Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.09.001
Bingsong Yan , Yuanjie Zhang , Yizhong Lu, Zongming Liu, Jinkai Li
Total antioxidant capacity (TAC) quantification is pivotal for biomedical diagnostics and food quality control. Herein, we developed a smartphone-integrated colorimetric platform leveraging a Fe-Mn dual-single-atom nanozyme (Fe/Mn-N-C) with enhanced peroxidase-like activity. Density functional theory calculations revealed that the unique diatomic synergy reduced the energy barrier during the catalytic process, thus endowing Fe/Mn-N-C with superior peroxidase-like activity. The inhibition mechanism of different types of antioxidants on the color reaction was investigated. The system quantified AA via antioxidant-induced suppression of oxTMB formation and applied successfully to the TAC detection of several fruit juices and commercial beverages. This work provided a new perspective for designing advanced single-atom nanozyme and developed a low-cost and easy-to operate TAC detection strategy with good sensitivity and specificity.
{"title":"Boosting peroxidase-like activity of Fe/Mn-N-C dual-single-atom nanozyme for colorimetric assay of total antioxidant capacity","authors":"Bingsong Yan , Yuanjie Zhang , Yizhong Lu, Zongming Liu, Jinkai Li","doi":"10.1016/j.chphma.2025.09.001","DOIUrl":"10.1016/j.chphma.2025.09.001","url":null,"abstract":"<div><div>Total antioxidant capacity (TAC) quantification is pivotal for biomedical diagnostics and food quality control. Herein, we developed a smartphone-integrated colorimetric platform leveraging a Fe-Mn dual-single-atom nanozyme (Fe/Mn-N-C) with enhanced peroxidase-like activity. Density functional theory calculations revealed that the unique diatomic synergy reduced the energy barrier during the catalytic process, thus endowing Fe/Mn-N-C with superior peroxidase-like activity. The inhibition mechanism of different types of antioxidants on the color reaction was investigated. The system quantified AA via antioxidant-induced suppression of oxTMB formation and applied successfully to the TAC detection of several fruit juices and commercial beverages. This work provided a new perspective for designing advanced single-atom nanozyme and developed a low-cost and easy-to operate TAC detection strategy with good sensitivity and specificity.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 83-89"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Membrane technology is characterized by its low environmental impact, low energy consumption, and outstanding separation efficiency, making it a very promising alternative to other wastewater treatment processes. Ceramic membranes offer numerous advantages, including high thermal and chemical stability, high mechanical strength, outstanding durability, and excellent resistance to fouling. Recently, a great deal of research has gone into the manufacture of ceramic membranes with modified properties by varying the raw materials used. Choosing the right raw materials plays an essential role not only in optimizing membrane performance but also in reducing costs. This paper briefly describes raw material sources, characterization techniques, the different preparation methods used to manufacture ceramic membranes, and drying and sintering temperature. The paper also examines in detail the role of ceramic membranes in microfiltration and ultrafiltration processes for the treatment of water and wastewater with high concentrations of oils, chemical oxygen demand, turbidity, total suspended solids, and heavy metals. This mainly includes treatment of oily wastewater, textile effluent, tannery and dairy wastewater, paper industry wastewater, metal ion removal, bacteria and virus separation, and seawater treatment.
{"title":"Low-cost ceramic membranes: Manufacturing methods, cost analysis and application in water and wastewater treatment: A review","authors":"Salek Lagdali , Mohamed El-Habacha , Mohammed Benjelloun , Mohamed Lasfar , Guellaa Mahmoudy , Abdelkader Dabagh , Youssef Miyah , Soulaiman Iaich , Mohamed Zerbet","doi":"10.1016/j.chphma.2025.08.002","DOIUrl":"10.1016/j.chphma.2025.08.002","url":null,"abstract":"<div><div>Membrane technology is characterized by its low environmental impact, low energy consumption, and outstanding separation efficiency, making it a very promising alternative to other wastewater treatment processes. Ceramic membranes offer numerous advantages, including high thermal and chemical stability, high mechanical strength, outstanding durability, and excellent resistance to fouling. Recently, a great deal of research has gone into the manufacture of ceramic membranes with modified properties by varying the raw materials used. Choosing the right raw materials plays an essential role not only in optimizing membrane performance but also in reducing costs. This paper briefly describes raw material sources, characterization techniques, the different preparation methods used to manufacture ceramic membranes, and drying and sintering temperature. The paper also examines in detail the role of ceramic membranes in microfiltration and ultrafiltration processes for the treatment of water and wastewater with high concentrations of oils, chemical oxygen demand, turbidity, total suspended solids, and heavy metals. This mainly includes treatment of oily wastewater, textile effluent, tannery and dairy wastewater, paper industry wastewater, metal ion removal, bacteria and virus separation, and seawater treatment.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 22-49"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.10.001
Adel Szerlauth , Shivesh Anand , Imre Szenti , Menglin Chen , Mingdong Dong , Zoltán Kónya , István Szilágyi
The excess amount of reactive oxygen species (ROS) is a crucial problem in health and in many industrial processes. Nanozymes of antioxidant enzyme mimicking features are promising ROS scavengers, however, their formulation is challenging. This work focuses on the development of a ROS decomposing polymer mesh by immobilization of Cu(II) containing layered double hydroxide (CMA3) nanozymes on the surface of polycaprolactone (PCL) membranes prepared by the electrospinning method. The CMA3 nanoparticles were electrosprayed on PCL meshes resulting in the formation of nanozyme ring patterns. The amount of immobilized CMA3 was proportional to the flow rate during electrospraying, while the interfacial spider web-like structure was not significantly affected by this parameter. The obtained PCL-CMA3 composite materials showed remarkable superoxide radical anion scavenging activity. Such a decoration of the PCL mesh with CMA3 provides a possible solution for antioxidant nanozyme formulation for biomedical and industrial applications combatting the overproduction of ROS molecules.
{"title":"Layered double hydroxide nanozyme decorated polycaprolactone membranes as superoxide radical scavengers","authors":"Adel Szerlauth , Shivesh Anand , Imre Szenti , Menglin Chen , Mingdong Dong , Zoltán Kónya , István Szilágyi","doi":"10.1016/j.chphma.2025.10.001","DOIUrl":"10.1016/j.chphma.2025.10.001","url":null,"abstract":"<div><div>The excess amount of reactive oxygen species (ROS) is a crucial problem in health and in many industrial processes. Nanozymes of antioxidant enzyme mimicking features are promising ROS scavengers, however, their formulation is challenging. This work focuses on the development of a ROS decomposing polymer mesh by immobilization of Cu(II) containing layered double hydroxide (CMA3) nanozymes on the surface of polycaprolactone (PCL) membranes prepared by the electrospinning method. The CMA3 nanoparticles were electrosprayed on PCL meshes resulting in the formation of nanozyme ring patterns. The amount of immobilized CMA3 was proportional to the flow rate during electrospraying, while the interfacial spider web-like structure was not significantly affected by this parameter. The obtained PCL-CMA3 composite materials showed remarkable superoxide radical anion scavenging activity. Such a decoration of the PCL mesh with CMA3 provides a possible solution for antioxidant nanozyme formulation for biomedical and industrial applications combatting the overproduction of ROS molecules.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 100-106"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.09.003
Krishna Prasad Rajan , Mohammed Rafic , Selvin P. Thomas
The degradation kinetics of polypropylene (PP) composites reinforced with titanium dioxide (TiO₂) microparticles were investigated using various kinetic models. The composites were prepared through a twin-screw extrusion process by varying the filler loading up to 30 wt%. The thermal degradation studies were conducted by using a thermogravimetric analyzer (TGA) at four different heating rates. The activation energies of the degradation of the composites were calculated using different model equations such as Friedman, Kissinger-Akahira-Sunnose (KAS), Ozawa-Flynn, Wall (OFW), and Starink. The Horowitz and Metzger method revealed an increasing trend in activation energy with higher filler loadings, attributed to enhanced barrier properties, improved dispersion, increased thermal stability, and the formation of protective layers. The Coats-Redfern method indicated a transition in the thermal degradation mechanism from the contracting sphere model to the contracting cylinder model with the incorporation of TiO2. The Criado model highlighted a shift from the Avrami–Erofeev equation (A2 mechanism) to the power law-contracting cylinder mechanism (R2) in PP/TiO₂ composites, driven by improved nucleation and growth, filler-matrix interactions, and barrier effects. These findings demonstrate that the incorporation of TiO₂ particles significantly enhances the thermal stability and alters the degradation mechanisms of PP composites, providing valuable insights for the development of advanced composite materials with improved thermal properties.
{"title":"Thermal degradation kinetic studies of polypropylene (PP)/titanium dioxide (TiO2) composites","authors":"Krishna Prasad Rajan , Mohammed Rafic , Selvin P. Thomas","doi":"10.1016/j.chphma.2025.09.003","DOIUrl":"10.1016/j.chphma.2025.09.003","url":null,"abstract":"<div><div>The degradation kinetics of polypropylene (PP) composites reinforced with titanium dioxide (TiO<sub>₂</sub>) microparticles were investigated using various kinetic models. The composites were prepared through a twin-screw extrusion process by varying the filler loading up to 30 wt%. The thermal degradation studies were conducted by using a thermogravimetric analyzer (TGA) at four different heating rates. The activation energies of the degradation of the composites were calculated using different model equations such as Friedman, Kissinger-Akahira-Sunnose (KAS), Ozawa-Flynn, Wall (OFW), and Starink. The Horowitz and Metzger method revealed an increasing trend in activation energy with higher filler loadings, attributed to enhanced barrier properties, improved dispersion, increased thermal stability, and the formation of protective layers. The Coats-Redfern method indicated a transition in the thermal degradation mechanism from the contracting sphere model to the contracting cylinder model with the incorporation of TiO<sub>2</sub>. The Criado model highlighted a shift from the Avrami–Erofeev equation (A<sub>2</sub> mechanism) to the power law-contracting cylinder mechanism (R<sub>2</sub>) in PP/TiO₂ composites, driven by improved nucleation and growth, filler-matrix interactions, and barrier effects. These findings demonstrate that the incorporation of TiO₂ particles significantly enhances the thermal stability and alters the degradation mechanisms of PP composites, providing valuable insights for the development of advanced composite materials with improved thermal properties.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 118-132"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alzheimer's disease (AD) is closely linked to the accumulation of amyloid-beta peptides (Aβ), which impair synaptic plasticity and contribute to cognitive decline. Among the fragments of Aβ, the CT16 peptide (the equivalent of Aβ16, derived from soluble amyloid precursor protein α, sAPPα) has been shown to interact with the α7 nicotinic acetylcholine receptor (α7nAChR), potentially enhancing synaptic plasticity. However, the concentration-dependent modulation of CT16 on α7nAChR and its underlying mechanisms remain poorly understood. We employ molecular dynamics simulations to investigate how varying concentrations of CT16 affect the conformation and function of the α7nAChR, and establishes the proportional relationship between CT16 concentration and α7nAChR receptor function regulation at the molecular level, finding a stoichiometric ratio of 1:3 for maximum activation of α7nAChR by CT16, and establishing the first demonstration that the constriction geometry of the pore within extracellular domain (specifically its minimal cross-sectional area) serves as the dominant structural determinant for ion permeation pathways at stoichiometric CT16:α7nAChR binding (1:1 ratio), a phenomenon contrasting sharply with scenarios at higher ratios (CT16:α7nAChR > 1:1). The presence of CT16 not only induces significant conformational changes, stabilizes specific receptor regions, but also modulates the ion channel's pore geometry in a concentration-dependent manner. These findings shed light on the potential role of CT16 in regulating synaptic plasticity and offer theoretical insights into its dual role as a positive allosteric modulator at low concentrations and an inhibitor at higher concentrations, which may have implications for therapeutic strategies targeting α7nAChR in AD and other neurodegenerative diseases.
{"title":"Deciphering the concentration-dependent modulation effect of CT16 on the human α7 nicotinic receptor: Insights from molecular dynamics simulation","authors":"Chuanbo Wang, Jinfei Mei, Mengke Jia, Sajjad Ahmad, Zijian Liu, Hongqi Ai","doi":"10.1016/j.chphma.2025.07.001","DOIUrl":"10.1016/j.chphma.2025.07.001","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is closely linked to the accumulation of amyloid-beta peptides (Aβ), which impair synaptic plasticity and contribute to cognitive decline. Among the fragments of Aβ, the CT16 peptide (the equivalent of Aβ16, derived from soluble amyloid precursor protein α, sAPPα) has been shown to interact with the α7 nicotinic acetylcholine receptor (α7nAChR), potentially enhancing synaptic plasticity. However, the concentration-dependent modulation of CT16 on α7nAChR and its underlying mechanisms remain poorly understood. We employ molecular dynamics simulations to investigate how varying concentrations of CT16 affect the conformation and function of the α7nAChR, and establishes the proportional relationship between CT16 concentration and α7nAChR receptor function regulation at the molecular level, finding a stoichiometric ratio of 1:3 for maximum activation of α7nAChR by CT16, and establishing the first demonstration that the constriction geometry of the pore within extracellular domain (specifically its minimal cross-sectional area) serves as the dominant structural determinant for ion permeation pathways at stoichiometric CT16:α7nAChR binding (1:1 ratio), a phenomenon contrasting sharply with scenarios at higher ratios (CT16:α7nAChR > 1:1). The presence of CT16 not only induces significant conformational changes, stabilizes specific receptor regions, but also modulates the ion channel's pore geometry in a concentration-dependent manner. These findings shed light on the potential role of CT16 in regulating synaptic plasticity and offer theoretical insights into its dual role as a positive allosteric modulator at low concentrations and an inhibitor at higher concentrations, which may have implications for therapeutic strategies targeting α7nAChR in AD and other neurodegenerative diseases.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 58-70"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.10.002
Sahana Nagarakere Chandranna , Vinayakprasanna N Hegde , N C Sandhya , B C Hemaraju , Pradeep T M
Zinc oxide/Copper oxide (ZnO/CuO) nanocomposites (NCs) have gained substantial importance due to their synergistic structural, electrical, optical and photocatalytic properties. In this study, ZnO/CuO NCs were synthesized using a green solution combustion method with lemon extract as fuel. X-ray diffraction (XRD) confirmed the formation of highly crystalline ZnO and CuO phases, while scanning electron microscopy (SEM) revealed an agglomerated morphology. UV–visible (UV–Vis) spectroscopy indicated an optical bandgap of 3.27 eV and photoluminescence (PL) analysis demonstrated strong near-band-edge and defect-related emissions. Dielectric studies highlighted superior charge storage capabilities, making these materials promising for energy storage applications. Photocatalytic investigation on crystal violet dye degradation under visible light showed an 83% efficiency at neutral pH, emphasizing their environmental remediation potential. The ZnO/CuO heterostructure facilitates enhanced charge separation and light absorption, boosting performance in opto-electronic devices. This study provides a comprehensive evaluation of ZnO/CuO NCs, positioning them as multifunctional materials for sustainable energy, environmental and technological applications.
{"title":"Green synthesised ZnO/CuO nanocomposites for energy storage, environmental remediation and optoelectronic applications","authors":"Sahana Nagarakere Chandranna , Vinayakprasanna N Hegde , N C Sandhya , B C Hemaraju , Pradeep T M","doi":"10.1016/j.chphma.2025.10.002","DOIUrl":"10.1016/j.chphma.2025.10.002","url":null,"abstract":"<div><div>Zinc oxide/Copper oxide (ZnO/CuO) nanocomposites (NCs) have gained substantial importance due to their synergistic structural, electrical, optical and photocatalytic properties. In this study, ZnO/CuO NCs were synthesized using a green solution combustion method with lemon extract as fuel. X-ray diffraction (XRD) confirmed the formation of highly crystalline ZnO and CuO phases, while scanning electron microscopy (SEM) revealed an agglomerated morphology. UV–visible (UV–Vis) spectroscopy indicated an optical bandgap of 3.27 eV and photoluminescence (PL) analysis demonstrated strong near-band-edge and defect-related emissions. Dielectric studies highlighted superior charge storage capabilities, making these materials promising for energy storage applications. Photocatalytic investigation on crystal violet dye degradation under visible light showed an 83% efficiency at neutral pH, emphasizing their environmental remediation potential. The ZnO/CuO heterostructure facilitates enhanced charge separation and light absorption, boosting performance in opto-electronic devices. This study provides a comprehensive evaluation of ZnO/CuO NCs, positioning them as multifunctional materials for sustainable energy, environmental and technological applications.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 107-117"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.06.002
Kamal Kumar , Abhishek Dhasmana , Nora H. de Leeuw , Jost Adam , Abhishek K. Mishra
Designing a highly reactive adsorbent material for the catalytic conversion of carbon dioxide (CO2) into valuable products to help ameliorate climate change and address the decreasing availability of fossil fuels is a widely explored application of two-dimensional (2D) nanomaterials. Herein, we present a 2D graphene-like monolayer (ML) of germanium (Ge) and carbon (C) atoms (2D GeC ML) for highly efficient CO2 adsorption and activation. We have employed first-principles calculations based on the density functional theory (DFT) to investigate the adsorption behavior of CO2 molecules at pristine GeC MLs and MLs containing defects/vacancies (C-vacancy VC, Ge-vacancy VGe, and combined Ge- and C-vacancies VGe/C). We present a detailed description of the nature of the interaction and the mechanism of CO2 conversion via in-depth projected densities of states, electronic band structures, charge density analysis, and Bader charge transfer analysis. The results show that CO2 molecule weakly binds with the 2D GeC ML, with an adsorption energy (Eads) of only −0.13 eV, rendering 2D GeC ML unsuitable for the reduction of CO2. In contrast, CO2 gas molecules show strong chemisorption on vacancy-defected GeC MLs with significant Bader charge transfer. The CO2@GeC_VGe ML system displays a maximum Eads of −4.46 eV, geometrical deformation, and a Bader charge transfer of −1.44 e− to the CO2 molecule. Thus, VGe is the most promising candidate among all considered GeC systems to enable the electrochemical CO2 reduction reaction.
{"title":"DFT study of CO2 activation on pristine and vacancy-containing 2D-GeC monolayers","authors":"Kamal Kumar , Abhishek Dhasmana , Nora H. de Leeuw , Jost Adam , Abhishek K. Mishra","doi":"10.1016/j.chphma.2025.06.002","DOIUrl":"10.1016/j.chphma.2025.06.002","url":null,"abstract":"<div><div>Designing a highly reactive adsorbent material for the catalytic conversion of carbon dioxide (CO<sub>2</sub>) into valuable products to help ameliorate climate change and address the decreasing availability of fossil fuels is a widely explored application of two-dimensional (2D) nanomaterials. Herein, we present a 2D graphene-like monolayer (ML) of germanium (Ge) and carbon (C) atoms (2D GeC ML) for highly efficient CO<sub>2</sub> adsorption and activation. We have employed first-principles calculations based on the density functional theory (DFT) to investigate the adsorption behavior of CO<sub>2</sub> molecules at pristine GeC MLs and MLs containing defects/vacancies (C-vacancy V<sub>C</sub>, Ge-vacancy V<sub>Ge</sub>, and combined Ge- and C-vacancies V<sub>Ge/C</sub>). We present a detailed description of the nature of the interaction and the mechanism of CO<sub>2</sub> conversion via in-depth projected densities of states, electronic band structures, charge density analysis, and Bader charge transfer analysis. The results show that CO<sub>2</sub> molecule weakly binds with the 2D GeC ML, with an adsorption energy (<em>E</em><sub>ads</sub>) of only −0.13 eV, rendering 2D GeC ML unsuitable for the reduction of CO<sub>2</sub>. In contrast, CO<sub>2</sub> gas molecules show strong chemisorption on vacancy-defected GeC MLs with significant Bader charge transfer. The CO<sub>2</sub>@GeC_V<sub>Ge</sub> ML system displays a maximum <em>E</em><sub>ads</sub> of −4.46 eV, geometrical deformation, and a Bader charge transfer of −1.44 e<sup>−</sup> to the CO<sub>2</sub> molecule. Thus, V<sub>Ge</sub> is the most promising candidate among all considered GeC systems to enable the electrochemical CO<sub>2</sub> reduction reaction.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 50-57"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.08.003
Mohammed Elkabous, Mohammed Ouachekradi, Yasser Karzazi
The global energy landscape is undergoing a profound transformation, driven by the urgent need to address environmental concerns and energy security. In recent years, alternative solar energy technologies have attracted increasing interest and investment, and organic solar cells (OSCs) have emerged as promising alternatives to traditional silicon-based solar cells. In this study, a series of four Mi donor materials (i = 1–4) incorporating triphenylamine with donor-acceptor-acceptor (D-A-A) configurations was developed. These materials were designed by modifying the acceptor portion of the reference molecule TPA-R by incorporating four different fragments containing sulfur heterocycles, selenophene, and thiadiazole. The electronic and optical properties of small electron donor materials (SEDMs) were explored through theoretical analysis using density functional theory (DFT) simulations at the B3LYP/def2-SVP level of theory to optimize the geometrical structures and the TD-CAM-B3LYP/6–31G(d,p) approach to predict the excitation behavior. The theoretical results were then compared with experimental data, revealing a high degree of agreement. All the designed compounds, M1–M4, showed prominent and broad absorption peaks in the visible spectra, ranging from 595 to 726 nm, with comparatively smaller energy gaps (Eg) than the reference TPA-R. Excited-state analysis revealed that all the designed molecules exhibited a significantly high electron-hole transfer rate from the D moiety to the second A2 acceptor, indicating that modification of the first acceptor improves the charge transfer properties. To fully understand how the small donor molecules interact with the C70 acceptor, molecular dynamics (MD) was performed.
{"title":"Computational analysis of charge transfer and optoelectronic properties in triphenylamine-based molecules for high-efficiency organic solar cells","authors":"Mohammed Elkabous, Mohammed Ouachekradi, Yasser Karzazi","doi":"10.1016/j.chphma.2025.08.003","DOIUrl":"10.1016/j.chphma.2025.08.003","url":null,"abstract":"<div><div>The global energy landscape is undergoing a profound transformation, driven by the urgent need to address environmental concerns and energy security. In recent years, alternative solar energy technologies have attracted increasing interest and investment, and organic solar cells (OSCs) have emerged as promising alternatives to traditional silicon-based solar cells. In this study, a series of four M<em>i</em> donor materials (<em>i</em> = 1–4) incorporating triphenylamine with donor-acceptor-acceptor (D-A-A) configurations was developed. These materials were designed by modifying the acceptor portion of the reference molecule TPA-R by incorporating four different fragments containing sulfur heterocycles, selenophene, and thiadiazole. The electronic and optical properties of small electron donor materials (SEDMs) were explored through theoretical analysis using density functional theory (DFT) simulations at the B3LYP/def2-SVP level of theory to optimize the geometrical structures and the TD-CAM-B3LYP/6–31G(d,p) approach to predict the excitation behavior. The theoretical results were then compared with experimental data, revealing a high degree of agreement. All the designed compounds, M1–M4, showed prominent and broad absorption peaks in the visible spectra, ranging from 595 to 726 nm, with comparatively smaller energy gaps (<em>E</em><sub>g</sub>) than the reference TPA-R. Excited-state analysis revealed that all the designed molecules exhibited a significantly high electron-hole transfer rate from the D moiety to the second A2 acceptor, indicating that modification of the first acceptor improves the charge transfer properties. To fully understand how the small donor molecules interact with the C70 acceptor, molecular dynamics (MD) was performed.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 71-82"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zeolitic imidazole framework-8 (ZIF-8) particles, composed of zinc ions (Zn2+) and 2-methylimidazolate, were used as carriers for incorporating iron oxide (Fe3O4) nanoparticles, resulting in Fe3O4@ZIF-8 particles. Due to the toxicity of Zn²⁺ to cell membranes, liposomes were employed to reduce this toxicity. Fluorescent dyes were loaded into ZIF-8 or Fe3O4@ZIF-8 nanoparticles as the mock drugs to facilitate tracking during cellular studies. The encapsulation efficiency of fluorescein (Flu) and nile red (NiR) in the MOFs was calculated to be around 40%–60%. A burst release of Flu was observed under acidic conditions within 30 min, while natural PBS was significantly release in 6 h. The release kinetic of the whole platform was fixed as the Higuchi equation which referred to diffusion release. Liposome coating significantly decreased the toxicity of the MOFs, as evidenced by an increase in IC50 values from approximately 30 to 120 µg/mL. The LDH release from L929 cells was confirmed when particles were used at exceeding 100 µg/mL. The cellular uptake of the liposome-coated dye-loaded MOFs was confirmed after 3 hour-incubation. These findings suggested that liposome-coated MOFs could be served as an alternative carrier in biomedical engineering field.
{"title":"Liposome-coated metal-organic frameworks as the efficient drug delivery system for therapeutic applications","authors":"Natchanon Ratanapun , Komgrit Eawsakul , Naruemon Setthaya , Chakkresit Chindawong , Wei Guo Song , Chawan Manaspon , Pagasukon Mekrattanachai","doi":"10.1016/j.chphma.2025.08.004","DOIUrl":"10.1016/j.chphma.2025.08.004","url":null,"abstract":"<div><div>Zeolitic imidazole framework-8 (ZIF-8) particles, composed of zinc ions (Zn<sup>2+</sup>) and 2-methylimidazolate, were used as carriers for incorporating iron oxide (Fe<sub>3</sub>O<sub>4</sub>) nanoparticles, resulting in Fe<sub>3</sub>O<sub>4</sub>@ZIF-8 particles. Due to the toxicity of Zn²⁺ to cell membranes, liposomes were employed to reduce this toxicity. Fluorescent dyes were loaded into ZIF-8 or Fe<sub>3</sub>O<sub>4</sub>@ZIF-8 nanoparticles as the mock drugs to facilitate tracking during cellular studies. The encapsulation efficiency of fluorescein (Flu) and nile red (NiR) in the MOFs was calculated to be around 40%–60%. A burst release of Flu was observed under acidic conditions within 30 min, while natural PBS was significantly release in 6 h. The release kinetic of the whole platform was fixed as the Higuchi equation which referred to diffusion release. Liposome coating significantly decreased the toxicity of the MOFs, as evidenced by an increase in IC<sub>50</sub> values from approximately 30 to 120 µg/mL. The LDH release from L929 cells was confirmed when particles were used at exceeding 100 µg/mL. The cellular uptake of the liposome-coated dye-loaded MOFs was confirmed after 3 hour-incubation. These findings suggested that liposome-coated MOFs could be served as an alternative carrier in biomedical engineering field.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 90-99"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01DOI: 10.1016/j.chphma.2025.08.001
Letian Bai , Xuyao Gao , Yang Li , Yanfang Li , Guanglei Zhang
The demand for additively manufactured ceramics in the aerospace industry is primarily driven by their high temperature resistance, lightweight properties, corrosion resistance, and the capability to integrate the manufacturing of complex structures. Such attributes enable the development of high-performance components, including engine hot-end parts, thermal protection systems, and satellite load-bearing elements, all of which are crucial for operating in extreme environments. Additive manufacturing (AM) technologies, including 3D printing techniques such as vat photopolymerization, material jetting, binder jetting, material extrusion and powder bed fusion, offer significant flexibility and precision in fabricating complex ceramic structures, providing clear advantages over traditional forming methods. Ceramic materials in communication systems are required to have a dielectric constant (εr) between 2 and 6, a high quality factor (Q) value >1000, and a frequency range of 2–50 GHz, with anti-jamming capability ≥90%, to ensure efficient and stable microwave signal transmission. For thermal protection, ceramics are required to withstand temperatures between 1000 and 3000 °C and have low thermal conductivity <0.5 W/(m·K) to reduce heat transfer. Challenges in controlling dimensional accuracy after ceramic sintering, compatibility issues in multi-material ceramics for aerospace applications, economic and scalability barriers in ceramic-based aerospace manufacturing, and the development trends and potential of 4D printing in aerospace technologies are addressed, along with opportunities for future advancements, including multifunctional materials and innovative manufacturing techniques for complex aerospace components.
{"title":"A deep insight into the additively manufactured ceramics for aerospace applications","authors":"Letian Bai , Xuyao Gao , Yang Li , Yanfang Li , Guanglei Zhang","doi":"10.1016/j.chphma.2025.08.001","DOIUrl":"10.1016/j.chphma.2025.08.001","url":null,"abstract":"<div><div>The demand for additively manufactured ceramics in the aerospace industry is primarily driven by their high temperature resistance, lightweight properties, corrosion resistance, and the capability to integrate the manufacturing of complex structures. Such attributes enable the development of high-performance components, including engine hot-end parts, thermal protection systems, and satellite load-bearing elements, all of which are crucial for operating in extreme environments. Additive manufacturing (AM) technologies, including 3D printing techniques such as vat photopolymerization, material jetting, binder jetting, material extrusion and powder bed fusion, offer significant flexibility and precision in fabricating complex ceramic structures, providing clear advantages over traditional forming methods. Ceramic materials in communication systems are required to have a dielectric constant (<em>ε</em><sub>r</sub>) between 2 and 6, a high quality factor (<em>Q</em>) value >1000, and a frequency range of 2–50 GHz, with anti-jamming capability ≥90%, to ensure efficient and stable microwave signal transmission. For thermal protection, ceramics are required to withstand temperatures between 1000 and 3000 °C and have low thermal conductivity <0.5 W/(m·K) to reduce heat transfer. Challenges in controlling dimensional accuracy after ceramic sintering, compatibility issues in multi-material ceramics for aerospace applications, economic and scalability barriers in ceramic-based aerospace manufacturing, and the development trends and potential of 4D printing in aerospace technologies are addressed, along with opportunities for future advancements, including multifunctional materials and innovative manufacturing techniques for complex aerospace components.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":"5 1","pages":"Pages 1-21"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146006784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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