Article
Chemistry, Physical
Moaz M. Abdou, Osama Younis, Emad E. El-Katori
Summary: In this study, novel luminescent coatings and corrosion inhibitors were designed, prepared, and characterized. Two aryl-azo derivatives were synthesized, and it was found that they could emit white light from a single component and exhibit good corrosion inhibition properties. The presence of electron-withdrawing groups affected molecular aggregation and emission properties. The experimental results matched well with computational calculations, providing a simple method for obtaining single-component white emission.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Guoxun Zhu, Yan Lin, Wenxian Zhou, Huacan Song, Zhengquan Li
Summary: In this study, a combined experimental and DFT investigation was performed to study the UV-Vis spectra of o-methoxyaniline-terminated mono azo dyes. The excitation processes were determined using time-dependent DFT calculations and visualized through hole-electron analysis. Fragment-divided analysis was conducted to understand the contributions of different parts of the structures to the spectra. The effect of substituent electronegativity on electron densities and spectra was also investigated. Additionally, a linear model connecting the lambda(max) and W-1/2 to chemical shifts obtained from NMR spectroscopy was developed for the construction of a spectral library.
Article
Chemistry, Physical
Ola R. Shehab, Ahmed M. Mansour
Summary: This study prepared a series of benzimidazole derivatives with different substituents and tested their antimicrobial activity, showing that substituents greatly affect antibacterial activity and spectroscopic data. The relationship between substituents and electron structure can be explained by chemical parameters.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Review
Environmental Sciences
Guntur Adisurya Ismail, Hiroshi Sakai
Summary: The textile industry, a vital sector in developing countries, faces increasing environmental concerns, particularly regarding the high color and COD concentration in its wastewater. Advanced oxidation processes (AOPs) are considered the best technology for color removal, but the understanding of the reaction mechanisms is still limited.
Article
Biochemistry & Molecular Biology
Alaa S. Abd-El-Aziz, Azhaar Alsaggaf, Eman Assirey, Arshi Naqvi, Rawda M. Okasha, Tarek H. Afifi, Mohamed Hagar
Summary: Novel chromene derivatives incorporating azo moieties were synthesized and extensively studied for their structure, spectral properties, antimicrobial activity, cytotoxicity, and molecular interactions, revealing potent biological activities for some compounds. Molecular modeling and density functional theory calculations provided insights into the structure-activity relationship and mechanisms of action of these compounds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Spectroscopy
Elham Yadollahi, Behzad Shareghi, Sadegh Farhadian
Summary: This study investigates the interaction between Acid Yellow 17 and trypsin, revealing that the presence of this color decreases the absorption and fluorescence intensity of trypsin, as well as reduces the percent of turn, coil, and alpha-helix in trypsin structure. The computational study confirms these findings by showing that the interaction between this color and trypsin leads to less compactness in the trypsin structure.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Green & Sustainable Science & Technology
Zhuo Wang, Su Bin Kang, Sung Wook Won
Summary: This study proposes a dissolution-modification-reforming method to convert PVC waste into highly efficient adsorbents (PEI/PVC NFMs) for the removal of ionic pollutants from water. The results show that increasing the mass ratio of PEI to PVC enhances the adsorption performance of PEI/PVC NFMs and improves their stability and recyclability in acidic and alkaline environments. The PEI/PVC NFM also exhibits good adsorption potential for various ionic pollutants.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Chemistry, Analytical
Tanmay Vyas, Manashjit Gogoi, Abhijeet Joshi
Summary: In this study, a pH-sensitive CQD thin film was developed for the detection of textile dye pollutants in water resources. The film exhibited fast and accurate detection of various acidic and basic dyes, with low detection limits.
Article
Chemistry, Physical
Mahri Nurmyradova, Tahir Tilki, Bulent Dede, Baris Sezgin
Summary: In this study, azo compounds derived from benzoic acid were synthesized and the effects of substituents on color intensity were investigated. The optimized molecular structures and properties were calculated and compared with experimental results, showing good agreement. Furthermore, the synthesized azo derivatives showed strong binding abilities towards both Cu2+ and Hg2+.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Yang-Hua Li, Xin-Ying Wang, Yu-Qi Liu, Si-Yu Dai, Nan-Hao Jin, Han Chen, Xiao-Ming Liu, Yue Zhao, Hui-Long Luo, Wei Li
Summary: This study successfully synthesized eight semiconductor MOFs and comprehensively characterized them. The results show that these MOFs have unique topologies and optoelectronic properties, and they exhibit potential applications.
Article
Environmental Sciences
T. C. Bessy, M. R. Bindhu, J. Johnson, R. Rajakrishnan, Palaniselvam Kuppusamy
Summary: In this study, cobalt magnesium ferrite nanoparticles were prepared by combustion method, and the influence of cobalt doping on the properties of the material was investigated. The results showed that increasing the concentration of cobalt led to an increase in the optical band gap energy and a decrease in the crystallite size. The prepared samples exhibited high degradation efficacy towards methylene blue.
Article
Environmental Sciences
Xuan Yu, Chunlan Mao, Simin Zong, Aman Khan, Wenxue Wang, Hui Yun, Peng Zhang, Toshiro Shigaki, Yitian Fang, Huawen Han, Xiangkai Li
Summary: A novel mechanism of azo dye degradation by a fungus was discovered in this study. The degradation process involved a self-redox process and mineralization of the metabolites into CO2 through catechol pathway and a glycolytic process. A novel decoloring enzyme Ord95 was identified through comparative transcriptome analysis, which hydrolyzed the dye into two key metabolites.
ENVIRONMENTAL POLLUTION
(2023)
Article
Biotechnology & Applied Microbiology
Jun Tu, Caicai Lu, Zhi Chen, Qiang Zhang, Yuanyuan Song, Haibo Li, Yi Han, Yanan Hou, Jianbo Guo
Summary: This study investigates the protective effect of ss-cyclodextrin (ss-CD) on bio-decolorization of azo dyes and its mechanism. The results show that ss-CD increased the bio-decolorization rate, improved the electrochemical characteristics, enhanced microbial activity, promoted the secretion of extracellular polymers, and alleviated the inhibitory effects of toxic substances on microorganisms.
INTERNATIONAL BIODETERIORATION & BIODEGRADATION
(2022)
Article
Spectroscopy
Ahmed M. El-Mahalawy, Moaz M. Abdou, Ahmed R. Wassel
Summary: A novel thin film with tunable optical and electronic properties for UV photodetection applications was designed, synthesized, and characterized. The thermally evaporated ACAP thin films exhibited an amorphous-like structure with unique optical properties. An organic/inorganic heterojunction UV photodetector device based on Au/ACAP/n-Si/Al was successfully fabricated, showing significant stability and sensitivity to incident UV illumination.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Sonia Pielorz, Tomasz Czaja, Roman Szostak
Summary: A method for pH-value determination in small volumes of aqueous solutions using Raman spectra of four azo dyes was developed, with accurate measurements validated using partial least squares models. Changes in band intensity, position, and width were observed in the spectra as hydrogen ion concentration increased, with the most pronounced differences at extreme pH values. The results suggest different forms of dye molecules exist at various pH levels, with protonation/deprotonation playing a major role in the spectral variations observed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
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)