Article
Engineering, Environmental
Armin Geroeeyan, Ali Niazi, Elaheh Konoz
Summary: This research studied the removal of Basic Orange 2 dye using alkaline-modified clay nanoparticles, showing high efficiency and the potential to remove both dye and metal cation under the same conditions. Experimental data analysis indicated that the adsorption process occurred at homogeneous sites in a monolayer fashion. The study also analyzed the thermodynamic parameters and revealed that the process is spontaneous and endothermic.
WATER SCIENCE AND TECHNOLOGY
(2021)
Article
Engineering, Environmental
Han Cheng, Yali Liu, Xin Li
Summary: Biochar prepared from sludge and liriodendron leaves modified by Fe3+ was used to remove methyl orange from aqueous solution. The modified biochar showed higher removal efficiency for MO than unmodified biochar. The adsorption kinetic model of pseudo-second-order and Freundlich isotherm models fitted well with the experimental data of MO in single and binary component systems.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Environmental Sciences
Balachandran Sadaiyan, Rukesh Karunanithi, Yashika Karunanithi
Summary: The study developed surface-modified peanut shell granules by incorporating activated carbon to enhance the removal efficiency of Orange G dye through adsorption. The optimum conditions for adsorption were determined, resulting in a maximum removal efficiency of 99.5% and a maximum adsorption capacity of 298.36 mg/g. The Langmuir isotherm provided the best fit for the adsorption mechanism, and the pseudo-second-order kinetic model was the most effective. Thermodynamic studies showed that the adsorption process was spontaneous and exothermic. The characterisation results confirmed that the activated peanut shell powder was an effective and cost-free adsorbent for the removal of hazardous dyes from wastewater.
ENVIRONMENTAL TECHNOLOGY
(2023)
Article
Environmental Sciences
Zhicheng Gao, Lei Zhang, Xin Shi, Jun Yang, Xunqiu Wang
Summary: This study discussed the role and rule of PA65 material in wastewater dye treatment. The effects of solution pH, initial dye concentration, adsorbent amount, and adsorption time on the removal rate of orange G were studied. The experimental results showed that PA65 had good adsorption performance under specific conditions and exhibited selectivity for anionic and mixed dyes. The adsorption process was described by the Langmuir model and followed pseudo-second-order dynamics.
WATER AIR AND SOIL POLLUTION
(2023)
Article
Materials Science, Multidisciplinary
Sudhindra Pete, Radhika Alikkal Kattil, Libi Thomas
Summary: This study demonstrated the fast and efficient adsorptive removal of methyl orange using PANI-MWCNTs composite, showing superior performance compared to individual PANI and MWCNTs. The adsorption process followed pseudo-second-order kinetics and exhibited favorable Langmuir isotherm model fitting. Additionally, the used adsorbent showed excellent recyclability after regeneration with 1 M HCl.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Engineering, Environmental
Muhammad Sajid Imran, Tariq Javed, Isham Areej, Muhammad Nouman Haider
Summary: This study explores the effectiveness of coconut husk for crystal violet dye sequestration, with maximum removal of 81% occurring at optimized conditions. The rough and porous nature of coconut husk, along with specific functional groups, are found to be responsible for the adsorption of dye.
WATER SCIENCE AND TECHNOLOGY
(2022)
Article
Agricultural Engineering
Komal Saini, Abhisek Sahoo, Bijoy Biswas, Avnish Kumar, Thallada Bhaskar
Summary: Lignin-derived zeolite templated carbon materials were used for methyl orange removal, showing high adsorption efficiency. Response surface methodology optimized the adsorption parameters, with adsorbent dosage found to be the most influential variable. Additionally, the theoretical adsorption capacity of the adsorbents was high and the kinetic data fit the pseudo-second-order model well.
BIORESOURCE TECHNOLOGY
(2021)
Article
Environmental Sciences
Naseem Rauf, S. S. Tahir, Chang Yoon-Seok, Shafqat Ullah, Muhammad Farooq
Summary: This study demonstrates the sorptive removal of reactive orange 16 (RO-16), a textile dye, from water and a local textile industry using activated alumina-based batch technique. The adsorption of the dye was pH-dependent and followed the Langmuir isotherm model. The presence of other reactive dyes and chemicals used in the textile dyeing process affected the adsorption efficiency. The optimized conditions achieved a high removal rate of RO-16 from real wastewater samples.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH
(2022)
Article
Engineering, Chemical
Ruba Munir, Khuram Ali, Syed Abbas Zilqurnain Naqvi, Muhammad Aamer Maqsood, Muhammad Zeeshan Bashir, Saima Noreen
Summary: The study successfully synthesized zinc oxide, copper oxide, manganese dioxide, and magnesium oxide nanoparticles from Leucaena leucocephala leaves for the removal of Reactive Golden Yellow-145 and Direct Red-31 dyes. The nanoparticles showed high adsorption capacities for both dyes. The study also investigated the effects of surfactants and electrolytes on dye adsorption.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Review
Environmental Sciences
Shraddha Pai, M. Srinivas Kini, Raja Selvaraj
Summary: Hydroxyapatite is an efficient adsorbent for dye removal, especially when modified to enhance removal efficiency. Nanocomposites of hydroxyapatite show high adsorption capacities, with comprehensive studies on adsorption mechanisms and thermodynamics.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Polymer Science
David Choque-Quispe, Carlos A. Ligarda-Samanez, Betsy S. Ramos-Pacheco, Aydee M. Solano-Reynoso, Justiniano Quispe-Marcatoma, Yudith Choque-Quispe, Diego E. Peralta-Guevara, Edgar L. Martinez-Huaman, Odilon Correa-Cuba, Mery Luz Masco-Arriola, Washington Julio Lechuga-Canal, Fred Montalvo Amanca
Summary: This study introduced a novel composite material for the removal of heavy metals from wastewater. The composite, made of activated nanoclay and hydrocolloid, demonstrated a high adsorption capacity and chelating ability. Experimental results showed that the composite achieved a removal percentage of over 99% for lead, and also exhibited good performance in removing arsenic, cadmium, and zinc.
Article
Environmental Sciences
R. Gayathri, K. P. Gopinath, P. Senthil Kumar
Summary: In this study, ultrasonic assisted jujube seeds (UAJS) treated with sulphuric acid were experimented as adsorbents for removing Zn(II) and Pb(II) contaminated water. Results show that UAJS has higher adsorption capacity and is effective in treating industrial wastewater containing metal ions.
Review
Environmental Sciences
K. Naseem, Q. Imran, M. Z. Ur Rehman, M. H. Tahir, J. Najeeb
Summary: This review article discusses the adsorptive characteristics of neem biomass for the removal of heavy metal ions and dyes from water. Neem biomass, with its availability and various functional groups, is able to extract heavy metal ions and dyes from water through electrostatic interactions. Factors such as pH, adsorbate concentration, adsorbent dosage, contact time, particle size, and temperature also affect the adsorptive capacity of the biomass. Neem biomass shows affinity to Langmuir and Freundlich isotherm models and follows pseudo-second-order kinetics. The article also suggests that the adsorptive potential of neem biomass can be enhanced through chemical modification.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Mekonnen Maschal Tarekegn, Raj Mohan Balakrishnan, Andualem Mekonnen Hiruy, Ahmed Hussen Dekebo
Summary: The challenge of managing methylene blue dye-containing wastewater in industry has been increasing. This study examines the removal of MB dye using nanoclay, nano zero valent iron (nZVI), and iron impregnated nanoclay in batch mode, optimizing parameters such as pH, dye concentration, sorbent dosage, and contact time. The iron impregnated nanoclay showed the best performance in removing MB dye, with higher negative Gibbs free energy, enthalpy change, and entropy.
Article
Environmental Sciences
Allen Rhay B. Bayantong, Yu-Jen Shih, Dennis C. Ong, Ralf Ruffel M. Abarca, Cheng-Di Dong, Mark Daniel G. de Luna
Summary: MFe2O4@GO (M = Cu, Co or Ni) synthesized via solution combustion method efficiently removes dye molecules from aqueous solutions with maximum adsorption capacities of 25.81, 50.15 and 76.34 mg g(-1) respectively. Among the graphene-metal ferrites investigated, NiFe2O4@GO exhibits the highest adsorbent performance due to its high specific surface area and presence of mesopores.
Article
Materials Science, Ceramics
Muhammad Ishfaq, Tehmina Kousar, Mehtab Hussain, Hamoud Somaily, Sidra Mubeen, Erich Potrich, Nadia Masaya Panduro-Tenazoa, Mohamed Abdel Salam, Syeda Rabia Ejaz, Muhammad Aadil
Summary: Material scientists are employing photocatalytic materials to detoxify waste and combat water pollution. Narrow-bandgap materials, like binary metal-doped cerium oxide, are valuable for their visible light-harvesting properties. The CZC-2 photocatalyst showed superior dye degradation activity and maintained high catalytic efficiency even after multiple reuse cycles, highlighting its potential for practical environmental cleanup.
CERAMICS INTERNATIONAL
(2023)
Article
Materials Science, Ceramics
Muhammad Aadil, Tehmina Kousar, Mehtab Hussain, H. H. Somaily, Aliaa Kareem Abdulla, Eman Ramzy Muhammad, Eman A. Al-Abbad, Mohamed Abdel Salam, Soha M. Albukhari, Doaa F. Baamer, Mohd Zahid Ansari
Summary: In this research, a mesoporous rod-shaped ZnO/CuO/CeO2 n-p-n heterojunction with a preferred interface between ZnO, CuO, and CeO2 phases was designed for photocatalytic applications. The heterojunction extended the light-absorption window up to 800 nm. Under sunlight, the photocatalytic efficiency of the mesoporous ZnO/CuO/CeO2 heterojunction was tested with methyl orange (MO) and crystal violet (CV) as target molecules, resulting in degradation efficiencies of 88% and 96% respectively, after 90 min of sunlight irradiation. The outstanding photocatalytic properties were attributed to the photo-response, band-structure, and photo-induced carriers of the mesoporous photocatalyst.
CERAMICS INTERNATIONAL
(2023)
Article
Biochemistry & Molecular Biology
Reham O. Aljedaani, Samia A. Kosa, Mohamed Abdel Salam
Summary: In this research, ecofriendly green copper (II) oxide nanoparticles were prepared using corchorus olitorus leaves extract as a surfactant, capping, and anti-agglomeration agent. The CuO NPs were characterized and found to have a monoclinic tenorite structure with small particle size and high surface area. The NPs were used for the efficient catalytic degradation of direct violet dye in environmental remediation, and their catalytic degradation process was found to be kinetically controlled and thermodynamically favorable. The NPs also showed high catalytic degradation efficiency in real water samples.
Article
Materials Science, Multidisciplinary
Muhammad Rashid, Warda Hassan, Muhammad Aadil, H. H. Somaily, Noor Mahmood Mahdi, Rahiam Lataef, Anmar Ghanim Taki, Khaysy Srithilat, Doaa F. Baamer, Soha M. Albukhari, Mohamed Abdel Salam, Asif Llyas
Summary: Semi-conductive photocatalysts are highly efficient and cost-effective for water treatment applications. Material scientists are working on developing nanostructured Mn-doped cobalt ferrite as a magnetically recyclable photocatalytic material that is active in visible light and has high conductivity. The study investigates the crystal structure, chemical composition, functionality, and morphology of the prepared ferrite samples, as well as their thermal stability, electrical conductivity, light-harvesting capability, charge transport performance, and charge separation efficiency.
Article
Chemistry, Physical
Asma D. D. Alomari, Dalal Alezi, Mohamed Abdel Salam
Summary: A terbium-based metal-organic framework (Tb-FTZB-MOF) with high surface area was successfully synthesized and characterized. It was found to effectively remove direct violet 31 dye from both model and real solutions, with optimal conditions being ambient temperature, pH value of 8.0, and a dosage of 35 mg Tb-FTZB-MOF.
Article
Materials Science, Ceramics
Muhammad Sabir, Najla AlMasoud, Muhammad Ramzan, Muhammad Aamir, Syeda Rabia Ejaz, Taghrid S. Alomar, Zeinhom M. El-Bahy, Mohamed Abdel Salam, Soha M. Albukhari, Doaa F. Baamer
Summary: In this study, rare earth (Gd) and transition metal (Co) co-doped LaFeO3 perovskite and its carbon nanotube (CNT) reinforced nanohybrid were prepared via a wet-chemical and post-ultrasonication method. The doped and reinforced materials were characterized using various physical and electronic techniques, and their effects on morphology, surface area, conductivity, and band structure were investigated. The resulting LGFCO@C catalyst exhibited excellent catalytic capabilities for the mineralization of anionic dye phenol red (PR), attributed to its hybrid composition, optimal band gap, large surface area, and high electronic conductivity. The incorporation of CNTs significantly improved light harvesting and catalytic activity. The stability and reusability of the LGFCO@C catalyst were also evaluated, showing only a minor decrease in activity after multiple reuse cycles. The study suggests that integrating multiple features into a single catalyst holds promise for advancing photocatalysis.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Mohamed Mokhtar M. Mostafa, Ahmed Shawky, Sharif Fakhruz Zaman, Katabathini Narasimharao, Mohamed Abdel Salam, Abdulmohsen A. Alshehri, Nezar H. Khdary, Sulaiman Al-Faifi, Abhishek Dutta Chowdhury
Summary: Photocatalytic conversion of carbon dioxide (CO2) into methanol (CH3OH) using PdO/GdFeO3 nanocomposites as photocatalysts was investigated. The inclusion of PdO into GdFeO3 enhanced the visible-light absorption and reduced the overall bandgap. The optimized PdO dosage of 1.5% resulted in significantly improved CH3OH production and sustainable recyclability.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Zoya Zaheer, Abeer Saad Al-Shehri, Amell Musaid Alsudairi, Samia A. Kosa
Summary: Silver-ruthenium bimetallic (Ag-Ru) nanoparticles were synthesized using a green chemical co-reduction method and their properties were characterized. The Ag-Ru nanoparticles showed excellent catalytic activity in the degradation of patent blue V dye using sulfate radical-based advanced oxidation processes. The activation performance of Ag-Ru was attributed to the synergistic effect of silver and ruthenium, and the electron transfer from Ru3+ / Ru2+ and Ag2+/Ag+ played a significant role in the regeneration of active radicals. The findings provide insights into the mechanism of Ag-Ru bimetallic activation of persulfate. Rating: 8/10
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Saeed Saad Alelyani, Yasar N. Kavil, Radwan Kh Al-Farawati, Mousa Zobidi, Mohamed Abdel Salam, Yasser A. Shaban
Summary: The addition of multi-walled carbon nanotubes (MWCNT) to TiO2 altered its properties, enhancing the photoactivity for reducing Cr (VI) in water. The photocatalyst was synthesized and characterized, showing improved efficiency compared to bare TiO2. The optimized conditions achieved the highest removal efficiency of Cr (VI) to Cr (III) within 90 minutes of natural sunlight illumination.
RESEARCH ON CHEMICAL INTERMEDIATES
(2023)
Article
Multidisciplinary Sciences
Dmitry Galyamin, Jorge Torrero, Isabel Rodriguez, Manuel J. Kolb, Pilar Ferrer, Laura Pascual, Mohamed Abdel Salam, Diego Gianolio, Veronica Celorrio, Mohamed Mokhtar, Daniel Garcia Sanchez, Aldo Saul Gago, Kaspar Andreas Friedrich, Miguel A. Pena, Jose Antonio Alonso, Federico Calle-Vallejo, Maria Retuerto, Sergio Rojas
Summary: The study finds that low-ruthenium-content pyrochlores (R2MnRuO7, R = Y, Tb, and Dy) exhibit high activity and durability for the oxygen evolution reaction (OER) in acidic media. Among them, Y2MnRuO7 is the most stable catalyst, showing a voltage of 1.5 V at 10 mA cm(-2) for 40 h, or 5000 cycles up to 1.7 V. Experimental and computational results indicate that the excellent performance is attributed to the Ru sites embedded in RuMnOx surface layers. A water electrolyzer with Y2MnRuO7 and only 0.2 mgRu cm(-2) achieves a current density of 1 A cm(-2) at 1.75 V, remaining stable at 200 mA cm(-2) for over 24 h. These findings suggest further investigation on Ru catalysts with the goal of enhancing OER performance through a partial replacement of Ru with inexpensive cations. Ru-pyrochlores can serve as alternative anodes of PEM water electrolyzers, and their high performance is attributed to the Ru sites embedded in RuMnOx surface layers. The durability of a water electrolyzer with Y2MnRuO7 and only 0.2 mgRu cm(-2) has been successfully demonstrated.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Naif S. Aljohani, Yasar N. Kavil, Radwan K. Al-Farawati, Saeed Saad Alelyani, Mohammed Orif, Yasser A. Shaban, Saedah R. Al-Mhyawi, Enas H. Aljuhani, Mohamed Abdel Salam
Summary: The study used modified Halloysite nanoclay to enhance the adsorption efficacy of heavy metals from water, focusing on As (III) adsorption. The experimental conditions were optimized with a dosage of 1 g/L, contact time of 90 min, pH 8, and an initial concentration of 5 ppm As (III). The physical characteristics of the modified Halloysite nanoclay were investigated, and the adsorption efficiency of As (III) reached 82.4% under the optimized conditions. Kinetic study revealed that the removal process of As (III) followed pseudo-second order kinetics.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Mohamed Abdel Salam, Eman Saleem Imdadulhaq, Abeer Nasser Al-Romaizan, Tamer S. Saleh, Mohamed Mokhtar M. Mostafa
Summary: Ultrasound-assisted synthesis of novel pyrazoles using Ni-Mg-Fe LDH as a catalyst in cyclopentyl methyl ether (CPME) is described. Different LDHs were evaluated for their catalytic activity in the synthesis of pyrazoles via 1,3-dipolar cycloaddition reaction, with Ni-Mg-Fe LDH proving to be the most effective catalyst. The protocol offered high yields, short reaction time, and a green solvent, and the catalyst could be reused six times without significant loss of activity, demonstrating its eco-friendly and sustainable nature. A plausible mechanism for the reaction over the Ni-Mg-Fe LDH catalyst is proposed.
Article
Chemistry, Physical
Alvaro Tolosana-Moranchel, Alvaro Garcia, Alvaro Garcia-Corral, Jose F. Marco, L. Pascual, Dalia Liuzzi, Mohamed A. Salam, Pilar Ferrer, Jorge Torrero, David C. Grinter, Georg Held, Daniel Garcia Sanchez, K. Andreas Friedrich, Maria Retuerto, Sergio Rojas
Summary: The overall performance of proton exchange membrane fuel cells is limited by the sluggish kinetics of the oxygen-reduction reaction (ORR). Among the most active PGM-free ORR electrocatalysts are metal-nitrogen-carbon (M-N-C), such as Fe-N-C. In this work, a Fe/N/C catalyst was synthesized via thermal treatment of a polymeric CxNy precursor obtained by the wet-polymerization of melamine (a nitrogen rich molecule) and terephthaldehyde, and it displayed high ORR activity in acid electrolyte compared to other Fe-N-C catalysts.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Multidisciplinary
Naif S. Aljohani, Yasar N. Kavil, Radwan K. Al-Farawati, Nasser H. Aljohani, Mohammed I. Orif, Mohammed A. Ghandourah, Safia Mohammed Bahshwan, Fahed Ayed Aloufi, Riyadh F. Halawani, Mohamed Abdel Salam
Summary: Saudi Arabia is the country that obtains the most desalination water from the Red Sea. Most of the desalination plants in the country use advanced technologies to minimize their impact on the environment. This study provides a comprehensive database of hydrographic parameters from observed desalination facilities in the last four years, shedding light on the environmental impact regarding these factors.
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)
