Article
Polymer Science
Katarina Cifranicova, Ondrej Sausa, David Pavel Kralovic, Helena Svajdlenkova
Summary: This study investigated a commercial photopolymer mixture using positron annihilation spectroscopy (PALS), near infrared spectroscopy (NIR), and bulk density measurements to study microstructural free volume, which affects material properties. It was found that 0.5 mol% of photoinitiator (PI) is sufficient to achieve similar microstructures for 2 mm and 5 mm-thick samples. The thickness and amount of PI were found to have an impact on the free volume characteristics, which correlated with bulk density, monomer conversion, and H bonded interactions determined from NIR. Spatial graded microstructural study revealed more pronounced differences with increased PI amount and reduced thickness.
Article
Polymer Science
Fang Wei, Junheng Zhang, Cheng Wu, Mi Luo, Bangjiao Ye, Hongjun Zhang, Junsheng Wang, Menghe Miao, Tingcheng Li, Daohong Zhang
Summary: Recyclable flame-retardant epoxy resins (FREPs) have been developed using itaconic acid-derived hyperbranched epoxy resin (IA-EHBP) and (1,3,5-hexahydro-s-triazine-1,3,5-triyl)benzyl mercaptan (HT-BM). These resins can be degraded into monomers with high yield and the IA-EHBP structure improves their mechanical properties. The incorporation of IA-EHBP also enhances the flame retardancy of the resins by promoting char residue formation and preventing the generation of combustible volatiles. This method provides a convenient and closed-loop approach for efficient chemical recycling and reuse of end-of-life flame-retardant materials.
Review
Chemistry, Medicinal
Mariam Majida Shokoya, Beata-Maria Benko, Karoly Suvegh, Romana Zelko, Istvan Sebe
Summary: The aim of this systematic review is to investigate the potential application of positron annihilation lifetime spectroscopy (PALS) in the pharmaceutical industry and its role as a predictive method during research. The review also aims to provide a comprehensive overview of other medical and pharmaceutical uses of the PALS method, which is currently limited and not well-known in this sector. Scientific literature from the past 20 years (2002-2022) was collected from various databases, and the data was evaluated in relation to the combination of three directives: PALS method utilization, testing of solid systems, and application in medical and pharmaceutical fields. The review discusses the application of the PALS method in three main groups: substances, drug delivery systems, and medical devices, highlighting the benefits of this technique in microstructural analysis, stability testing, examination of excipients and external factors, and defect characterization.
Article
Chemistry, Applied
Tong Song, Peng Zhang, Chao Zhang, Liliang Gong, Xingzhong Cao, Baoyi Wang, Runsheng Yu, Wei Zhou
Summary: The pore structure of PEI/SBA-15 nanocomposites was investigated using PALS, TEM, XRD, and N2 adsorption and desorption techniques. The results showed that PALS could provide information about the micropores and mesopores in the SBA-15 matrix. The size of the micropores and mesopores obtained from theoretical models was slightly smaller than that obtained from N2 adsorption and desorption techniques due to the presence of open micropores in the channels. This study provides a unique tool for understanding the evolution of nanometer-sized pores and the relationship between the material structure and CO2 adsorption capacity.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Materials Science, Paper & Wood
Laura Resch, Anna Karner, Wolfgang Sprengel, Roland Wuerschum, Robert Schennach
Summary: This study applied the experimental technique of positron annihilation lifetime spectroscopy (PALS) to monitor the microstructural changes of cellulose-based materials, such as paper, during water intake. Results showed that the mean positron lifetime increased with time in humid atmosphere, with different trends depending on the type of cellulose sample. The study demonstrated that water transport in paper can be reliably followed over a long timespan using PALS, and even distinguish between different types of cellulose materials based on the observed changes in positron lifetime.
Article
Materials Science, Ceramics
O. Shpotyuk, A. Ingram, Y. Shpotyuk, V. Adamiv
Summary: This study investigates the vitrification and devitrification transitions in network oxide compounds using a revised positron annihilation lifetime analysis. It finds that volume-expanded vitrification and volume-contracted devitrification processes occur in SiO2-based network systems, while polymorphous transformations are unfavorable in B2O3-based systems. However, these transitions become possible in modified borates like lithium tetraborate Li2B4O7.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Biochemistry & Molecular Biology
Giovanni Consolati, Eros Mossini, Dario Nichetti, Fiorenza Quasso, Giuseppe Maria Viola, Erkin Yaynik
Summary: The study compared the free volume fraction obtained from experiments with the lattice-hole model, revealing that a cylindrical flattened geometry of the cavities provided better agreement than a spherical shape. Additionally, the best fit was found for holes that expanded preferentially in the radial direction, with a decrease in aspect ratio as temperature decreased.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Materials Science, Multidisciplinary
V. Chatzikos, K. Mergia, G. Bonny, D. Terentyev, D. Papadakis, G. E. Pavlou, S. Messoloras
Summary: In this study, the evolution of open volume defects in neutron irradiated tungsten materials was investigated using positron annihilation spectroscopy. The results showed that neutron irradiation resulted in the formation of dislocations and voids in all tungsten grades, and the density of dislocations and voids decreased with increasing irradiation temperature, while the void size increased.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Polymer Science
Hang Guo, Zhilong Hong, Dongmei Huang, Erjie Yang, Zhuangzhuang Zhu, Chenhao Zhao, Yun Dong, Bangjiao Ye, Hongjun Zhang, Liangbin Li
Summary: The structure-property relationship of the interlamellar amorphous phase in semicrystalline polymers has been a fundamental yet controversial topic in polymer physics. This study simplifies the mechanical coupling between the two phases and quantitatively characterizes the evolution of the amorphous structure and its connection to the mechanical behavior using advanced techniques.
Article
Materials Science, Multidisciplinary
Ricardo Dominguez-Reyes, A. Rodriguez-Lopez
Summary: High purity crystalline orthorhombic Sulphur and hexagonal Selenium were studied using Positron Lifetime Spectroscopy technique. Results were compared with previous knowledge and theoretical calculations, confirming the measurements and analysis procedures. Unique positron annihilation behavior was observed in Sulphur samples that was not present in the current literature.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Nanoscience & Nanotechnology
Luca Chiari, Ayaka Nozaki, Kazuki Koizumi, Masanori Fujinami
Summary: The study found a clear dependence of hydrogen-related defects on strain rate in hydrogen-embrittled iron, with the size of vacancy clusters increasing with annealing temperature. The results indicate that vacancy clusters stabilized by hydrogen accumulate locally in hydrogen-embrittled iron, which is a critical condition for triggering hydrogen embrittlement.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Food Science & Technology
Bruna Barbon Paulo, Izabela Dutra Alvim, Gary Reineccius, Ana Silvia Prata
Summary: The study investigated the impact of different surface-active components on the oxygen barrier properties of maltodextrin-based spray-dried emulsions, highlighting the importance of the interfacial membrane surrounding oil droplets. The protein matrices demonstrated antioxidant capacity, contributing to high protection against oxidation.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Tianjiao Wang, Te Zhu, Dandan Wang, Peng Zhang, Yamin Song, Fengjiao Ye, Qianqian Wang, Shuoxue Jin, Runsheng Yu, Fuyan Liu, Peng Kuang, Baoyi Wang, Liben Li, Xingzhong Cao
Summary: In this study, the evolution of vacancy-like defects and the formation of brittle precipitates in a reduced-activation V-Cr-Mn medium-entropy alloy were investigated. Various characterization techniques were used to study the local electronic circumstances, vacancy defects, and CrMn3 precipitates. The results showed that the Mn and Cr enrichments dissolved into the matrix at high temperatures and formed as CrMn3 precipitates at elevated temperatures. The vacancy defects mediated the migration of Cr and Mn, leading to the formation of CrMn3 precipitates.
Article
Polymer Science
Shinian Cheng, Zaneta Wojnarowska, Malgorzata Musial, Slawomir Kolodziej, Eric Drockenmuller, Marian Paluch
Summary: The study investigates the volume effects in a specific 1,2,3-triazolium-based poly(ionic liquid) at both the macro and nano scales. The experimental determination of a relatively large free volume (V-f) suggests it as the main factor controlling the superionic properties of the material. The analysis of specific volume and relaxation dynamics in terms of different models did not work for the studied system.
Article
Biochemistry & Molecular Biology
Yuan Yao, Yongfu Deng, Yuntong Liang, Xiaoxing Li, Xiuzhen Tang, Minjie Lin, Chuanhui Xu, Lihua Fu, Baofeng Lin
Summary: This study investigates the microstructural changes and mechanism of sustained release of ethylene, and develops a method to control the ripening of fruits on-demand.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Chemistry, Physical
Moamen S. Refat, Hosam A. Saad, Adil A. Gobouri, Mohammed Alsawat, Abdel Majid A. Adam, Sonam Shakya, Ahmed Gaber, Amnah Mohammed Alsuhaibani, Samy M. El-Megharbel
Summary: In this study, MHL metal complexes were synthesized using in situ stereoselective chelation. The characterization and catalytic degradation properties of these complexes were investigated. Density functional theory calculations were performed to explore the optimized geometry and electronic energy gap of the metal complexes, as well as the mechanism of photodegradation.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Rabia Usman, Arshad Khan, Haiming Tang, Di Ma, Amnah Mohammed Alsuhaibani, Moamen S. Refat, Adnan, Nargis Ara, Hua-Jun Shawn Fan
Summary: In this study, two charge transfer cocrystals were successfully fabricated using TCNB as an acceptor and aromatic diamines as hydrogen bond donor compounds. The comprehensive characterization of these compounds revealed their structure and properties. The findings contribute to the understanding of non-covalent interactions in these hybrid materials.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Abdulhakeem S. Alamri, Majid Alhomrani, Walaa F. Alsanie, Hussain Alyami, Sonam Shakya, Hamza Habeeballah, Abdulwahab Alamri, Omar Alzahrani, Ahmed S. Alzahrani, Heba A. Alkhatabi, Raed Felimban, Abdulhameed Abdullah Alhabeeb, Bassem M. Raafat, Moamen S. Refat, Ahmed Gaber
Summary: This study investigated the solid charge transfer products of HPL with TCNQ and PA, and conducted molecular docking calculations and molecular dynamics simulations. The results showed that the CT complex [(HPL)(TCNQ)] interacted more efficiently with serotonin and dopamine compared to HPL only, and the CT complex with dopamine had a more stable interaction compared to HPL-dopamine.
Article
Biochemistry & Molecular Biology
Walaa F. Alsanie, Abdulhakeem S. Alamri, Hussain Alyami, Majid Alhomrani, Sonam Shakya, Hamza Habeeballah, Heba A. Alkhatabi, Raed Felimban, Ahmed S. Alzahrani, Abdulhameed Abdullah Alhabeeb, Bassem M. Raafat, Moamen S. Refat, Ahmed Gaber
Summary: This study investigated the charge transfer interactions between seproxetine (SRX) donor and various pi-electron acceptors. Molecular docking calculations and molecular dynamics simulations showed that the CT complex [(SRX)(TCNQ)] had stronger binding affinity with dopamine compared to SRX alone, and the CTcD complex was more stable.
Article
Oncology
Naila Alam, Kamran Tahir, Sadia Nazir, Afaq Ullah Khan, Karma Albalawi, Moamen S. Refat, Zainab M. Almarhoon, Violeta Jevtovic, Hamza S. Al-Shehri, Afrah Mohammed Aldawsari
Summary: In this research, sustainable and effective Co/ZnO nanocomposites were synthesized using a new hydrothermal technique and ammonia evaporation method. The synthesized nanomaterial was characterized through various techniques and tested for its photodegradation and antibacterial properties. The results showed that the Co/ZnO nanomaterial exhibited high efficiency in photodegradation of methylene blue and strong inhibition effect against Escherichia coli and Staphylococcus aureus.
PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY
(2022)
Article
Polymer Science
Tariq Altalhi, Amine Mezni, Mohammed A. Amin, Moamen S. Refat, Adil A. Gobouri, Nimra Shakeel, Mohd Imran Ahamed, Inamuddin
Summary: This study developed a new nanocomposite as a supporting material for wiring enzymes in enzymatic biofuel cells. The synthesized nanocomposite was characterized by various techniques and the performance of the bioanode was evaluated through electrochemical assessments.
Article
Chemistry, Physical
Tariq Altalhi, Amine Mezni, Mohamed M. Ibrahim, Moamen S. Refat, Adil A. Gobouri, Ayham M. Safklou, Adel M. Mousli, Mohamed S. Attia, Purna K. Boruah, Manash R. Das, Jacek Ryl, Rabah Boukherroub, Mohammed A. Amin
Summary: In this study, FA-TiO2 nanocomposites were prepared using fly ash waste and titanium oxide. The nanocomposites exhibited considerable electrocatalytic activity for the hydrogen evolution reaction (HER), and their performance was significantly enhanced through cathodic activation. The activated FA-TiO2 showed comparable performance to commercial Pt/C catalysts for HER.
Article
Materials Science, Multidisciplinary
Arwa Alrooqi, Zahra M. Al-Amshany, Laila M. Al-Harbi, Tariq A. Altalhi, Moamen S. Refat, Ali M. Hassanien, Gaber A. M. Mersal, Ahmed A. Atta
Summary: A novel compound was synthesized and its structure and properties were studied through thermal analysis, spectroscopy, and electrochemistry.
Article
Chemistry, Medicinal
Majid Alhomrani, Walaa F. Alsanie, Abdulhakeem S. Alamri, Hussain Alyami, Hamza Habeeballah, Heba A. Alkhatabi, Raed Felimban, John M. Haynes, Sonam Shakya, Bassem M. Raafat, Moamen S. Refat, Ahmed Gaber
Summary: This study assessed the interactions between risperidone and traditional receptors and used the findings to improve the therapeutic properties of a pharmaceutical formulation. Molecular docking calculations and molecular dynamics simulations revealed that the complex of risperidone and serotonin had the highest binding energy and stability.
Article
Crystallography
Abdulrahman A. Almehizia, Hamad M. Alkahtani, Mohamed A. Al-Omar, Ahmad J. Obaidullah, Mashooq A. Bhat, Lamees S. Alrasheed, Ahmed M. Naglah, Ayman A. O. Younes, Amnah Mohammed Alsuhaibani, Moamen S. Refat, Abdel Majid A. Adam, Mohamed Y. El-Sayed, Kareem A. Asla
Summary: Eight polymer-metal complexes were synthesized through complexation of divalent Mn(II), Ni(II), Co(II), and Cu(II) metal ions with modified polystyrene-alt-(maleic anhydride) (PSMAP and PSMAM) ligands. The structures of the complexes were characterized using magnetic moment susceptibility, conductance measurements, FT-IR spectroscopy, UV-VIS, TGA, and SEM. The complexes exhibited non-electrolytic behavior based on conductance measurements, and the polymer ligands acted as neutral bidentate NO ligands. The complexes showed octahedral geometry based on their electronic spectra and magnetic properties, and were more thermally stable than the ligands. SEM and TEM provided information on the surface structure and particle size of the complexes.
Article
Crystallography
Sadaf Mutahir, Muhammad Asim Khan, Ahmed M. M. Naglah, Mohamed A. A. Al-Omar, Abdulrahman A. A. Almehizia, Bader Huwaimel, Amr S. S. Abouzied, Amirah Senaitan Alharbi, Moamen S. S. Refat
Summary: One of the biggest challenges in contemporary medicine is cancer. New treatment approaches are needed due to the difficulties and prolonged nature of current therapies, as well as the increasing resistance of cancer cells. In this study, ten triazine sulfonamide derivatives were examined for their potential in cancer treatment. Through in silico docking analysis, it was found that these compounds showed promising binding affinities to receptors involved in cancer development and metastasis. In addition, ADME experiments supported the drug similarity of these compounds, and MEP calculations provided insight into their interactions.
Article
Crystallography
Sadaf Mutahir, Fakhira Yaqoob, Muhammad Asim Khan, Amnah Mohammed Alsuhaibani, Amr S. Abouzied, Moamen S. Refat, Bader Huwaimel
Summary: A new bentonite clay composite was synthesized and tested for the removal of methylene blue (MB) from wastewater. Various spectroscopic techniques were used to characterize its efficacy. The results showed that the modification significantly increased the adsorption capacity, with a maximum of 258 mg/g achieved at pH 11. The pseudo-second-order model best described the sorption process, and the Langmuir isotherm model confirmed the monolayer adsorption mechanism. This study demonstrated the potential of the bentonite-SB adsorbent for MB removal from wastewaters.
Article
Crystallography
Ayman A. O. Younes, Abdel Majid A. Adam, Moamen S. Refat, Asma S. Al-Wasidi, Abdulrahman A. Almehizia, Mohamed A. Al-Omar, Ahmed M. Naglah, Abdulrahman M. Al-Obaid, Hamad M. Alkahtani, Ahmad J. Obaidullah, Mohamed Y. El-Sayed, Kareem A. Asla
Summary: Three new transition-metal complexes were synthesized by refluxing azodicarbonamide (ADCA) with nickel(II), copper(II), and zinc(II) solutions in a mixture of 50% (v/v) methanol and water. FT-IR analysis indicated a bi-dentate chelation through the N-azo and O-carbonyl groups in all complexes. The optical band gaps of the complexes were within the range of highly effective photovoltaic materials, suggesting their potential as semiconductors.
Article
Chemistry, Physical
Abdel Majid A. Adam, Hosam A. Saad, Moamen S. Refat, Mohamed S. Hegab
Summary: COVID-19, caused by a novel coronavirus, has resulted in a global pandemic with significant impacts on health, economy, and society. Multiple therapeutic options, including corticosteroids, have been developed to combat the pandemic. However, further research on chemical modifications of corticosteroids is needed for improved efficacy. Understanding the chemical and physical properties of drugs used to treat COVID-19 can aid in the development of better treatments and vaccines.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Arwa Alrooqi, Zahra M. Al-Amshany, Laila M. Al-Harbi, Tariq A. Altalhi, Moamen S. Refat, A. M. Hassanien, A. A. Atta
Summary: This study investigates the impact of charge transfer complex on dielectric relaxation processes in free PMMA polymer sheets. The frequency dependence of dielectric properties is analyzed over a range of frequencies and temperatures for perylene dye and acceptors in the PMMA polymer. Thermal degradation of the synthesized polymeric sheets is examined using TG/dTG technique. The study also evaluates kinetic parameters using the Coats-Redfern relation. The dielectric relaxation spectroscopy reveals the existence of alpha- and beta-relaxation processes in the synthesized polymeric sheets.
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)
