Article
Chemistry, Medicinal
Sara Gomez, Piero Lafiosca, Franco Egidi, Tommaso Giovannini, Chiara Cappelli
Summary: UV-Resonance Raman (RR) spectroscopy is a valuable tool for studying drug-receptor binding at the molecular level. In this paper, a computational protocol using a quantum mechanics/molecular mechanics (QM/MM) approach is proposed to simulate RR spectra of complex systems. The protocol is applied to investigate RR spectra of the chemotherapy drug doxorubicin (DOX) intercalated into DNA, and the computed results agree well with experimental data, demonstrating the reliability of the approach.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Medicinal
Sara Gomez, Piero Lafiosca, Franco Egidi, Tommaso Giovannini, Chiara Cappelli
Summary: UV-Resonance Raman (RR) spectroscopy is a valuable tool for studying drug-receptor binding. Computational approaches tuned for supramolecular complexity greatly enhance the extraction of molecular-level information from experimental RR spectra. This paper proposes a protocol for simulating RR spectra of complex systems using a quantum mechanics/molecular mechanics (QM/MM) approach. The protocol is successfully applied to investigate the RR spectra of the chemotherapy drug doxorubicin (DOX) intercalated into DNA, with computed results showing good agreement with experimental data, validating the computational protocol's reliability.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
P. Gnanamozhi, A. Monamary, S. David Jereil, J. Evangeline Pauline, J. Andrew Oswin Ratnam, A. Ganeshkumar, V. Pandiyan, Asma A. Alothman, Razan A. Alshgari, Mani Govindasamy
Summary: The study aims to eliminate toxic dyes in industrial wastewater by using aluminum-substituted zinc oxide nanoparticles before they enter water bodies. The substitution of aluminum modifies the crystal structure and enhances the optical absorption, thereby improving the photocatalytic activity of zinc oxide nanoparticles.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Angus J. Dunnett, Duncan Gowland, Christine M. Isborn, Alex W. Chin, Tim J. Zuehlsdorff
Summary: Modeling linear absorption spectra of solvated chromophores accounting for both environmental and non-adiabatic effects is challenging but crucial. The proposed approach parameterizes a linear vibronic coupling (LVC) Hamiltonian from energy gap fluctuations calculated along MD trajectories, enabling accurate description of vibrational-driven population transfer between electronic states. The method, combining T-TEDOPA with LVC Hamiltonian parameterizations from MD, provides an efficient and attractive way to describe a variety of systems in complex environments from first principles.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Energy & Fuels
Tarek M. Eldeeb, Uyiosa O. Aigbe, Kingsley E. Ukhurebor, Robert B. Onyancha, Mohamed A. El-Nemr, Mohamed A. Hassaan, Safaa Ragab, Otolorin A. Osibote, Ahmed El Nemr
Summary: In this study, synthesized biochars derived from sawdust were characterized and their performance in the sequestration of methylene blue dye ion was evaluated. The results showed that the biosorption of methylene blue dye by the biochars was influenced by the solution pH, and different models were used to describe the biosorption process. The optimum sorption capacities obtained using different biochars were 200, 526, and 769 mg/g. Electrostatic interaction and hydrogen bonding played a crucial role in the interaction mechanism between the biochars and methylene blue dye. Therefore, these biochars prepared from agricultural waste materials can be effectively utilized for the treatment and management of methylene blue dye and other industrial effluents.
BIOMASS CONVERSION AND BIOREFINERY
(2022)
Article
Physics, Multidisciplinary
Hassan A. H. Alzahrani, Yaaser Q. Almulaiky, Abdulmohsen O. Alsaiari
Summary: This article focuses on the photocatalytic degradation of methylene blue (MB) using ZnO photocatalysts nanoparticles under UV light irradiation. The results show that the ZnO nanoparticles effectively degrade the MB dye with a crystallite size of 24.71 nm and a nanospeck dimension of 32 nm. The ZnO photocatalyst exhibits a low overpotential for HER and a Volmer-Tafel mechanistic pathway for the HER process. Chronopotentiometry experiments also demonstrate the ZnO nanoparticles' capability to produce hydrogen.
Article
Chemistry, Multidisciplinary
Syed Nizam Uddin Shah Bukhari, Aqeel Ahmed Shah, Muhammad Ali Bhatti, Aneela Tahira, Iftikhar Ahmed Channa, Abdul Karim Shah, Ali Dad Chandio, Wael A. Mahdi, Sultan Alshehri, Zaffar Hussain Ibhupoto, Wen Liu
Summary: Wastewater from the textile industry, which contains various organic dyes, poses a chronic and hazardous problem for human health. A study conducted on the treatment of this wastewater using low-cost and efficient photocatalyst technology found that ZnO microstructures grown in the presence of psyllium husk showed enhanced photocatalytic activity towards the degradation of methylene blue. The psyllium husk modified the surface of the ZnO microstructures, created defects in the crystal structures, and altered the morphology of the nanostructured material. The addition of carbon from the thermal combustion of psyllium husk further improved the photocatalytic performance. The research also explored the optimal dosage of photocatalyst for efficient photodegradation of methylene blue.
Article
Polymer Science
Adem Buyukbektas, Ali Delibas, Ayse Benk, Ramazan Coskun
Summary: This study focused on the synthesis, characterization, and adsorptive properties of composite hydrogels for removing MB dye from aqueous solutions. The composite hydrogels were synthesized using a combination of monomers and laponite clay, and the resulting materials were characterized by various analytical techniques. The study found that the composite hydrogels had slightly lower adsorption capacities compared to pure hydrogels, but were still effective in removing dye from solutions.
JOURNAL OF POLYMER RESEARCH
(2021)
Article
Environmental Sciences
Asim Yaqub, Samia Misbah Syed, Huma Ajab, Muhammad Zia Ul Haq
Summary: The aim of this research is to use a cost-effective, easily available, and eco-friendly biosorbent derived from Dodonaea Viscosa (DV) for the removal of methylene blue (MB) from diluted solutions. AC-alginate beads were successfully synthesized and optimized conditions were determined. The adsorption capacity of DV leaves was found to be 239 mg/g and for ACAB was 370 mg/g. The adsorption process was endo-thermic, spontaneous, and exhibited good desorption properties.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Chemistry, Analytical
Mehrez E. El-Naggar, Ola A. Abu Ali, Dalia I. Saleh, M. A. Abu-Saied, M. K. Ahmed, E. Abdel-Fattah, S. F. Mansour
Summary: This study investigated the effect of different magnesium ion contents incorporated into hydroxyapatite (HAP) and modified with selenite ions on the degradation performance of methylene blue. The results showed that even at a low ratio, magnesium ions induced changes in the microstructure, morphology, surface area, external surface charge, particle size, and degradation performance of HAP.
Article
Green & Sustainable Science & Technology
Noureen Syed, Yongqiang Feng, Faraz Khan Mahar, Raja Fahad, Zamir Ahmed Abro, Jianfeng Huang
Summary: Water contamination caused by inconsistencies in the removal of contemporary colors and heavy metals is a serious ecological concern. This study introduces a composite material made of cellulose acetate coated with activated carbon, which is enhanced by the inclusion of pectic enzymes. The composite has potential in wastewater treatment for the absorption and degradation of methylene blue dye and lead removal, showing remarkable differences when compared to other composites.
ENVIRONMENTAL PROGRESS & SUSTAINABLE ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Yusuf Ibrahim, Abdul Halim Abdullah, Suraya Abdul Rashid, Ernee Noryana Muhamad
Summary: This research synthesized a hybrid of alpha-MoO3/ZnO heterostructures and evaluated its photocatalytic activity in degrading Methylene Blue dye (MB) under visible light. The addition of alpha-MoO3 changed the morphology of ZnO from hexagonal to rod-like nanorods. The hybrid (MZ-21) showed three times faster MB degradation rate compared to ZnO nanoparticle. The study also determined the optimal conditions for efficient MB degradation.
Article
Chemistry, Multidisciplinary
Zohra Draoua, Amine Harrane, Mehdi Adjdir
Summary: This study focuses on the synthesis, characterization, and application of amphiphilic nanocomposite Poly (epsilon-caprolactone)-Poly (ethylene glycol)-Poly (epsilon-caprolactone) with Bentonite modified PCL-PEG-PCL/Bentonite. The new nanocomposite was successfully obtained and characterized using various techniques. It was found to be effective in removing methylene blue from aqueous solutions, with the best adsorption capacity at pH=6.8 and 0.13 g of adsorbent, reaching 600 mg/g.
RESEARCH ON CHEMICAL INTERMEDIATES
(2021)
Article
Engineering, Environmental
Murarilal Barik, Debashis Das, Pramoda Kumar Satapathy, Priyabrat Mohapatra
Summary: In this study, a graphene supported CeO2-TiO2 mixed oxide was prepared and tested for its photocatalytic degradation activity towards methylene blue (MB) dye. The mixed oxide was prepared with varying cerium loading from 2% to 10% compared to titanium using the sol-gel method, and graphene oxide (GO) was prepared using modified Hummer's method. The resulting nanocomposite adsorbent was synthesized through chemical reduction method with 2% GO loading relative to the mixed metal oxide, and its catalytic activity was tested under batch-wise adsorption using various parameters. It was found that the adsorbent catalyst nanocomposite with 5% ceria loading exhibited the best catalytic activity with pH-10 and time-75 minutes as the optimum conditions for MB photodegradation. Degraded product characterization was done using LC-MS technique, confirming the degradation of MB. The adsorption kinetics were investigated using pseudo-first-order kinetics and Langmuir adsorption model, with good fitting and R2 values of 0.986 and 0.993 respectively.
ENVIRONMENTAL ENGINEERING RESEARCH
(2023)
Article
Energy & Fuels
Saeedeh Rastgar, Hassan Rezaei, Habibollah Younesi, Hajar Abyar, Ali Kordrostami
Summary: The heavy sludge formation in diesel tanks is a major issue in oil companies and petrochemicals. Photocatalytic removal of methylene blue (MB) using magnetic diesel tank sludge (MDTS) was investigated for the first time. The study found that the maximum removal of MB was 83% under optimal conditions, and the process followed Langmuir isotherm and pseudo-second-order kinetic. The study also highlighted the potential of MDTS as a precursor for magnetic photocatalyst synthesis.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
