolyte with 0.5 wt % Mg(ClO4)2 and 1.0-g gellan gum exhibited the highest ionic conductivity at room temperature, and the high conducting polymer electrolyte showed good electrochemical stability.
Article
Polymer Science
Qiang He, Teck Lip Dexter Tam, Tingting Lin, Sheau Wei Chien, Ming Lin, Hong Meng, Wei Huang, Jianwei Xu
Summary: The synthesis and characterization of a new pi-extended poly(benzimidazoanthradiisoquinolinedione) (BAL) and its application in thin film electronic devices are reported in this paper. The polymeric material is fully soluble and can form good quality thin films, and doping improves its electrical air-stability, making it a promising candidate for various applications.
Article
Chemistry, Physical
Chaima Daghar, Noureddine Issaoui, Houda Marouani, Thierry Roisnel, Omar Al-Dossary
Summary: A new organic inorganic hybrid compound has been successfully synthesized and characterized using spectroscopic and X-ray studies. The crystal structure, intermolecular interactions, and electronic properties of the compound were investigated, showing promising antimicrobial activity against four bacteria.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Zeng Chen, Chengliang He, Peng Ran, Xu Chen, Yao Zhang, Chi Zhang, Runchen Lai, Yang (Michael) Yang, Hongzheng Chen, Haiming Zhu
Summary: This study investigates the photoinduced charge generation process in nonfullerene acceptor (NFA) based organic solar cells (OSCs). The results show that there is dominant ultrafast and lossless Forster resonance energy transfer (FRET) from photoexcited polymer donors to Y6, followed by reverse hole transfer (HT). This two-step process facilitates spectral uniform photocurrent generation and lowers the non-radiative recombination energy loss.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Kaia. R. R. Parenti, Rafi Chesler, Guiying He, Pritam Bhattacharyya, Beibei Xiao, Huaxi Huang, Daniel Malinowski, Jocelyn Zhang, Xiaodong Yin, Alok Shukla, Sumit Mazumdar, Matthew. Y. Y. Sfeir, Luis. M. M. Campos
Summary: Quantum interference is crucial in organic molecular electronics and can be predicted using graphical models. In this study, we investigated its application in intramolecular singlet-fission compounds and found that destructive interference leads to slower triplet pair formation.
Article
Chemistry, Multidisciplinary
Vitaliy E. Diyuk, Anna V. Vakaliuk, Galyna G. Tsapyuk, Andrii Yatsymyrskyi, Ruslan Mariychuk, Olga Yu Boldyrieva, Vladyslav V. Lisnyak
Summary: The catalytic decomposition of hydrogen peroxide using different nanoporous activated carbons (NACs) was studied. NAC catalysts produced from a macroporous vinyl pyridine resin showed the highest activity and can potentially be used in water treatment processes. The catalytic activity of NACs depends on the concentration of surface oxygen-containing groups. Oxidizing NACs with nitric acid solutions leads to a decrease in catalytic activity, but thermal treatment in argon can restore the activity.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2023)
Article
Chemistry, Multidisciplinary
Ruslan Mariychuk, Jozef Fejer, Rostyslav P. Linnik, Liudmyla M. Grishchenko, Vladyslav V. Lisnyak
Summary: Inspired by conventional ideas, the researchers successfully synthesized irregularly shaped gold nanoparticles (AuNPs) through green phytosynthesis using Juniperus communis L. extract as a bio-reductant. The characterized AuNPs showed blue-to-green photoluminescence and a broad plasmon signal, indicating contributions from AuNPs of different sizes and shapes. The phytosynthesized AuNPs are promising candidates for applications in biomedicine and morphology-dependent surface plasmon resonance sensors. This approach has the advantage of large-scale synthesis without the need for special conditions.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2023)
Article
Plant Sciences
Olesia Havryliuk, Vira Hovorukha, Iryna Bida, Galyna Gladka, Artem Tymoshenko, Semen Kyrylov, Ruslan Mariychuk, Oleksandr Tashyrev
Summary: The weed Solidago canadensis L. poses a global threat to the environment as it spreads uncontrollably on roadsides, in forests, fields, meadows, and farmland. Goldenrod emits toxic substances that suppress other plants and quickly conquer large areas. However, many scientists consider goldenrod as a valuable source of biologically active substances. In this study, Solidago plants were used as a substrate for methane gas production and copper detoxification.
Article
Chemistry, Multidisciplinary
Nour El Houda Slama, Ghazza Masmoudi, Maksym Fizer, Ruslan Mariychuk, Hatem Dhaouadi
Summary: In this study, the degradation of Dark Blue reactive azo dye using Fenton was investigated. Instant color measurement was used to monitor the degradation process. Experimental design methodology was employed to validate the results and optimize the Fenton experiments. The results showed that up to 97% degradation of the dye was achieved using Fenton processes.
Article
Chemistry, Multidisciplinary
Anton Kozma, Nelia Golub, Yevhenii Golub, Vasyl Sidey, Andrii Solomon, Alona Kuznietsova, Yaroslava Herneshii
Summary: Copper (II) orthophosphate trihydrate Cu3(PO4)2 center dot 3H2O was synthesized by exchange chemical reactions in aqueous solutions. Various techniques including AAS, IRS, DTA, and XRD were used to analyze the final product. The experimental heat capacity and thermodynamic properties of Cu3(PO4)2 center dot 3H2O were determined in the temperature range 198-402 K. The obtained values provide valuable information about the compound's behavior at extreme temperatures.
Article
Chemistry, Physical
Yuliya Zhukova, Yaroslav Studenyak, Ruslan Mariychuk, Denys Snigur
Summary: In this study, 4-hydroxystyryl dyes were synthesized and characterized using NMR, IR, and Raman spectroscopy. The solvatochromic and thermochromic properties of these dyes in different solvents were observed and studied using UV-Vis spectrophotometry and tristimulus colorimetry. The results showed that the dyes exhibited opposite thermochromic effects with temperature changes.
JOURNAL OF SOLUTION CHEMISTRY
(2023)
Article
Green & Sustainable Science & Technology
Olesia Havryliuk, Vira Hovorukha, Galyna Gladka, Artem Tymoshenko, Semen Kyrylov, Oleksandra Shabliy, Iryna Bida, Ruslan Mariychuk, Oleksandr Tashyrev
Summary: Plants of the Ambrosia genus are invasive and cause ecological problems, and using them as feedstock for biogas production can fulfill energy needs and preserve the ecosystem. A diversified microbial community was used to degrade Ambrosia artemisiifolia L. biomass and produce methane. The effectiveness of combining anaerobic degradation of plant biomass and detoxification of sewage was shown.
Article
Quantum Science & Technology
T. O. Malakhovska, A. I. Pogodin, M. J. Filep, M. M. Pop, Ya. I. Studenyak, K. M. Nemesh, R. Mariychuk, V. V. Vakulchak, V. Komanicky, S. Vorobiov
Summary: This work presents a simple and environmentally friendly method of synthesizing chitosan and Ag nanocomposites. The structure of the obtained organic matrix was determined using FTIR, which revealed the formation of chitosan-chitin copolymer. Nanocomposite films with varying silver content were prepared and characterized by SEM and EDS, showing uniform distribution of silver nanoparticles. Diffuse reflectance spectroscopy was used to study the optical properties, revealing maximum shifts in the spectra with increasing Ag0 concentration. The optical transition energies were estimated using the Kubelka-Munk function combined with the Tauc method.
SEMICONDUCTOR PHYSICS QUANTUM ELECTRONICS & OPTOELECTRONICS
(2023)
Article
Environmental Studies
Lyudmyla Symochko, Olena Demyanyuk, Vitaliy Symochko, Daniela Grulova, Jozef Fejer, Ruslan Mariychuk
Summary: Terrestrial ecosystems are important for the formation and spread of antibiotic-resistant bacteria. Comprehensive studies have been conducted on soil microbial communities, their structure, integrity, and level of antibiotic resistance in different ecosystems. The results showed that there is a high level of antibiotic resistance in the studied ecosystems, with some species showing resistance exceeding 70%. The soil microbiome of primeval forests had a low content of antibiotic-resistant bacteria, while the soil of agroecosystems of medicinal plants showed a higher level of resistance. Contamination of agroecosystems by enrofloxacin resulted in the highest number of antibiotic-resistant bacteria. Proper management of the soil microbiome and avoiding soil contamination with antibiotics are necessary to reduce the risk of antibiotic resistance for humans.
Article
Chemistry, Physical
Halyna Yankovych, Gergo Bodnar, Michael S. Elsaesser, Maksym Fizer, Liudmyla Storozhuk, Hristo Kolev, Inna Melnyk, Miroslava Vaclavikova
Summary: The research focuses on the synthesis of composites of titania and activated carbon using ultrasound-assisted sol-gel method, aiming at efficient photocatalytic removal of 4-halogenophenols. The analytical techniques used in the study showed the potential photocatalytic properties of the synthesized materials based on the availability of titania polymorphs and the high surface area of activated carbon. The composites exhibited high removal efficiency of up to 99.9% and rapid degradation rate, attributed to the additional elimination forces provided by activated carbon. XPS studies also indicated the potential of the materials for cyclic usage. DFT modelling revealed the interaction between 4-chlorophenol and the synthesized materials during photocatalysis. The study suggests the potential application of the materials in chemical pollution treatment.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Quantum Science & Technology
V. Bartosova, R. Smolkova, L. M. Grishchenko, R. P. Linnik, V. V. Lisnyak, R. Mariychuk
Summary: A facile and environmentally friendly method was presented to synthesize gold nanoparticles (Au NPs) with infrared response. The structure and morphology of the Au NPs were investigated by transmission electron microscopy, which revealed diverse shapes such as spheres, triangles, and hexagons. The optical properties of the Au nanocolloids were studied by UV-visible absorption spectroscopy, indicating the presence of localized surface plasmon resonance (LSPR) peaks at 500...540 nm for small Au NPs and a redshift of the LSPR peak to the near-infrared region with increasing HAuCl4 concentration.
SEMICONDUCTOR PHYSICS QUANTUM ELECTRONICS & OPTOELECTRONICS
(2023)
Proceedings Paper
Nanoscience & Nanotechnology
V. E. Diyuk, L. M. Grishchenko, A. V. Vakaliuk, G. G. Tsapyuk, O. V. Mischanchuk, O. Yu. Boldyrieva, R. Mariychuk, V. V. Lisnyak
Summary: Nanoporous activated carbons (NACs) and activated carbon fibers (ACFs) have a high adsorption capacity for bromine due to their developed microporosity, while carbon black (CB) and multiwalled carbon nanotubes (MWCNTs) exhibit higher surface reactivity. The diffusion rate of bromine in the carbon porous structure determines the speed and completeness of the bromination process. Amination of brominated CMs can partially replace the bromine with amino groups. ACFs treated with bromine plasma have a high adsorption capacity for bromine, which can be converted into thermally stable acid SO3H groups. On these acid catalysts, 2-propanol can be converted to propene with 100% conversion at temperatures of 190-205 degrees Celsius.
NANOMATERIALS AND NANOCOMPOSITES, NANOSTRUCTURE SURFACES, AND THEIR APPLICATIONS, NANO2021
(2023)
Article
Chemistry, Multidisciplinary
Olena M. Zhukovetska, Olena M. Guzenko, Ruslan T. Mariychuk, Denys Snigur
Summary: The formation of germanium (IV) complexes with alkyl and phenyl derivatives of 6,7-dihydroxybenzopyrylium was studied. The stoichiometry of the complexes was determined, and the mechanism of complex formation was proposed based on the data set. It was found that the introduction of phenyl substituents increased the stability and molar absorptivity of the complexes. Additionally, a technique for determining germanium (IV) was developed.
JOURNAL OF CHEMISTRY AND TECHNOLOGIES
(2023)
Article
Chemistry, Physical
Oksana Fizer, Viera Dujnic, Vasyl Sidey, Vjacheslav Baumer, Mikhailo Slivka, Maksym Fizer
Summary: The reaction of methallyl thioethers with polysubstituted 5-amino-1,2,4-triazole-3-thiones leads to the formation of a new hybrid hexabromotellurates. The structure analysis reveals that the synthesized compound has a zero-dimensional perovskite-type structure. Theoretical modeling explains the formation of the thiazoline ring. Molecular docking study investigates the bioactivity of the compound.
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)
