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An Approach to Monodisperse Polymeric Particles as Matrices for Immobilization of Biosystems
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Artificial Neural Networks for the Simulation and Modeling of the Adsorption of Fluoride Ions with Layered Double Hydroxides
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Molecular Determinants for the Binding of the Highly Infectious SARS-CoV-2 Omicron (BA.1) Variant to the Human ACE2 Receptor
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On the Sufficiency of a Single Hidden Layer in Feed-Forward Neural Networks Used for Machine Learning of Materials Properties
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The Modeling of Perovskite Materials CsPbX3 (X = I, Br) by Changing the Concentration of Halide: Experimental and DFT Study
Journal Description
Physchem
Physchem
is an international, peer-reviewed, open access journal on science and technology in physical chemistry published quarterly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, ESCI (Web of Science) and other databases.
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 24.2 days after submission; acceptance to publication is undertaken in 4.9 days (median values for papers published in this journal in the second half of 2024).
- Recognition of Reviewers: APC discount vouchers, optional signed peer review, and reviewer names published annually in the journal.
Latest Articles
Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure
Physchem 2025, 5(2), 22; https://doi.org/10.3390/physchem5020022 - 4 Jun 2025
Abstract
A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type Pb2SO5 (PSO) structure was conducted, for the first time, using density functional theory simulations. Thus, different functionals, PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP, and B3LYP,
[...] Read more.
A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type Pb2SO5 (PSO) structure was conducted, for the first time, using density functional theory simulations. Thus, different functionals, PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP, and B3LYP, were used, and their results were compared to predict their fundamental properties accurately. All DFT calculations were performed using a triple-zeta valence plus polarization basis set. Among all the DFT functionals, PBE0 showed the best agreement with the experimental and theoretical data available in the literature. Our results also reveal that the [PbO5] clusters were formed with five Pb–O bond lengths, with values of 2.29, 2.35, 2.57, 2.60, and 2.79 Å. Meanwhile, the [SO4] clusters exhibited uniform S–O bond lengths of 1.54 Å. Also, a complete topological analysis based on Bader’s Quantum Theory of Atoms in Molecules (QTAIM) was applied to identify atom–atom interactions in the covalent and non-covalent interactions of the PSO structure. Additionally, PSO has an indirect band gap energy of 4.83 eV and an effective mass ratio ( / ) of about 0.192 (PBE0) which may, in principle, indicate a low degree of recombination of electron–hole pairs in the lanarkite structure. This study represents the first comprehensive DFT investigation of Pb2SO5 reported in the literature, providing fundamental insights into its electronic and structural properties.
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(This article belongs to the Section Theoretical and Computational Chemistry)
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Utilizing Residual Industrial Waste as Sustainable Adsorbents for the Removal of Indigo Carmine from Contaminated Water
by
Amina Ghedjemis, Maya Kebaili, Kamel Hebbache, Cherif Belebchouche and El Hadj Kadri
Physchem 2025, 5(2), 21; https://doi.org/10.3390/physchem5020021 - 29 May 2025
Abstract
The recovery of green waste and biomass presents a significant challenge in the 21st century. In this context, this study aims to valorize waste generated by the fruit juice processing industry at the N’Gaous unit (composed of the orange peel, fibers, pulp, and
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The recovery of green waste and biomass presents a significant challenge in the 21st century. In this context, this study aims to valorize waste generated by the fruit juice processing industry at the N’Gaous unit (composed of the orange peel, fibers, pulp, and seeds) as an adsorbent to eliminate an anionic dye and to enhance its adsorption capacity through thermal activation at 200 °C and 400 °C. The aim is also to determine the parameters for the adsorption process including contact time (0–120 min), solution pH (2–10), initial dye concentration (50–700 mg/L), and adsorbent dosage (0.5–10 g/L). The adsorption tests showed that waste activated at 400 °C (AR400) demonstrated a higher efficiency for removing indigo carmine (IC) from an aqueous solution than waste activated at 200 °C (AR200) and unactivated waste (R). The experimental maximum adsorption capacities for IC were 70 mg/g for unactivated waste, 500 mg/g for waste activated at 200 °C, and 680 mg/g for waste activated at 400 °C. These tests were conducted under conditions of pH 2, an equilibrium time of 50 min, and an adsorbent concentration of 1 g/L. The analysis of the kinetic data revealed that the pseudo-second-order model provides the best fit for the experimental results, indicating that this mechanism predominates in the sorption of the pollutant onto the three adsorbents. In terms of adsorption isotherms, the Freundlich model was found to be the most appropriate for describing the adsorption of dye molecules on the R, AR200, and AR400 supports, owing to its high correlation coefficient. Before adsorption tests, the powder R, AR200 and AR400 were characterized by various analyses, including Fourier transform infrared (FTIR), pH zero charge points and laser granularity for structural evaluation. According to the results of these analyses, the specific surface area (SSA) of the prepared material increases with the increase in the activation temperature, which expresses the increase in the adsorption of material activated at 400 °C, compared with materials activated at 200 °C and the raw material.
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(This article belongs to the Section Surface Science)
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The Comparative Removal of Chromium and Cadmium Ions from Aqueous Solutions Using Silica Support Immobilized with 3-Aminopropyl Trimethoxysilane Salicylate
by
Kenneth O. Amanze, Janet O. Amanze, Appolinus I. C. Ehirim, Lynda C. Ngozi-Olehi, Rosemary I. Uchegbu, Glory J. Okore, Pamela I. Okeke and Christian E. Enyoh
Physchem 2025, 5(2), 20; https://doi.org/10.3390/physchem5020020 - 13 May 2025
Abstract
A 3-Amino-Propyl Trimethoxy Silane (APTS) functionalized silica was prepared and investigated. The functionalized silica showed a powerful removal behavior towards Chromium (III) [Cr (III)] and Cadmium (II) [Cd (II)] ions in aqueous solution. Different factors affecting the heavy metal ions adsorption on these
[...] Read more.
A 3-Amino-Propyl Trimethoxy Silane (APTS) functionalized silica was prepared and investigated. The functionalized silica showed a powerful removal behavior towards Chromium (III) [Cr (III)] and Cadmium (II) [Cd (II)] ions in aqueous solution. Different factors affecting the heavy metal ions adsorption on these substrates such as pH, initial concentration, contact time, and temperature were investigated. FT-IR analyses were carried out to characterize the functionalization of salicylaldehyde unto 3-aminopropyl silica. Results showed that optimum adsorption of the metal ions occurred at a pH of 7 and 6 by the pure silica and functionalized silica, respectively. Removal efficiencies of the adsorbents showed the trend: Salicylaldehyde-APTS modified > pure silica. The adsorption was described by the Langmuir adsorption isotherm. The kinetic results showed that the adsorption was described well with the pseudo second-order kinetic model. The study reveals that both pure silica and functionalized silica can be used as good adsorbents for the removal of the heavy metal pollutants from aqueous solutions and may be applied in the treatment of industrial waste waters, and they may be useful in detoxifying our already polluted environments.
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(This article belongs to the Section Kinetics and Thermodynamics)
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Open AccessArticle
The Application of Zeolites for Fixation of Cr(VI) Ions in Sediments
by
Marjana Simonič
Physchem 2025, 5(2), 19; https://doi.org/10.3390/physchem5020019 - 8 May 2025
Abstract
The aim of the study was to investigate the fixation of Cr(VI) ions from contaminated sediments using synthetic zeolite 4A and natural zeolite clinoptilolite. Parameters such as pH, contact time, adsorption mass and temperature were investigated. If the ions of the heavy metals
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The aim of the study was to investigate the fixation of Cr(VI) ions from contaminated sediments using synthetic zeolite 4A and natural zeolite clinoptilolite. Parameters such as pH, contact time, adsorption mass and temperature were investigated. If the ions of the heavy metals were mobile, they would become toxic to the environment. After sediment digestion, the initial and final concentrations of Cr(VI) were measured in sediment samples with or without zeolite. Inductively coupled plasma with optical emission spectroscopy (ICP-OES) and X-ray diffraction (XRD) were used to characterize the material. The adsorption kinetics were investigated using a pseudo-first order model, a pseudo-second order model, and an intra-particle diffusion model. The results showed that the zeolites enhanced the fixation of Cr(VI). Chemisorption was the main mechanism when using acid-modified zeolite.
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(This article belongs to the Section Kinetics and Thermodynamics)
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Open AccessArticle
Magnetron-Sputtered Amorphous Carbon Films for Aluminium Proton-Exchange-Membrane Fuel Cell Bipolar Plates
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Parnia Navabpour, Kun Zhang, Giuseppe Sanzone, Susan Field and Hailin Sun
Physchem 2025, 5(2), 18; https://doi.org/10.3390/physchem5020018 - 4 May 2025
Abstract
Aluminium is an attractive material for proton-exchange-membrane fuel cell bipolar plates as it has a much lower density than steel and is easier to form than both steel and graphite. This work focused on the development of amorphous carbon films deposited using closed-field
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Aluminium is an attractive material for proton-exchange-membrane fuel cell bipolar plates as it has a much lower density than steel and is easier to form than both steel and graphite. This work focused on the development of amorphous carbon films deposited using closed-field unbalanced magnetron sputtering (CFUBMS) in order to improve the corrosion resistance of aluminium bipolar plates and to enhance fuel cell performance and durability. Chromium and tungsten adhesion layers were used for the coatings. It was possible to achieve good electrical conductivity and high electrochemical corrosion resistance up to 70 °C on polished Aluminium alloy 6082 by tuning the deposition parameters. Coatings with a tungsten adhesion layer showed better corrosion resistance than those with a chromium adhesion layer. In situ, accelerated stress testing of single cells was performed using uncoated and coated Al6082 bipolar plates. Both coatings resulted in improved fuel cell performance compared to uncoated aluminium when used on the cathode side of the fuel cell.
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(This article belongs to the Section Electrochemistry)
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Green Synthesis of Zinc Oxide Nanoparticles with Psidium cattleianum Leaves Extracts as Reducing Agent: Influence of Extraction Method on Physicochemical and Biological Activities
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Christian Israel Padilla-Hernández, Jorge Manuel Silva-Jara, Martha Reyes-Becerril, Abril Fonseca-García, Luis Miguel Anaya-Esparza, Paulo Roberto Orozco-Sánchez, Juan José Rivera-Valdés, Mireille López-Orozco, Carlos Arnulfo Velázquez-Carriles and María Esther Macías-Rodríguez
Physchem 2025, 5(2), 17; https://doi.org/10.3390/physchem5020017 - 26 Apr 2025
Abstract
This work successfully synthesized green zinc oxide nanoparticles using extracts from strawberry guava leaves (Psidium cattleianum Sabine). Additionally, the reducing effect of the antioxidant extracts obtained through traditional techniques, such as infusion and maceration, was studied and compared against an emerging unconventional
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This work successfully synthesized green zinc oxide nanoparticles using extracts from strawberry guava leaves (Psidium cattleianum Sabine). Additionally, the reducing effect of the antioxidant extracts obtained through traditional techniques, such as infusion and maceration, was studied and compared against an emerging unconventional technology like ultrasound assisted extraction. Regarding the physical and chemical characteristics, it was found that all three systems were confined within a wavelength range of 357 to 370 nm (UV-vis) and sizes from 60 to 140 nm for the ultrasound-assisted nanoparticles (SEM), corroborated with DLS (134 ± 60 nm). Through X-ray diffraction, the hexagonal wurtzite structure was elucidated, and it was observed that ultrasound favored a higher percentage of crystallinity (98%) compared to the infusion (84%) and maceration (72%). This could be correlated with different functional groups via FTIR and with thermal events associated with thermogravimetric curves, where the total biomass weight loss was lower for nanoparticles using ultrasound extract (6.25%), followed by maceration (15.55%) and infusion (18.01%) extracts. Furthermore, these nanostructures were evaluated against clinically relevant pathogens, including Salmonella enteritidis, Staphylococcus aureus, Escherichia coli O157:H7, and Pseudomonas aeruginosa, assessing bacterial growth inhibition using the microdilution technique, and achieving inhibitions of 75%. Biofilm activity was evaluated through Congo red and crystal violet assays, where ultrasound-derived NPs proved to be good inhibitors for all pathogens. Finally, the toxicity of the nanoparticles was analyzed against peripheral blood leukocytes from goats as well as on the 3 T3-L1 cell line used in anti-obesity assays; the nanoparticles proved to be suitable in all concentrations reaching around 100% cell viability, positioning them as good candidates for diverse industrial applications that align with the principles of green chemistry towards a circular economy.
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(This article belongs to the Section Biophysical Chemistry)
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Open AccessReview
A Central Role for Troponin C Amino-Terminal α-Helix in Vertebrate Thin Filament Ca2+-Activation
by
Yun Shi, Lauren A. Blackwell, Ryan K. Schroy, B. Max Cleland, Cristina M. Risi, Michelle S. Parvatiyar, Jose R. Pinto, Vitold E. Galkin and P. Bryant Chase
Physchem 2025, 5(2), 16; https://doi.org/10.3390/physchem5020016 - 14 Apr 2025
Abstract
Troponin C (TnC) is the Ca2+-sensing subunit of troponin that is responsible for activating thin filaments in striated muscle, and, in turn, for regulating the systolic and diastolic contractile function of cardiac muscle. The secondary structure of vertebrate TnC is mainly
[...] Read more.
Troponin C (TnC) is the Ca2+-sensing subunit of troponin that is responsible for activating thin filaments in striated muscle, and, in turn, for regulating the systolic and diastolic contractile function of cardiac muscle. The secondary structure of vertebrate TnC is mainly composed of α-helices, with nine helices named sequentially, starting from the amino terminus, from N to A–H. The N-helix is a 12-residue-long α-helix located at the extreme amino terminus of the protein and is the only helical structure that does not participate in forming Ca2+-binding EF-hands. Evolutionarily, the N-helix is found only in TnC from mammalian species and most other vertebrates and is not present in other Ca2+-binding protein members of the calmodulin (CaM) family. Furthermore, the primary sequence of the N-helix differs between the genetic isoforms of the fast skeletal TnC (sTnC) and cardiac/slow skeletal TnC (cTnC). The 3D location of the N-helix within the troponin complex is also distinct between skeletal and cardiac troponin. Physical chemistry and biophysical studies centered on the sTnC N-helix demonstrate that it is crucial to the thermal stability and Ca2+ sensitivity of thin filament-regulated MgATPase activity in solution and to isometric force generation in the sarcomere. Comparable studies on the cTnC N-helix have not yet been performed despite the identification of cardiomyopathy-associated genetic variants that affect the residues of cTnC’s N-helix. Here, we review the current status of the research on TnC’s N-helix and establish future directions to elucidate its functional significance.
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(This article belongs to the Section Biophysical Chemistry)
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Open AccessArticle
Enhancing Predictive Accuracy Under Data Scarcity: Modeling Molecular Interactions to Describe Sealing Material Compatibility with Bio-Hybrid Fuels
by
Lukas Boden, Faras Brumand-Poor, Linda Pleninger and Katharina Schmitz
Physchem 2025, 5(2), 15; https://doi.org/10.3390/physchem5020015 - 8 Apr 2025
Abstract
Bio-hybrid fuels, chemically derived from sustainable raw materials and green energies, offer significant potential to reduce carbon dioxide emissions in the transport sector. However, when these fuels are used as drop-in replacements in internal combustion engines, material compatibility with common sealing materials is
[...] Read more.
Bio-hybrid fuels, chemically derived from sustainable raw materials and green energies, offer significant potential to reduce carbon dioxide emissions in the transport sector. However, when these fuels are used as drop-in replacements in internal combustion engines, material compatibility with common sealing materials is not always given. Within the cluster of excellence, “The Fuel Science Center (FSC)” at RWTH Aachen, experimental immersion tests were conducted on a limited set of fuel and sealing material combinations. Given the extensive range of possible fuel and sealing combinations, a data-based machine learning prediction framework was developed and validated to pre-select promising fuel candidates. Due to the limited number of samples, preliminary results indicate a need to expand the database. Since experimental investigations are time-consuming and costly, this work explores faster physics-motivated data generation approaches by modeling molecular interactions between fuel and sealing materials. Two modeling scales are employed. One calculates the intermolecular distance using density functional theory. The other uses Hansen solubility parameters, representing an abstract modeling of intermolecular forces. Both approaches are compared, and their limitations are assessed. Including the generated data in the prediction framework improves its accuracy.
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(This article belongs to the Section Theoretical and Computational Chemistry)
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Open AccessReview
Polystyrene–Carbon Nanotube Composites: Interaction Mechanisms, Preparation Methods, Structure, and Rheological Properties—A Review
by
Saba Yaqoob, Zulfiqar Ali, Sajjad Ali and Alberto D’Amore
Physchem 2025, 5(2), 14; https://doi.org/10.3390/physchem5020014 - 3 Apr 2025
Abstract
This review focuses on the rheological behavior of polystyrene (PS) composites reinforced with carbon nanotubes (CNTs), providing an in-depth analysis of how CNT incorporation affects the viscosity, elasticity, and flow properties of these materials. The review covers fundamental aspects of PS and CNT
[...] Read more.
This review focuses on the rheological behavior of polystyrene (PS) composites reinforced with carbon nanotubes (CNTs), providing an in-depth analysis of how CNT incorporation affects the viscosity, elasticity, and flow properties of these materials. The review covers fundamental aspects of PS and CNT structures, emphasizing their influence on the composite’s rheological properties. Key interaction mechanisms, including van der Waals forces and covalent bonding, are discussed for their role in determining material behavior. Various preparation methods, such as melt mixing, solution mixing, and in situ polymerization, are evaluated based on their impact on CNT dispersion and rheological performance. The study examines critical rheological parameters such as relative and complex viscosity, shear thinning, and elasticity, supported by theoretical models and experimental findings. The review also identifies major challenges, such as achieving uniform CNT dispersion and addressing processing limitations, while offering insights into future research directions aimed at improving the rheological performance and scalability of PS/CNT composites for advanced applications.
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(This article belongs to the Section Nanoscience)
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Enhanced Cadmium Removal by Raw Argan Shell Adsorbent: Experimental and Theoretical Investigations for Ecological Applications
by
Fatima-Zahra Abahdou, Maria Benbouzid, Khalid Bouiti, Hamid Nasrellah, Meryem Bensemlali, Najoua Labjar and Souad El Hajjaji
Physchem 2025, 5(1), 13; https://doi.org/10.3390/physchem5010013 - 19 Mar 2025
Abstract
The removal of cadmium ions (Cd2+) using raw argan shells (ArS) was optimized through experimental and theoretical studies. Adsorption experiments revealed optimal conditions at an adsorbent dose of 3.5 g, an initial Cd2+ concentration of 20 mg·L−1, and
[...] Read more.
The removal of cadmium ions (Cd2+) using raw argan shells (ArS) was optimized through experimental and theoretical studies. Adsorption experiments revealed optimal conditions at an adsorbent dose of 3.5 g, an initial Cd2+ concentration of 20 mg·L−1, and a pH of 8, achieving a maximum sorption capacity of 3.92 mg·g−1. The kinetic analysis showed that the adsorption followed a pseudo-second-order model (R2 = 0.98), and the Langmuir isotherm model predicted a maximum adsorption capacity of 4 mg·g−1. Thermodynamic analysis indicated an endothermic adsorption process, with ΔG° shifting from positive to negative as temperature increased, confirming that adsorption is favored at higher temperatures. Desorption studies demonstrated that HCl was the most effective eluting agent, achieving a desorption efficiency of 90.02%, followed by HNO3 (76.65%) and CH3COOH (71.59%). The varying desorption efficiencies were attributed to differences in acid strength and ionic interactions with Cd2+. This study demonstrates the potential of raw argan shells as an efficient, reusable, and sustainable biosorbent for cadmium removal, offering a promising solution for water treatment and environmental remediation.
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(This article belongs to the Section Kinetics and Thermodynamics)
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Random Forest-Based Machine Learning Model Design for 21,700/5 Ah Lithium Cell Health Prediction Using Experimental Data
by
Sid-Ali Amamra
Physchem 2025, 5(1), 12; https://doi.org/10.3390/physchem5010012 - 16 Mar 2025
Cited by 1
Abstract
In this research, the use of machine learning techniques for predicting the state of health (SoH) of 5 Ah—21,700 lithium-ion cells were explored; data from an experimental aging test were used to build the prediction model. The main objective of this work is
[...] Read more.
In this research, the use of machine learning techniques for predicting the state of health (SoH) of 5 Ah—21,700 lithium-ion cells were explored; data from an experimental aging test were used to build the prediction model. The main objective of this work is to develop a robust model for battery health estimation, which is crucial for enhancing the lifespan and performance of lithium-ion batteries in different applications, such as electric vehicles and energy storage systems. Two machine learning models: support vector regression (SVR) and random forest (RF) were designed and evaluated. The random forest model, which is a novel strategy for SoH prediction application, was trained using experimental features, including current (A), potential (V), and temperature (°C), and tuned through a grid search for performance optimization. The developed models were evaluated using two performance metrics, including R2 and root mean squared error (RMSE). The obtained results show that the random forest model outperformed the SVR model, achieving an R2 of 0.92 and an RMSE of 0.06, compared to an R2 of 0.85 and an RMSE of 0.08 for SVR. These findings demonstrate that random forest is an effective and robust strategy for SoH prediction, offering a promising alternative to existing SoH monitoring strategies.
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(This article belongs to the Collection Batteries Beyond Mainstream)
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Morphological Engineering of Battery-Type Cobalt Oxide Electrodes for High-Performance Supercapacitors
by
Boddu Haritha, Mudda Deepak, Obili M. Hussain and Christian M. Julien
Physchem 2025, 5(1), 11; https://doi.org/10.3390/physchem5010011 - 14 Mar 2025
Abstract
Nanomaterials have attracted significant attention in recent decades for their diverse applications, including energy storage devices like supercapacitors. Among these, cobalt oxide (Co3O4) nanostructures stand out due to their high theoretical capacitance, unique electrical properties, and tunable morphology. This
[...] Read more.
Nanomaterials have attracted significant attention in recent decades for their diverse applications, including energy storage devices like supercapacitors. Among these, cobalt oxide (Co3O4) nanostructures stand out due to their high theoretical capacitance, unique electrical properties, and tunable morphology. This study explores the hydrothermal synthesis of Co3O4, revealing that the molar ratio of cobalt nitrate to potassium hydroxide significantly influences the morphology, crystal structure, and electrochemical performance. An optimized 1:1 molar ratio (COK 11) yielded well-defined cubic nanostructures with uniform elemental distribution, as confirmed by SEM, TEM, and EDS analyses. Structural characterization through XRD, XPS, and FTIR validated the formation of the Co3O4 spinel phase with distinctive lattice and surface oxygen features. Electrochemical property analysis demonstrated the superior performance of the COK 11 electrode, achieving a high specific capacity of 825 ± 3 F/g at a current density of 1 A/g, a rate capability of 56.88%, and excellent cycle stability of 88% at 3 A/g after 10,000 cycles. These properties are attributed to the nano-cubic morphology and interconnected porosity, which enhanced ion transport and active surface area. This study highlights the importance of synthesis parameters in tailoring nanomaterials for energy storage, establishing COK 11 as a promising candidate for next-generation high-performance supercapacitor applications.
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(This article belongs to the Collection Batteries Beyond Mainstream)
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Open AccessReview
Comprehensive Review of Wide-Bandgap (WBG) Devices: SiC MOSFET and Its Failure Modes Affecting Reliability
by
Ghulam Akbar, Alessio Di Fatta, Giuseppe Rizzo, Guido Ala, Pietro Romano and Antonino Imburgia
Physchem 2025, 5(1), 10; https://doi.org/10.3390/physchem5010010 - 3 Mar 2025
Abstract
Silicon carbide (SiC) MOSFETs, as a member of the emerging technology of wide-bandgap (WBG) semiconductors, are transforming high-power and high-temperature applications due to their superior electrical and thermal properties. Their potential to outperform traditional silicon-based devices, particularly in terms of efficiency and operational
[...] Read more.
Silicon carbide (SiC) MOSFETs, as a member of the emerging technology of wide-bandgap (WBG) semiconductors, are transforming high-power and high-temperature applications due to their superior electrical and thermal properties. Their potential to outperform traditional silicon-based devices, particularly in terms of efficiency and operational stability, has made them a popular choice for power electronics. However, reliability issues about numerous failure types, including gate-oxide degradation, threshold voltage instability, and body diode degeneration, remain serious challenges. This article critically evaluates the key failure mechanisms that affect SiC MOSFET reliability and their impact on device performance. Furthermore, this paper discusses current advances in SiC technology, including both improvements and continued dependability difficulties. Key areas of future study are suggested, with an emphasis on improved material characterization, thermal management, and creative device architecture to improve SiC MOSFET performance and long-term reliability. The insights presented will help to improve the design and testing processes required for SiC MOSFETs’ widespread use in critical high-power applications.
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(This article belongs to the Section Electrochemistry)
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Exploring the Role of pH and Solar Light-Driven Decontamination with Singlet Oxygen in Removing Emerging Pollutants from Agri-Food Effluents: The Case of Acetamiprid
by
Víctor Fabregat
Physchem 2025, 5(1), 9; https://doi.org/10.3390/physchem5010009 - 22 Feb 2025
Cited by 1
Abstract
Previously synthesized and tested water-dispersible photoactive polymeric microparticles have been employed as heterogenous photosensitizers to evaluate their performance in generating singlet oxygen through direct solar irradiation. This study utilizes these photocatalysts for the degradation of Acetamiprid in IWWTP wastewater effluents from the Agri-food
[...] Read more.
Previously synthesized and tested water-dispersible photoactive polymeric microparticles have been employed as heterogenous photosensitizers to evaluate their performance in generating singlet oxygen through direct solar irradiation. This study utilizes these photocatalysts for the degradation of Acetamiprid in IWWTP wastewater effluents from the Agri-food industry, exploring, in addition to direct or simulated solar irradiation, the influence of pH on the photooxidation process. Over a thousand emerging pollutants, including pesticides like Acetamiprid, have been detected in aquatic environments in recent years, posing challenges due to the limitations of current wastewater treatment technologies. The developed method is particularly effective under basic or slightly basic conditions, aligning with the natural pH of wastewater and addressing a limitation of conventional Acetamiprid degradation methods, which typically require medium acidification to be effective. Polymers P3 and P4 exhibited high photocatalytic activity, achieving over 99% degradation of Acetamiprid through oxidation via singlet oxygen generated by Rose Bengal supported on the polymer matrix, while maintaining catalytic efficiency across multiple cycles. The results confirm that Acetamiprid removal from industrial wastewater via direct solar irradiation is feasible, though constrained by the availability of sufficient effective sunlight hours.
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(This article belongs to the Section Photophysics, Photochemistry and Photobiology)
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Molecular Determinants for the Binding of the Highly Infectious SARS-CoV-2 Omicron (BA.1) Variant to the Human ACE2 Receptor
by
Majed S. Aljohani, Pawan Bhatta and Xiche Hu
Physchem 2025, 5(1), 8; https://doi.org/10.3390/physchem5010008 - 20 Feb 2025
Cited by 1
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of COVID-19, continually undergoes mutation, leading to variants with altered pathogenicity and transmissibility. The Omicron variant (B.1.1.529), first identified in South Africa in 2021, has become the dominant strain worldwide. It harbors approximately
[...] Read more.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of COVID-19, continually undergoes mutation, leading to variants with altered pathogenicity and transmissibility. The Omicron variant (B.1.1.529), first identified in South Africa in 2021, has become the dominant strain worldwide. It harbors approximately 50 mutations compared to the original strain, with 15 located in the receptor-binding domain (RBD) of the spike protein that facilitates viral entry via binding to the human angiotensin-converting enzyme 2 (ACE2) receptor. How do these mutated residues modulate the intermolecular interactions and binding affinity between the RBD and ACE2? This is a question of great theoretical importance and practical implication. In this study, we employed quantum chemical calculations at the B2PLYP-D3/def2-TZVP level of theory to investigate the molecular determinants governing Omicron’s ACE2 interaction. Comparative analysis of the Omicron and wild-type RBD–ACE2 interfaces revealed that mutations including S477N, Q493R, Q498R, and N501Y enhance binding through the formation of bifurcated hydrogen bonds, π–π stacking, and cation–π interactions. These favorable interactions counterbalance such destabilizing mutations as K417N, G446S, G496S, and Y505H, which disrupt salt bridges and hydrogen bonds. Additionally, allosteric effects improve the contributions of non-mutated residues (notably A475, Y453, and F486) via structural realignment and novel hydrogen bonding with ACE2 residues such as S19, leading to an overall increase in the electrostatic and π-system interaction energy. In conclusion, our findings provide a mechanistic basis for Omicron’s increased infectivity and offer valuable insights for the development of targeted antiviral therapies. Moreover, from a methodological perspective, we directly calculated mutation-induced binding energy changes at the residue level using advanced quantum chemical methods rather than relying on the indirect decomposition schemes typical of molecular dynamics-based free energy analyses. The strong correlation between calculated energy differences and experimental deep mutational scanning (DMS) data underscores the robustness of the theoretical framework in predicting the effects of RBD mutations on ACE2 binding affinity. This demonstrates the potential of quantum chemical methods as predictive tools for studying mutation-induced changes in protein–protein interactions and guiding rational therapeutic design.
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(This article belongs to the Section Theoretical and Computational Chemistry)
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Synthesis and Characterization of Eco-Friendly Nanocomposites Using Galactomannan and Organomodified Montmorillonite
by
Razika Saihi, Lahcene Souli, Salem Fouad Chabira, Yazid Derouiche and Ulrich Maschke
Physchem 2025, 5(1), 7; https://doi.org/10.3390/physchem5010007 - 11 Feb 2025
Abstract
Galactomannan/organomodified montmoriollonite (G1M/OM-MMT) nanocomposites and G2M/OM-MMT nanocomposites were biosynthesized using galactomannan (GM) and organomodified montmorillonite (OM-MMT) with cetyltrimethylammonium bromide (CTAB, 10−2 M) designed for antioxidant activities. Furthermore, galactomannan (GM) was isolated from fruit rind of Punica granatum grown
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Galactomannan/organomodified montmoriollonite (G1M/OM-MMT) nanocomposites and G2M/OM-MMT nanocomposites were biosynthesized using galactomannan (GM) and organomodified montmorillonite (OM-MMT) with cetyltrimethylammonium bromide (CTAB, 10−2 M) designed for antioxidant activities. Furthermore, galactomannan (GM) was isolated from fruit rind of Punica granatum grown in the Djelfa region, in Algeria, and the nanoclay used in this work was an Algerian montmorillonite. Two different types of nanocomposites were synthetized using different amounts of GM and OM-MMT (w/w) [GM1/OM-MMT (0.5:1) and GM2/OM-MMT (0.5:2)] via a solution interaction method. FTIR analysis confirmed the intercalation of GM in the interlayer of OM-MMT. Moreover, X-ray diffraction (XRD) showed that the interlayer space of OM-MMT was increased from 124.6 nm to 209.9 nm, and regarding the intercalation of GM in the OM-MMT interlayers, scanning electron microscopy (SEM) and energy-dispersive X-ray (DEX) confirmed the intercalated structure of the nanocomposites, while thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) improved the thermal stability of the synthesized bionanocomposites. The antioxidant activities of the GM1/OM-MMT nanocomposites and GM2/OM-MMT nanocomposites were evaluated with a spectrophotometer and DPPH (1,1-diphenyl-2-picrylhydrazine) radical scavenging assay. GM1/OM-MMT nanocomposites and GM2/OM-MMT nanocomposites gave good antioxidant activity. Indeed, GM1/OM-MMT had an IC50 of 0.19 mg/mL and GM2/OM-MMT an IC50 of 0.28 mg/mL.
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(This article belongs to the Section Nanoscience)
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Open AccessArticle
Cost-Effective Method for Dissolved Oxygen Sensing with Electrodeposited n-Cu2O Thin-Film Semiconductors
by
H. E. Wijesooriya, J. A. Seneviratne, K. M. D. C. Jayathilaka, W. T. R. S. Fernando, P. L. A. K. Piyumal, A. L. A. K. Ranaweera, S. R. D. Kalingamudali, L. S. R. Kumara, O. Seo, O. Sakata and R. P. Wijesundera
Physchem 2025, 5(1), 6; https://doi.org/10.3390/physchem5010006 - 8 Feb 2025
Abstract
Dissolved oxygen (DO) is a crucial parameter in water quality monitoring because it directly affects the health of aquatic ecosystems. This study explored electrodeposited Cu2O thin-film semiconductors for DO sensing. Cu2O was chosen for its low cost, eco-friendliness, and
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Dissolved oxygen (DO) is a crucial parameter in water quality monitoring because it directly affects the health of aquatic ecosystems. This study explored electrodeposited Cu2O thin-film semiconductors for DO sensing. Cu2O was chosen for its low cost, eco-friendliness, and non-toxic nature. Cu2O films were electrodeposited on titanium (Ti) substrates using an acetate bath (0.1 M sodium acetate and 0.01 M cupric acetate) at −200 mV versus Ag/AgCl for 30 min, with a bath temperature of 55 °C, stirred at 50 rpm. The bath pH was systematically adjusted from 5.8 to 6.8 in 0.2 steps using NaOH and Acetic acid. A range of analyses including synchrotron X-ray diffraction (SXRD), scanning electron microscopy (SEM), surface wettability, capacitance–voltage (C-V), Raman spectroscopy, Fourier-transform infrared (FTIR) spectrum, and Electrochemical Impedance Spectroscopy (EIS) was performed to assess their properties and sensing performance. The results showed that Cu2O films deposited at pH 6.4 exhibited optimal performance for DO sensing, with a strong linear response, marking this pH, deposition time, and temperature as ideal for creating effective DO sensors. This study introduces a novel, cost-effective approach to dissolved oxygen sensing using electrodeposited n-Cu2O thin-film semiconductors, marking the first application of this material in such sensors and showcasing its potential for scalable and environmentally sustainable sensing technologies.
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(This article belongs to the Section Electrochemistry)
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Artificial Neural Networks for the Simulation and Modeling of the Adsorption of Fluoride Ions with Layered Double Hydroxides
by
Julio Cesar Estrada-Moreno, Eréndira Rendón-Lara, María de la Luz Jiménez-Núñez and Jacob Josafat Salazar Rábago
Physchem 2025, 5(1), 5; https://doi.org/10.3390/physchem5010005 - 23 Jan 2025
Abstract
Adsorption is a complex process since it is affected by multiple variables related to the physicochemical properties of the adsorbate, the adsorbent and the interface; therefore, to understand the adsorption process in batch systems, kinetics, isotherms empiric models are commonly used. On the
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Adsorption is a complex process since it is affected by multiple variables related to the physicochemical properties of the adsorbate, the adsorbent and the interface; therefore, to understand the adsorption process in batch systems, kinetics, isotherms empiric models are commonly used. On the other hand, artificial neural networks (ANNs) have proven to be useful in solving a wide variety of complex problems in science and engineering due to their combination of computational efficiency and precision in the results; for this reason, in recent years, ANNs have begun to be used for describing adsorption processes. In this work, we present an ANN model of the adsorption of fluoride ions in water with layered double hydroxides (LDHs) and its comparison with empirical kinetic adsorption models. LHD was synthesized and characterized using X-Ray diffraction, FT-Infrared spectroscopy, BET analyses and zero point of charge. Fluoride ion adsorption was evaluated under different experimental conditions, including contact time, initial pH and initial fluoride ion concentration. A total of 262 experiments were conducted, and the resulting data were used for training and testing the ANN model. The results indicate that the ANN can accurately forecast the adsorption conditions with a determination coefficient of 0.9918.
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(This article belongs to the Section Application of New Technologies: Artificial Intelligence, Virtual Reality, Quantum Computing and Machine Learning)
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On the Sufficiency of a Single Hidden Layer in Feed-Forward Neural Networks Used for Machine Learning of Materials Properties
by
Ye Min Thant, Sergei Manzhos, Manabu Ihara and Methawee Nukunudompanich
Physchem 2025, 5(1), 4; https://doi.org/10.3390/physchem5010004 - 16 Jan 2025
Cited by 1
Abstract
Feed-forward neural networks (NNs) are widely used for the machine learning of properties of materials and molecules from descriptors of their composition and structure (materials informatics) as well as in other physics and chemistry applications. Often, multilayer (so-called “deep”) NNs are used. Considering
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Feed-forward neural networks (NNs) are widely used for the machine learning of properties of materials and molecules from descriptors of their composition and structure (materials informatics) as well as in other physics and chemistry applications. Often, multilayer (so-called “deep”) NNs are used. Considering that universal approximator properties hold for single-hidden-layer NNs, we compare here the performance of single-hidden-layer NNs (SLNN) with that of multilayer NNs (MLNN), including those previously reported in different applications. We consider three representative cases: the prediction of the band gaps of two-dimensional materials, prediction of the reorganization energies of oligomers, and prediction of the formation energies of polyaromatic hydrocarbons. In all cases, results as good as or better than those obtained with an MLNN could be obtained with an SLNN, and with a much smaller number of neurons. As SLNNs offer a number of advantages (including ease of construction and use, more favorable scaling of the number of nonlinear parameters, and ease of the modulation of properties of the NN model by the choice of the neuron activation function), we hope that this work will entice researchers to have a closer look at when an MLNN is genuinely needed and when an SLNN could be sufficient.
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(This article belongs to the Section Application of New Technologies: Artificial Intelligence, Virtual Reality, Quantum Computing and Machine Learning)
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The Modeling of Perovskite Materials CsPbX3 (X = I, Br) by Changing the Concentration of Halide: Experimental and DFT Study
by
Alicja Mikłas, Zbigniew Starowicz, Marek Lipiński, Marek J. Wójcik, Takahito Nakajima and Mateusz Z. Brela
Physchem 2025, 5(1), 3; https://doi.org/10.3390/physchem5010003 - 7 Jan 2025
Cited by 1
Abstract
In recent years, perovskites have quickly gained popularity in applications related to photonic devices and in photovoltaic applications. Over the last several years, the efficiency of photovoltaic (PV) cells based on perovskites has matched the efficiency of PV cells based on silicon. CsPbBr
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In recent years, perovskites have quickly gained popularity in applications related to photonic devices and in photovoltaic applications. Over the last several years, the efficiency of photovoltaic (PV) cells based on perovskites has matched the efficiency of PV cells based on silicon. CsPbBr3 perovskite is gaining more and more popularity, but due to the too large band gap value, its use in photovoltaics is difficult. Another perovskite, very intensively researched and giving hope for further development of photovoltaics, is CsPbI3. The CsPbI3 band gap is smaller than the CsPbBr3 band gap and more suitable for photovoltaic applications. However, CsPbI3 is unstable under the conditions of solar cell operation. To reduce the band gap value and increase the perovskite stability, very intensive research, both theoretical and experimental, is devoted to structures with mixed halides, i.e., a mixture of bromine and iodine with the general formula CsPbBrxI3−x. Computational methods based on DFT have been successfully used for many years to determine the parameters and properties of materials. The use of computational methods significantly reduces the costs of the research performed compared to experimental techniques. The aim of this work is to understand the band gap changes based on DFT calculations as well as XRD and UV-Vis experiments for CsPbBr3, CsPbI3, and CsPbBrxI3x perovskites.
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(This article belongs to the Section Solid-State Chemistry and Physics)
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