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Search Results (3,327)

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Keywords = thermally activation processes

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19 pages, 1780 KB  
Article
Pyrolytic Valorization of Polygonum multiflorum Residues: Kinetic, Thermodynamic, and Product Distribution Analyses
by Jiawei Huang, Yan Chen, Xin Chen, Dajie Jia, Fatih Evrendilek and Jingyong Liu
Processes 2025, 13(9), 2701; https://doi.org/10.3390/pr13092701 (registering DOI) - 25 Aug 2025
Abstract
Polygonum multiflorum (PM) residues represent an underutilized biomass resource, with pyrolysis offering a promising route for valorizing its biomass into valuable chemicals and biochar. This study elucidated how the intrinsic physicochemical properties of PM residue governed its pyrolysis kinetics, thermodynamics, mechanisms, and product [...] Read more.
Polygonum multiflorum (PM) residues represent an underutilized biomass resource, with pyrolysis offering a promising route for valorizing its biomass into valuable chemicals and biochar. This study elucidated how the intrinsic physicochemical properties of PM residue governed its pyrolysis kinetics, thermodynamics, mechanisms, and product distribution across varying thermal regimes (slow pyrolysis at 20 °C/min vs. fast pyrolysis). The primary devolatilization stage (174–680 °C) dominated the pyrolysis process. Applying three model-free kinetic approaches (FWO, KAS, Starink) over 0.1 < α < 0.7, this study observed a dramatic shift in apparent activation energy (219.7–354.7 kJ/mol). Major gaseous pyrolysis products identified included alcohols, aldehydes, ketones, acids, aromatic hydrocarbons, phenolics, CO, and CO2. Ketones constituted the predominant fraction (23.80%), followed by acids (18.18%), phenolic derivatives (18.18%), N-containing compounds (14.28%), and furans (4.54%). The findings of this study contribute significant theoretical understanding and practical solutions for the effective pyrolysis and resource recovery from Polygonum multiflorum processing byproducts. Full article
(This article belongs to the Special Issue Advances in Remediation of Contaminated Sites: 3rd Edition)
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11 pages, 763 KB  
Article
Efficient Production of High-Purity Magnesium Hydroxide from Serpentinite
by Abdrazakh Auyeshov, Kazhmukhan Arynov, Chaizada Yeskibayeva, Aitkul Ibrayeva and Assel Zhumadildayeva
Molecules 2025, 30(17), 3484; https://doi.org/10.3390/molecules30173484 (registering DOI) - 25 Aug 2025
Abstract
This article presents a technology for the production of magnesium hydroxide from serpentinite via sulfuric acid leaching of magnesium and purification of the resulting sulfate solution from impurity metals using thermally activated serpentinite (TA-SP) at 750 °C for one hour. Purifying the leach [...] Read more.
This article presents a technology for the production of magnesium hydroxide from serpentinite via sulfuric acid leaching of magnesium and purification of the resulting sulfate solution from impurity metals using thermally activated serpentinite (TA-SP) at 750 °C for one hour. Purifying the leach solution is one of the key challenges in obtaining high-purity magnesium compounds from serpentinite. It has been established that the use of thermally activated serpentinite to neutralize the acidic suspension of serpentinite to pH 8.3, prior to treatment with an alkaline agent (sodium hydroxide), has a positive effect on the purity of the precipitated magnesium hydroxide. The influence of the thermal treatment on the acid–base properties of serpentinite, its phase composition, and adsorbent structure parameters, such as specific surface area and micropore distribution, was studied, revealing improvements in the adsorption properties. Flowcharts for the acid leaching and magnesium hydroxide precipitation processes are provided. The flow-sheet that we propose is shown to reduce the number of steps in the process and amount of equipment required for the purification of sulfate solution while ensuring that the magnesium hydroxide product has a purity of at least 99.5%. Full article
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16 pages, 3608 KB  
Article
Osteogenic-Inducing Apatite/Agarose/Gelatin Hybrid Scaffolds Embedding Gold Nanoparticles
by María Victoria Cabañas, Paola S. Padilla, Mónica Cicuéndez, Sandra Sánchez-Salcedo, Jesús Román and Juan Peña
Pharmaceutics 2025, 17(9), 1103; https://doi.org/10.3390/pharmaceutics17091103 - 25 Aug 2025
Abstract
Objectives: To prepare porous scaffolds combining hydrogel and hydroxycarbonateapatite, enriched with a promising therapeutic agent, gold nanoparticles, to improve bone regeneration. The fabrication procedure is conducted under mild conditions, without toxic or aggressive chemicals, at physiological pH, and low temperatures; Methods: [...] Read more.
Objectives: To prepare porous scaffolds combining hydrogel and hydroxycarbonateapatite, enriched with a promising therapeutic agent, gold nanoparticles, to improve bone regeneration. The fabrication procedure is conducted under mild conditions, without toxic or aggressive chemicals, at physiological pH, and low temperatures; Methods: Gold nanoparticles (15–20 nm), were obtained by the Turkevith method. The scaffolds were fabricated by the GELPOR3D method, which has demonstrated its ability to integrate thermal labile molecules, during the scaffold fabrication process. The role of these nanoparticles in promoting cell adhesion, proliferation, and mineralization processes in vitro has been studied using osteoprogenitor MC3T3-E1 cells; Results: The scaffold fabrication conditions, combined with the surface functionalization of the gold nanoparticles with poly(ethylene glycol), ensure their uniform distribution throughout the scaffold and facilitate their gradual release over 48 h in a physiological medium. A significant increase in the mean cell area and a significant decrease in the circularity index during the early stages of osteoblast differentiation are observed. These pieces of evidence suggest that adequate cell spreading could lead to enhanced proliferation and matrix deposition activity; Conclusions: Scaffolds containing these gold nanoparticles exhibited a marked improvement in adhesion, proliferation, and mineralization of preosteoblasts (MC3T3 cells) at the concentrations studied. The functionalization of the nanoparticles, along with the shaping procedure employed, is critical for their homogeneous dispersion throughout the scaffold and their progressive release. The findings confirm the crucial role of gold nanoparticles in the early stages of osteoblast differentiation, which is essential for the transition from premature osteoblasts to mature osteoblasts. Full article
(This article belongs to the Section Nanomedicine and Nanotechnology)
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28 pages, 881 KB  
Review
Innovative Non-Thermal Processing Technologies for Shelf Life Extension and Retention of Bioactive Compounds in Liquid Foods: Current Status and Future Prospects
by Muhammad Arslan, Muhammad Zareef, Mubrrah Afzal, Haroon Elrasheid Tahir, Zhihua Li, Halah Aalim, Hamza M. A. Abaker and Xiaobo Zou
Foods 2025, 14(17), 2953; https://doi.org/10.3390/foods14172953 - 25 Aug 2025
Abstract
Consumer demands for fresh and minimally processed liquid foods that support disease prevention and promote health emphasize the need for innovative processing technologies that ensure microbiological safety and preserve bioactive compounds. In addition, consumers are becoming more concerned about the presence of chemical [...] Read more.
Consumer demands for fresh and minimally processed liquid foods that support disease prevention and promote health emphasize the need for innovative processing technologies that ensure microbiological safety and preserve bioactive compounds. In addition, consumers are becoming more concerned about the presence of chemical additives in liquid foods. Non-thermal processing technologies, including high-pressure processing, high-pressure homogenization, pulsed electric field, pulsed magnetic field, high-pressure carbon dioxide, ultrasound treatment, radiation processing, ozone processing, cold plasma, and membrane processing, offer excellent prospects for the application in liquid foods. The given technologies aim to retain bioactive properties, deactivate enzymatic activity, and destroy microorganisms, thereby extending the shelf life of liquid foods. Thus, this current review, without a doubt, could be valuable to the liquid food industries and the scientific world by offering great insight into the latest developments in the use of innovative non-thermal processing technologies, which can be employed for shelf life extension and the retention of bioactive compounds in liquid foods. This paper also discusses the challenges faced by the liquid food industry that need to be addressed in future studies. Full article
(This article belongs to the Special Issue Emerging Processing Technology and Equipment for Foods)
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14 pages, 2228 KB  
Article
Silver Nanoparticles@Zeolite Composites: Preparation, Characterization and Antibacterial Properties
by Gospodinka Gicheva, Marinela Panayotova, Orlin Gemishev, Sergei A. Kulinich and Neli Mintcheva
Materials 2025, 18(17), 3964; https://doi.org/10.3390/ma18173964 - 24 Aug 2025
Abstract
The presence of various Ag species (Ag+ ions, Ag clusters, and Ag nanoparticles (NPs)) in Ag-zeolite nanocomposites strongly influences their catalytic, photocatalytic, and antibacterial properties. To tailor materials for specific applications, it is essential to employ strategies that control the redox processes [...] Read more.
The presence of various Ag species (Ag+ ions, Ag clusters, and Ag nanoparticles (NPs)) in Ag-zeolite nanocomposites strongly influences their catalytic, photocatalytic, and antibacterial properties. To tailor materials for specific applications, it is essential to employ strategies that control the redox processes between Ag+ and Ag0 and facilitate the formation of active Ag-containing composites. In this study, we present a comparative analysis of Ag-zeolite nanocomposites, focusing on their synthesis methods, structural characteristics, and antibacterial activity against Escherichia coli. Ag NPs were synthesized using three approaches: solid-state thermal reduction, chemical reduction in aqueous solutions with a mild reducing agent (sodium citrate, Na3Cit), and chemical reduction with a strong reducing agent (sodium borohydride, NaBH4). The resulting materials were characterized by X-ray diffraction (XRD), diffuse reflectance UV–Vis spectroscopy (DR UV–Vis), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM), while antibacterial activity was assessed using biological assays. Microscopic and spectroscopic analyses confirmed the formation of Ag NPs and the co-existence of immobilized Ag+ ions within the zeolite framework. The specific influence of the treatment method of Ag+-zeolite on the presence of silver species in the nanocomposites and their role in antibacterial properties were evaluated. The highest antibacterial efficiency was observed in the nanocomposite produced by thermal treatment of Ag-exchanged zeolite. Thus, the crucial function of Ag+ ions in the mechanism of bacteria cell death was suggested. Full article
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19 pages, 3846 KB  
Article
Thermal Limitations in Ultrafast Laser Direct Writings in Dielectric Solids
by Bertrand Poumellec and Ruyue Que
Micromachines 2025, 16(9), 970; https://doi.org/10.3390/mi16090970 - 22 Aug 2025
Viewed by 397
Abstract
In the context of an ultrafast laser interacting with solids, temperature plays a special role in the transformation processes. Some of these processes can be thermally activated, while others can be either solely driven or constrained by temperature—such as refractive index change (fictive [...] Read more.
In the context of an ultrafast laser interacting with solids, temperature plays a special role in the transformation processes. Some of these processes can be thermally activated, while others can be either solely driven or constrained by temperature—such as refractive index change (fictive temperature), nanopore erasure, micro-bubble formation, and phase transition-like crystallization. The objective of this paper is to use a recently developed analytic approximation to understand the limitations imposed by the spatial temperature distribution and its evolution over the writing time, based on the key laser parameter combinations, and subsequently determine the boundary conditions of these parameters. Full article
(This article belongs to the Special Issue Ultrafast Laser Micro- and Nanoprocessing, 3rd Edition)
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24 pages, 2615 KB  
Review
Modulation of Enzymatic Activity by Moderate Electric Fields: Perspectives for Prebiotic Epilactose Production via Cellobiose-2-Epimerase
by Tiago Lima de Albuquerque, Ricardo N. Pereira, Sara C. Silvério and Lígia R. Rodrigues
Processes 2025, 13(9), 2671; https://doi.org/10.3390/pr13092671 - 22 Aug 2025
Viewed by 199
Abstract
Modulating enzymatic activity through physical strategies is increasingly recognized as a powerful approach to optimizing biocatalytic processes in food and biotechnology applications. Cellobiose 2-epimerase (C2E), a key enzyme for synthesizing epilactose, a non-digestible disaccharide with established prebiotic effects, is gaining relevance in functional [...] Read more.
Modulating enzymatic activity through physical strategies is increasingly recognized as a powerful approach to optimizing biocatalytic processes in food and biotechnology applications. Cellobiose 2-epimerase (C2E), a key enzyme for synthesizing epilactose, a non-digestible disaccharide with established prebiotic effects, is gaining relevance in functional foods. Emerging strategies, such as the application of moderate electric fields (MEFs), have attracted attention due to their non-thermal, non-invasive nature and their capacity to influence the structural and functional properties of proteins. This review assesses the potential of MEFs to modulate C2E activity and provides an overview of the physicochemical principles governing MEF–protein interactions and summarizes findings from various enzymatic systems, highlighting changes in activity, stability, and substrate affinity under electric field conditions. Particular attention is given to the mechanistic plausibility and processing implications of applying MEFs to C2E-catalyzed reactions. The integration of biochemical, structural, and engineering perspectives suggests that MEF-assisted modulation could overcome current bottlenecks in epilactose production. This approach may enable the sustainable valorization of lactose-rich byproducts and support the development of non-thermal, clean-label technologies for producing functional ingredients. Full article
(This article belongs to the Special Issue Advances in Organic Food Processing and Probiotic Fermentation)
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20 pages, 1616 KB  
Article
The Influence of PEF, Pulsed Light, Microwave and Conventional Heat Treatments on Quality Parameters of Berry Fruit Juice Blends
by Natalia Polak, Stanisław Kalisz, Artur Wiktor and Bartosz Kruszewski
Appl. Sci. 2025, 15(17), 9234; https://doi.org/10.3390/app15179234 - 22 Aug 2025
Viewed by 148
Abstract
Due to the degradative effect of the traditional pasteurization process related to the long exposure of high temperatures to the food matrix, alternative methods of food preservation are being investigated. In the case of liquid fruit products, unconventional thermal and non-thermal methods can [...] Read more.
Due to the degradative effect of the traditional pasteurization process related to the long exposure of high temperatures to the food matrix, alternative methods of food preservation are being investigated. In the case of liquid fruit products, unconventional thermal and non-thermal methods can be used for this purpose. The aim of the study was to evaluate the effect of various preservation methods: conventional pasteurization (PT), microwave pasteurization (MP), hot bottling (HB), pulsed electric field (PEF) and pulsed light (PL) on selected quality parameters of mixed juices. In the studied samples, extract (TTS), active acidity (pH), titratable acidity (TTA), nephelometric turbidity (NT), total polyphenol content (TPC), color parameters and antioxidant activity (AA) were determined. Qualitative and quantitative chromatographic analysis of anthocyanins was also performed. The different influence of the preservation methods and the raw materials used on the individual characteristics was demonstrated. The TTS and TTA changes did not exceed 4%, while no changes in pH were observed. Thermal methods increased turbidity significantly, with HB increasing it to the greatest extent. Non-thermal methods caused greater degradation of TPC, anthocyanins, and AA, while they caused significantly less color change. The microwave pasteurization resulted in an increase in TPC in two out of three studied juice blends. Based on the obtained results, it can be concluded that thermal methods allowed for the preservation of a greater amount of bioactive compounds, which translates into a potentially greater health-promoting value of the produced juice blends. Full article
(This article belongs to the Special Issue Sustainable Innovations in Food Production, Packaging and Storage)
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22 pages, 6771 KB  
Article
Enhancing Through-Thickness Electrical Conductivity in Recycled Carbon Fiber-Reinforced Polymer Composites Using Machining Waste
by Denise Bellisario, Fabrizio Quadrini, Francesco Napolitano and Pietro Russo
J. Compos. Sci. 2025, 9(8), 451; https://doi.org/10.3390/jcs9080451 - 21 Aug 2025
Viewed by 142
Abstract
CFRP (carbon fiber-reinforced polymer) production in Europe is approximately 10,000 metric tons annually, and according to the UK authorities, approximately 35% of end-of-life CFRP waste is currently landfilled. The authors propose a novel recycling process for industrial CFRP waste particles to produce the [...] Read more.
CFRP (carbon fiber-reinforced polymer) production in Europe is approximately 10,000 metric tons annually, and according to the UK authorities, approximately 35% of end-of-life CFRP waste is currently landfilled. The authors propose a novel recycling process for industrial CFRP waste particles to produce the core of a sandwich CFRP panel through the direct molding method. Industrial CFRP powder from grinding operations was collected, sieved and molded into square panels with and without external skins of virgin CFRP prepreg. Thermogravimetric (TGA) and differential scanning calorimetry (DSC) analysis revealed thermal activation (~70 °C), indicating potential for reprocessing. This study proposes a novel recycling route that directly molds industrial CFRP grinding waste into the core of sandwich structures, with or without virgin CFRP prepreg skins. Key findings: thermal re-processability was confirmed through TGA and DSC, showing activation near 70 °C; electrical conductivity reached 0.045 S/cm through the thickness in sandwich panels, with recycled cores maintaining comparable conductivity (0.04 S/cm); mechanical performance was improved significantly with prepreg skins, as evidenced by three-point bending tests showing enhanced stiffness and strength. These results demonstrate the potential of recycled CFRP waste in multifunctional structural applications, supporting circular economy goals in composite materials engineering. Full article
(This article belongs to the Special Issue Carbon Fiber Composites, 4th Edition)
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17 pages, 2552 KB  
Article
Effect of Shear and pH on Heat-Induced Changes in Faba Bean Proteins
by Rui Yu, Thom Huppertz and Todor Vasiljevic
Foods 2025, 14(16), 2906; https://doi.org/10.3390/foods14162906 - 21 Aug 2025
Viewed by 183
Abstract
Commercially relevant processing conditions, including protein concentration, pH and shearing and their impact on the solubility, heat stability, and secondary structure of faba bean proteins (FBPIs), were studied. Most of the examined properties, including protein solubility and heat stability, were due to the [...] Read more.
Commercially relevant processing conditions, including protein concentration, pH and shearing and their impact on the solubility, heat stability, and secondary structure of faba bean proteins (FBPIs), were studied. Most of the examined properties, including protein solubility and heat stability, were due to the simultaneous effects of pH and concentration. The shearing rate played a crucial role in determining the heat stability of FBPI during thermal processing through protein molecular activities, such as inter- and/or intramolecular force interactions. Under the heat treatment conditions (temperature of 95 °C and time of 30 min), the shearing rate of 1000 s−1 enhanced the heat stability, compared to 100 s−1. Meanwhile, concentration and pH shift contributed to the conformation of various protein structures of faba bean protein isolates. This study revealed that these structural changes involve the unfolding of the protein’s native tertiary structure, which likely exposes hydrophobic and sulfhydryl (–SH) groups, ultimately leading to protein aggregation. It also provided a comprehensive understanding of faba bean protein functionality by studying various interactions of FBPI proteins under thermal processing systems. Full article
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29 pages, 4587 KB  
Review
Organic Fusion of Molecular Simulation and Wet-Lab Validation: A Promising High-Throughput Strategy for Screening Bioactive Food Peptides
by Dongyin Liu, Yuan Xu, Xin Zhang, Fawen Yin, Jun Cao, Zhongyuan Liu, Dayong Zhou, Aiguo Feng and Chuan Li
Foods 2025, 14(16), 2890; https://doi.org/10.3390/foods14162890 - 20 Aug 2025
Viewed by 311
Abstract
Peptides derived from protein sources in food exhibit a diverse array of biological activities. The screening, preparation, and functional investigation of bioactive peptides have become a focal area of research. This review summarizes the status of peptide activity mining, including the latest research [...] Read more.
Peptides derived from protein sources in food exhibit a diverse array of biological activities. The screening, preparation, and functional investigation of bioactive peptides have become a focal area of research. This review summarizes the status of peptide activity mining, including the latest research progress in protein sources, peptide functions, and processing conditions. It critically evaluates the limitations of current bioactive peptide screening methods, including the drawbacks of traditional methods and molecular simulations. The potential of using molecular simulation for the virtual screening of potentially bioactive peptides is summarized. This includes virtual enzymatic digestion, molecular docking, simulation of non-thermal processing technologies, and the construction of organelle/cell models. The driving role of artificial intelligence in molecular simulation is also discussed. In addition, the structural information, mechanism, and structural analysis technique of action of the popular target proteins of foodborne bioactive peptides are summarized to provide a better reference for virtual-reality combinations. Full article
(This article belongs to the Section Food Nutrition)
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24 pages, 4005 KB  
Article
Separation of the Biofuel Methyl Ethyl Ketone from Aqueous Solutions Using Avocado-Based Activated Carbons: Synthesis Conditions and Multilayer Adsorption Properties
by Hilda Elizabeth Reynel-Avila, Eduardo Ledea-Figueredo, Lizbeth Liliana Díaz-Muñoz, Adrián Bonilla-Petriciolet, Ismael Alejandro Aguayo-Villarreal, Laura Gabriela Elvir-Padilla and Carlos Javier Durán-Valle
Molecules 2025, 30(16), 3426; https://doi.org/10.3390/molecules30163426 - 20 Aug 2025
Viewed by 246
Abstract
This study reports the separation of methyl ethyl ketone (MEK), a relevant compound in the biorefinery context, from aqueous solutions using activated carbons derived from avocado seed biomass. Two synthesis routes were explored via chemical and thermal activation with H2SO4 [...] Read more.
This study reports the separation of methyl ethyl ketone (MEK), a relevant compound in the biorefinery context, from aqueous solutions using activated carbons derived from avocado seed biomass. Two synthesis routes were explored via chemical and thermal activation with H2SO4 and KOH. A Taguchi experimental design was applied to tailor synthesis conditions, with MEK adsorption capacity as the target property. Adsorption kinetics and isotherms were evaluated to determine the thermodynamic behavior of MEK separation using the best-performing activated carbons. The carbon activated with H2SO4 achieved the highest adsorption capacity (142 mg g−1) at 20 °C and pH 4, surpassing KOH-based materials. This enhanced performance correlated to increased surface area and acidic oxygenated functionalities. However, higher pH and temperature reduced the adsorption efficiency for all adsorbents. Comprehensive characterization was performed using XRD, XRF, FTIR, SEM, N2 adsorption–desorption isotherms, pH at point of zero charge, and surface acidity/basicity analysis via Boehm titration. Thermodynamic data and surface characterization indicated that MEK adsorption occurs via a double-layer mechanism dominated by electrostatic interactions and hydrogen bonding. The findings highlight an optimized approach for tailoring avocado-based activated carbons to efficiently recover MEK from aqueous media, supporting its potential application in downstream purification of fermentation broths for biofuel production and energy transition processes. Full article
(This article belongs to the Special Issue Porous Carbon Materials: Preparation and Application)
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32 pages, 5858 KB  
Review
Geopolymer Materials: Cutting-Edge Solutions for Sustainable Design Building
by Laura Ricciotti, Caterina Frettoloso, Rossella Franchino, Nicola Pisacane and Raffaella Aversa
Sustainability 2025, 17(16), 7483; https://doi.org/10.3390/su17167483 - 19 Aug 2025
Viewed by 400
Abstract
The development of innovative and environmentally sustainable construction materials is a strategic priority in the context of the ecological transition and circular economy. Geopolymers and alkali-activated materials, derived from industrial and construction waste rich in aluminosilicates, are gaining increasing attention as low-carbon alternatives [...] Read more.
The development of innovative and environmentally sustainable construction materials is a strategic priority in the context of the ecological transition and circular economy. Geopolymers and alkali-activated materials, derived from industrial and construction waste rich in aluminosilicates, are gaining increasing attention as low-carbon alternatives to ordinary Portland cement (OPC), which remains one of the main contributors to anthropogenic CO2 emissions and landfill-bound construction waste. This review provides a comprehensive analysis of geopolymer-based solutions for building and architectural applications, with a particular focus on modular multilayer panels. Key aspects, such as chemical formulation, mechanical and thermal performance, durability, technological compatibility, and architectural flexibility, are critically examined. The discussion integrates considerations of disassemblability, reusability, and end-of-life scenarios, adopting a life cycle perspective to assess the circular potential of geopolymer building systems. Advanced fabrication strategies, including 3D printing and fibre reinforcement, are evaluated for their contribution to performance enhancement and material customisation. In parallel, the use of parametric modelling and digital tools such as building information modelling (BIM) coupled with life cycle assessment (LCA) enables holistic performance monitoring and optimisation throughout the design and construction process. The review also explores the emerging application of artificial intelligence (AI) and machine learning for predictive mix design and material property forecasting, identifying key trends and limitations in current research. Representative quantitative indicators demonstrate the performance and environmental potential of geopolymer systems: compressive strengths typically range from 30 to 80 MPa, with thermal conductivity values as low as 0.08–0.18 W/m·K for insulating panels. Life cycle assessments report 40–60% reductions in CO2 emissions compared with OPC-based systems, underscoring their contribution to climate-neutral construction. Although significant progress has been made, challenges remain in terms of long-term durability, standardisation, data availability, and regulatory acceptance. Future perspectives are outlined, emphasising the need for interdisciplinary collaboration, digital integration, and performance-based codes to support the full deployment of geopolymer technologies in sustainable building and architecture. Full article
(This article belongs to the Special Issue Net Zero Carbon Building and Sustainable Built Environment)
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36 pages, 6171 KB  
Review
Atomistic Modeling of Microstructural Defect Evolution in Alloys Under Irradiation: A Comprehensive Review
by Yue Fan
Appl. Sci. 2025, 15(16), 9110; https://doi.org/10.3390/app15169110 - 19 Aug 2025
Viewed by 226
Abstract
Developing structural materials capable of maintaining integrity under extreme irradiation conditions is a cornerstone challenge for advancing sustainable nuclear energy technologies. The complexity and severity of radiation-induced microstructural changes—spanning multiple length and timescales—pose significant hurdles for purely experimental approaches. This review critically evaluates [...] Read more.
Developing structural materials capable of maintaining integrity under extreme irradiation conditions is a cornerstone challenge for advancing sustainable nuclear energy technologies. The complexity and severity of radiation-induced microstructural changes—spanning multiple length and timescales—pose significant hurdles for purely experimental approaches. This review critically evaluates recent advancements in atomistic modeling, emphasizing its transformative potential to decipher fundamental mechanisms driving microstructural evolution in irradiated alloys. Atomistic simulations, such as molecular dynamics (MD), have successfully unveiled initial defect formation processes at picosecond scales. However, the inherent temporal limitations of conventional MD necessitate advanced methodologies capable of exploring slower, thermally activated defect kinetics. We specifically traced the development of powerful potential energy landscape (PEL) exploration algorithms, which enable the simulation of high-barrier, rare events of defect evolution processes that govern long-term material degradation. The review systematically examines point defect behaviors in various crystal structures—BCC, FCC, and HCP metals—and elucidates their characteristic defect dynamics, respectively. Additionally, it highlights the pronounced effects of chemical complexity in concentrated solid-solution alloys and high-entropy alloys, notably their sluggish diffusion and enhanced defect recombination, underpinning their superior radiation tolerance. Further, the interaction of extended defects with mechanical stresses and their mechanistic implications for material properties are discussed, highlighting the critical interplay between thermal activation and strain rate in defect evolution. Special attention is dedicated to the diverse mechanisms of dislocation–obstacle interactions, as well as the behaviors of metastable grain boundaries under far-from-equilibrium environments. The integration of data-driven methods and machine learning with atomistic modeling is also explored, showcasing their roles in developing quantum-accurate potentials, automating defect analysis, and enabling efficient surrogate models for predictive design. This comprehensive review also outlines future research directions and fundamental questions, paving the way toward autonomous materials’ discovery in extreme environments. Full article
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38 pages, 10233 KB  
Article
Cool It! On Energy Dissipation, Heat Generation and Thermal Degradation: The Microstructurothermal Entropy and Its Application to Real-World Systems
by Jude A. Osara
Appl. Mech. 2025, 6(3), 62; https://doi.org/10.3390/applmech6030062 - 18 Aug 2025
Viewed by 175
Abstract
Thermodynamic free energy is used to elucidate the significance of energy dissipation-induced temperature rise on the performance, reliability, and durability of all systems, biological, chemical and physical. Transformation (a measure of reliability) and degradation (a measure of durability) are distinguished. The temperature rise [...] Read more.
Thermodynamic free energy is used to elucidate the significance of energy dissipation-induced temperature rise on the performance, reliability, and durability of all systems, biological, chemical and physical. Transformation (a measure of reliability) and degradation (a measure of durability) are distinguished. The temperature rise mechanism is characterized by the microstructurothermal (MST) energy/entropy. A framework to quantify the contributions of the MST entropy to system transformation and degradation is introduced and demonstrated using diverse multi-physics systems: cardiovascular strain in humans, charge capacity of batteries, tribological wear of journal bearings, and shear strength of lubricating greases. Various levels of temperature-induced degradation are observed in the systems. Thermal degradation rate increases with process and energy dissipation rates. The benefits of active cooling on systems and materials are shown. This article is recommended to engineers, scientists, designers, medical doctors, and other system analysts for use in dissipation/degradation characterization and minimization. Full article
(This article belongs to the Special Issue Thermal Mechanisms in Solids and Interfaces)
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