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Search Results (2,344)

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Keywords = pyrolysis products

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18 pages, 4114 KB  
Article
Determination of Bioactive Components and Antimicrobial Activity of Bee Pollen and Investigation of Food Safety Hazards in Terms of Microplastics-Related Chemical Markers
by Selçuk Alan, Gönül Damla Büyük and Mehmet Emin Aydemir
Foods 2026, 15(12), 2115; https://doi.org/10.3390/foods15122115 - 12 Jun 2026
Viewed by 89
Abstract
This study evaluated the microbiological quality, phenolic compound profile, antimicrobial activity against foodborne pathogens, and the presence of potential chemical markers associated with microplastic polymers in 35 commercial bee pollen samples obtained from the seven geographical regions of Türkiye. Microbiological analyses included the [...] Read more.
This study evaluated the microbiological quality, phenolic compound profile, antimicrobial activity against foodborne pathogens, and the presence of potential chemical markers associated with microplastic polymers in 35 commercial bee pollen samples obtained from the seven geographical regions of Türkiye. Microbiological analyses included the enumeration of total mesophilic aerobic bacteria, coliforms, yeasts and molds, lactobacilli, lactococci, and psychrophilic bacteria. Antimicrobial activity was determined against Escherichia coli O157:H7, Staphylococcus aureus, and Salmonella Enteritidis using the disk diffusion method. Phenolic compounds were analyzed by HPLC-DAD, while characteristic pyrolysis products associated with microplastics were analyzed by PY-GC/MS. The results indicated that the pollen samples generally exhibited low microbial contamination levels and variable antimicrobial activity, depending on their geographical origin. Quercetin was identified as the predominant phenolic compound, and samples with higher phenolic content tended to show stronger antimicrobial effects, particularly against S. aureus. PY-GC/MS analyses revealed the presence of several chemical markers potentially associated with plastic polymers in a considerable proportion of the samples. Spearman correlation analysis showed a positive correlation between total phenolic content and particularly S. aureus inhibition. These findings highlight the nutritional and functional value of bee pollen while also drawing attention to emerging food safety concerns related to possible exposure to plastic-associated environmental contaminants. Regular monitoring of bee pollen is therefore recommended to ensure product quality and consumer safety. Full article
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36 pages, 4586 KB  
Review
Microplastics in Agroecosystems: Pathways, Plant Uptake Mechanisms, and Advanced Scanning Techniques for Detection in Plant Tissues
by Umair Sarfraz, Shazia Alam, Yinsen Qian, Quan Ma, Min Zhu, Jinfeng Ding, Chunyan Li, Wenshan Guo and Xinkai Zhu
Microplastics 2026, 5(2), 120; https://doi.org/10.3390/microplastics5020120 - 11 Jun 2026
Viewed by 69
Abstract
The sustainability, crop production, and food safety of agriculture are increasingly challenged by microplastic pollution, as agricultural soils are the largest reservoirs and may serve as points of contact for plastic particles in the food chain. This review provides a comprehensive overview of [...] Read more.
The sustainability, crop production, and food safety of agriculture are increasingly challenged by microplastic pollution, as agricultural soils are the largest reservoirs and may serve as points of contact for plastic particles in the food chain. This review provides a comprehensive overview of plant materials, fate and uptake pathways, detection techniques, and the possible risks of microplastics in agriculture. Agroecosystems are also a source of microplastics, such as plastic mulch films, sewage sludge, compost and manure additives, wastewater irrigation, polymer-coated fertilizers, greenhouse materials, atmospheric deposition, and decomposition of discarded agricultural plastics. Their distribution and mobility in soil are controlled by polymer composition, particle size, morphology, density, surface ageing, soil texture, organic matter content, tillage practices, runoff, leaching, and soil biota. Recent data show that microplastics, especially smaller microplastics and nanoplastics, can attach to root surfaces, penetrate plants via cracks in roots, areas of lateral root development, and apoplastic pathways, and eventually move to tissues aboveground. Plant tissue detection is often accomplished by digestion of the sample, density separation, visual and fluorescence microscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, pyrolysis–gas chromatography mass spectrometry, and electron microscopy, but standardization of these methods remains a significant challenge. Microplastics can disrupt seed germination, root structure, nutrient absorption, photosynthesis, oxidative homeostasis, biomass buildup, yield development, and quality. Further, their capacity to transport additives, plasticizers, heavy metals, and persistent organic pollutants raises concerns about the transfer of contaminants to edible plant parts and their potential transfer to human diets. Further studies are needed focusing on field-realistic exposure conditions, long-term crop–soil interactions, nanoplastics behaviour, standardised analysis procedures, uptake and translocation pathways, edible crop risk assessments, and sustainable mitigation approaches to reduce microplastics in agroecosystems. Full article
20 pages, 2460 KB  
Article
Biochar Application Enhances the Growth and Yield of Cotton in a Rain-Free Region
by Guoqiang Gao, Hongbo Liu, Ping Ding, Hongnan Jiang, Zhenlin Lu, Yungang Bai, Yanna Hou, Meng Li, Lei Zhou and Xiaonan Zhang
Agronomy 2026, 16(12), 1150; https://doi.org/10.3390/agronomy16121150 - 11 Jun 2026
Viewed by 106
Abstract
This study aimed to determine the optimal biochar application rate for sustaining cotton productivity in moderately saline soils under dry sowing with wet emergence (DSWE) conditions in Shaya County, Xinjiang. A two-year field experiment, arranged in a randomized complete block design with two [...] Read more.
This study aimed to determine the optimal biochar application rate for sustaining cotton productivity in moderately saline soils under dry sowing with wet emergence (DSWE) conditions in Shaya County, Xinjiang. A two-year field experiment, arranged in a randomized complete block design with two replicates, evaluated six biochar application rates (S1–S6) against a non-amended control (CK). The biochar, derived from fruit-wood via limited-oxygen pyrolysis at 500 °C (pH 9.82, porosity 64.5%), was applied as a single pre-sowing amendment. Soil water–salt dynamics, crop emergence, and growth parameters were continuously monitored. The results indicated that biochar application consistently reduced soil salinity; specifically, seedling-stage salinity decreased by 30.1–42.2% in the first year compared with the CK. Cotton emergence and yield improved significantly across both seasons. However, the optimal application rate for maximizing yield varied between years. While a high rate (S5: 25 t·hm−2) produced the highest first-year yield (6243.8 kg·hm−2), a moderate rate (S3: 15 t·hm−2) demonstrated greater yield stability and achieved the maximum yield (5975.2 kg·hm−2) in the second year. This interannual shift is likely attributable to biochar aging and structural pore saturation in the high-dose plots. Combined with high regional evaporation, these factors exacerbated secondary salinization and reduced the residual benefits of the amendment over time. In contrast, the moderate dose maintained a more effective balance between continuous water–salt regulation and nutrient availability. Under the experimental conditions, a single pre-sowing application of 15 t·hm−2 biochar, combined with a 375 m3·hm−2 drip irrigation volume, is recommended as an effective strategy to ameliorate salinity and support long-term yield stability. Full article
(This article belongs to the Special Issue Influence of Compost and Biochar on Soil Properties)
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23 pages, 2469 KB  
Review
Biochar as a Climate-Smart Approach for Soil Health Improvement and Nano-/Microplastics Mitigation in Sustainable Agriculture: A Review
by Anwar Abdelrahman Aly
Sustainability 2026, 18(12), 5972; https://doi.org/10.3390/su18125972 - 11 Jun 2026
Viewed by 225
Abstract
Nano-/microplastics (NMPs) accumulation in agricultural soils has become a growing environmental concern due to its negative impacts on soil health, crop productivity, and food safety. Biochar has gained considerable attention as a sustainable soil amendment capable of improving soil quality and mitigating emerging [...] Read more.
Nano-/microplastics (NMPs) accumulation in agricultural soils has become a growing environmental concern due to its negative impacts on soil health, crop productivity, and food safety. Biochar has gained considerable attention as a sustainable soil amendment capable of improving soil quality and mitigating emerging pollutants. This review examines the role of biochar and modified biochar in reducing the mobility, bioavailability, and plant uptake of NMPs through adsorption, aggregation, and immobilization mechanisms. In addition, biochar improves soil fertility by enhancing nutrient retention, water holding capacity, soil structure, and microbial activity, while also contributing to climate change mitigation through carbon sequestration. However, certain biochars may negatively affect saline–alkaline soils because of their high pH and salinity. Generally, biochar application offers multiple environmental benefits, including soil restoration, pollutant mitigation, and enhanced agricultural sustainability. This review synthesizes recent advances in understanding the mechanisms by which biochar influences NMPs behavior in soil–plant systems and highlights current knowledge gaps and future research directions needed to support its effective application in sustainable agriculture. Full article
(This article belongs to the Special Issue Soil Health and Sustainable Agriculture in the Face of Climate Change)
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16 pages, 4792 KB  
Review
Analytical and Molecular Recognition Strategies for Chinese Lacquerware Conservation
by Yuanyuan Liu, Yujia Liu, Xinhao Feng and Xinyou Liu
Polymers 2026, 18(12), 1454; https://doi.org/10.3390/polym18121454 - 10 Jun 2026
Viewed by 163
Abstract
Chinese lacquerware is a multi-layered natural polymer composite whose characterization is complicated by burial degradation, organic–inorganic mixing, and the overlap of signals from lacquer, drying oils, proteins, polysaccharides, waxes, and pigments. This review evaluates analytical strategies for Chinese lacquerware by distinguishing three complementary [...] Read more.
Chinese lacquerware is a multi-layered natural polymer composite whose characterization is complicated by burial degradation, organic–inorganic mixing, and the overlap of signals from lacquer, drying oils, proteins, polysaccharides, waxes, and pigments. This review evaluates analytical strategies for Chinese lacquerware by distinguishing three complementary levels of evidence: morphological and elemental observation, chemically specific molecular fingerprinting, and biomolecular source recognition. Microscopy, Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, and scanning electron microscopy–energy dispersive spectroscopy (SEM-EDS) are useful for identifying stratigraphy, pigments, fillers, and functional groups, but they are often insufficient for assigning degraded organic matrices and trace additives independently. Pyrolysis–gas chromatography/mass spectrometry provides more specific molecular evidence through diagnostic marker classes, including alkyl catechols, alkyl phenols, nitrogen-containing pyrolysis products, anhydrosugars, long-chain aliphatics, aldehydes, and ketones. Immunological assays based on lacquer glycoproteins further complement chemical analysis by supporting biological source differentiation, although their reliability depends on protein preservation, extraction efficiency, and antibody specificity. Representative case studies, including a seventeenth-century Swedish lacquered pipe, the Nanyue Kingdom lacquered ear cup, and a Tang Dynasty lacquered leather artifact, show that robust interpretation requires cross-validation among stratigraphic, elemental, spectroscopic, chromatographic, immunological, and archaeological evidence. The review concludes that integrated analytical workflows can improve material identification, clarify manufacturing sequences, assess degradation uncertainty, and provide more reliable evidence for conservation decision-making and the reconstruction of historical lacquer craftsmanship. Full article
(This article belongs to the Section Polymer Chemistry)
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31 pages, 1088 KB  
Review
A Review on Catalyst Chemical Recycling Technologies for Production of Light Gaseous Compounds from Polyolefin Waste
by Gabriela Mattos, Lucas Leite, Rodrigo Bonfim, Larissa Carvalho, Natasha Sitton, Débora Miranda, Rodrigo Luciano, Normando Jesus, Marcio Nele and José Carlos Pinto
Processes 2026, 14(12), 1863; https://doi.org/10.3390/pr14121863 - 9 Jun 2026
Viewed by 218
Abstract
Chemical recycling of polyolefins is essential to mitigate plastic waste accumulation and promote circular economy strategies. Among the various chemical recycling pathways, catalytic pyrolysis, tandem catalyst systems, ethenolysis, hydrocracking, and hydrogenolysis have emerged as promising approaches for converting polyolefin waste into valuable hydrocarbons, [...] Read more.
Chemical recycling of polyolefins is essential to mitigate plastic waste accumulation and promote circular economy strategies. Among the various chemical recycling pathways, catalytic pyrolysis, tandem catalyst systems, ethenolysis, hydrocracking, and hydrogenolysis have emerged as promising approaches for converting polyolefin waste into valuable hydrocarbons, including gaseous, liquid, and solid products. This review provides a comprehensive survey of recent research on these methodologies, with a particular focus on the production of light gaseous hydrocarbons (C2–C4), bypassing the intermediate pyrolysis oil stage, potentially reducing contamination issues and simplifying downstream processing. In contrast to conventional reviews focused primarily on liquid products, the present work emphasizes strategies for enhancing the selective production of light gaseous hydrocarbons due to their potential application in circular monomer manufacturing. Aspects such as catalyst selection, reaction conditions, and product distribution are analyzed. Additionally, the current Technology Readiness Level (TRL) of the studied processes and their relative advantages, limitations, and perspectives for industrial applications are discussed. The analysis highlights catalytic pyrolysis with zeolites as the most mature and scalable technological alternative for manufacture of light compounds directly from polyolefin waste, while tandem catalyst systems and ethenolysis constitute promising but still emerging alternatives for targeted gas production. Full article
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29 pages, 10350 KB  
Review
Advances in Biochar Production and Performance for Sustainable Environment and Energy Applications
by Adnan Abbas, Saiqa Afzal, Muhammad Waseem, Muhammad Ahmad and Dayong Xu
Sustainability 2026, 18(12), 5865; https://doi.org/10.3390/su18125865 - 8 Jun 2026
Viewed by 350
Abstract
The urgent demand for sustainable carbon management and environmental remediation has accelerated research on biochar as a multifunctional material. This review critically evaluated over 250 peer-reviewed studies to elucidate the relationships between feedstock composition, thermochemical conversion processes, and the resulting physicochemical properties of [...] Read more.
The urgent demand for sustainable carbon management and environmental remediation has accelerated research on biochar as a multifunctional material. This review critically evaluated over 250 peer-reviewed studies to elucidate the relationships between feedstock composition, thermochemical conversion processes, and the resulting physicochemical properties of biochar. The analysis revealed that pyrolysis temperature is the dominant parameter governing biochar yield and structure, contributing up to ~50% of the variability, while feedstock composition strongly influences surface functionality and pore architecture. Low-temperature biochar (300–400 °C) exhibits higher cation exchange capacity and functional group density, whereas high-temperature biochar (>600 °C) demonstrates enhanced aromaticity, stability, and carbon sequestration potential. Advanced modification strategies significantly improve the adsorption capacity, catalytic activity, and energy applications. Despite these advances, major challenges remain, including lack of process standardization, limited long-term field validation, and uncertainties in carbon stability. This review identifies key research gaps and proposes future directions focusing on scalable production, life-cycle assessment, and integration into circular economy systems, thereby providing a comprehensive framework for the development of high-performance biochar technologies. Full article
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14 pages, 2383 KB  
Article
Experimental and Numerical Study on the Pyrolysis Pathways of C7H4F12O in a Simulated Battery Immersion System
by Ming Hu, Xuewen Geng, Wei Wang, Xingjian Kang, Yang Guo and Biao Zhou
Fire 2026, 9(6), 242; https://doi.org/10.3390/fire9060242 - 5 Jun 2026
Viewed by 301
Abstract
Lithium-ion batteries have become crucial energy carriers in multiple core fields owing to their excellent comprehensive performance. Nevertheless, as battery energy and power densities continue to rise and operating conditions grow increasingly complex, thermal safety issues have become increasingly prominent. Immersion liquid cooling [...] Read more.
Lithium-ion batteries have become crucial energy carriers in multiple core fields owing to their excellent comprehensive performance. Nevertheless, as battery energy and power densities continue to rise and operating conditions grow increasingly complex, thermal safety issues have become increasingly prominent. Immersion liquid cooling technology has attracted widespread attention in academic and engineering fields for its outstanding heat transfer and temperature uniformity performance. As a core component of this technology, the selection of liquid coolants is of vital importance. Various coolants investigated in existing studies generally suffer from limitations to varying degrees. Against this backdrop, intrinsically safe fluorocarbon C7H4F12O (3F-135) serves as an ideal liquid cooling medium for lithium-ion batteries, thanks to its high thermal stability, superior electrical insulation and environmental friendliness (zero ODP, extremely low GWP). However, its decomposition mechanism and reaction pathways under extreme thermal runaway conditions of batteries remain unclear. In this study, a tube furnace was adopted to simulate high-temperature environments induced by thermal runaway, and gas chromatography–mass spectrometry (GC-MS) was employed to analyze decomposition products and decomposition ratios of 3F-135. Subsequently, density functional theory (DFT) calculations were utilized to construct the pyrolysis reaction network of 3F-135. Ultimately, the dominant pyrolysis pathways in different temperature ranges were clarified, providing theoretical support for the application and selection of intrinsically safe liquid coolants. Full article
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23 pages, 963 KB  
Article
Post-Phytoremediation Feedstock-Derived Biochar in Supporting Miscanthus × giganteus Development on Post-Mining Soils
by Asil A. Nurzhanova, Asiya S. Nurmagambetova, Alexander Zakharov, Zhadyra Zhumasheva and Aigerim Mamirova
Agronomy 2026, 16(11), 1115; https://doi.org/10.3390/agronomy16111115 - 5 Jun 2026
Viewed by 315
Abstract
Environmental contamination by potentially toxic elements (PTEs) originating from industrial activities represents a major global challenge, necessitating the development of sustainable remediation strategies. While remediation of legacy (post-industrial) contamination has been relatively well studied, the remediation of ecosystems surrounding operating facilities subjected to [...] Read more.
Environmental contamination by potentially toxic elements (PTEs) originating from industrial activities represents a major global challenge, necessitating the development of sustainable remediation strategies. While remediation of legacy (post-industrial) contamination has been relatively well studied, the remediation of ecosystems surrounding operating facilities subjected to increasing PTE loads remains insufficiently investigated. Therefore, the present study evaluated the efficacy of biochar derived from post-phytoremediation Miscanthus × giganteus (M×g) biomass to optimise the phytoremediation process using soil from an operating facility in a pot system. Valorisation of 29.0 kg of waste biomass yielded 12.8 kg of biochar (44.2%) with a high specific surface area (672 m2 g−1). Despite PTE enrichment during pyrolysis, the biochar was classified safe according to IBI thresholds. A pot experiment was conducted using contaminated and local background soils, amended with 3% (w/w) Miscanthus-derived biochar. Biochar application significantly improved plant performance in contaminated soil, increasing plant height, aboveground biomass, and root parameters by up to 208%, while restoring chlorophyll content and reducing stress indicators such as proline. Furthermore, biochar reduced PTE accumulation in plant tissues and supported the production of less contaminated biomass. These findings demonstrate that post-phytoremediation biomass-derived biochar enhances phytomanagement efficiency and supports sustainable biomass valorisation within a circular economy framework. Full article
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17 pages, 6180 KB  
Article
Mechanical Performance and Sustainability Assessment of Mortar Incorporating Recycled Chicken Bone Powder
by Kyu-Chang Kim, Sung-Mu Han and Jun-Mo Yang
Buildings 2026, 16(11), 2256; https://doi.org/10.3390/buildings16112256 - 3 Jun 2026
Viewed by 203
Abstract
This study investigated the feasibility of using hydroxyapatite (HAp) derived from pyrolyzed waste chicken bones as a sustainable cement replacement material for cement mortar. Commercial tricalcium phosphate (TCP), which belongs to the same calcium phosphate family but possesses distinct crystalline characteristics, was used [...] Read more.
This study investigated the feasibility of using hydroxyapatite (HAp) derived from pyrolyzed waste chicken bones as a sustainable cement replacement material for cement mortar. Commercial tricalcium phosphate (TCP), which belongs to the same calcium phosphate family but possesses distinct crystalline characteristics, was used as a comparative material. HAp and TCP were incorporated as partial cement replacements at 2, 5, 10, and 20% by weight, and the workability, compressive strength, flexural strength, microstructure, and CO2 emission characteristics of the resulting mortars were evaluated. The results showed that low replacement ratios improved early-age strength owing to the micro-filler effect of fine calcium phosphate particles. In particular, the HAp mixtures exhibited superior long-term performance compared with the TCP mixtures, with the 2% HAp mixture achieving the highest compressive strength of 54.5 MPa at 56 days. Flexural strength results showed a similar trend, with HAp effectively suppressing microcrack propagation through improved matrix densification and interfacial bonding. However, replacement ratios exceeding 10% reduced mechanical performance due to cement dilution, increased porosity, and particle agglomeration. SEM observations confirmed that HAp replacement levels of 2–5% densified the mortar matrix, whereas excessive replacement caused localized agglomeration and microstructural defects. The carbon emission assessment indicated that pyrolysis reduced direct CO2 emissions compared with incineration by immobilizing part of the carbon in solid char; however, laboratory-scale pyrolysis increased total emissions because of high electricity consumption. Nevertheless, process integration with cement clinker production could enable waste valorization and carbon reduction by utilizing existing high-temperature kiln systems. Overall, chicken bone-derived HAp–carbon composite demonstrated strong potential as an eco-friendly cement replacement material, with an optimal replacement ratio of 5% or less. Full article
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37 pages, 2807 KB  
Article
Advanced Analytical Framework for Pyrolysis Product Characterization and Emission Profiling in Mixed Plastic Waste: Implications for Recycling Strategy
by Aiping Chen, Saumitra Saxena, Vasileios G. Samaras and Bassam Dally
Polymers 2026, 18(11), 1381; https://doi.org/10.3390/polym18111381 - 2 Jun 2026
Viewed by 360
Abstract
Chemical recycling of mixed plastic waste can recover hydrocarbon products, but additive-derived non-intentionally added substances (NIASs) and other volatile or extractable residues may affect product quality and safety. In this study, six polyolefin-rich waste streams (P1–P6) were analyzed by analytical pyrolysis coupled with [...] Read more.
Chemical recycling of mixed plastic waste can recover hydrocarbon products, but additive-derived non-intentionally added substances (NIASs) and other volatile or extractable residues may affect product quality and safety. In this study, six polyolefin-rich waste streams (P1–P6) were analyzed by analytical pyrolysis coupled with comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (Py–GC×GC–TOF–MS), while three additional consumer-grade plastics (P7–P9) were examined by headspace/solvent-extraction GC–MS and aqueous migration testing to profile volatile organic compounds (VOCs), semi-volatile organic compounds (SVOCs), and water migrants. Under rapid pyrolysis at 650 °C, the condensable products were dominated by C5–C30 aliphatic hydrocarbons. Polyethylene (PE)-rich feeds produced mainly n-paraffins and α-olefins, whereas polypropylene (PP)-rich feeds produced more branched olefins and modest mono-aromatics. Oxygenated compounds were negligible in non-oxidized feeds, but persisted at low levels in weathered high-density polyethylene (HDPE), consistent with pre-existing oxidation. Antioxidant-derived NIASs, including 2,4-di-tert-butylphenol and an Irganox 1010-related spiro-dione, were detected at trace to low area-fraction levels. VOC/SVOC and migration analyses revealed mainly low-intensity hydrocarbons, esters, antioxidant-related degradation products, caprolactam, and selected plasticizer-related compounds. These results show that relatively clean polyolefin streams can yield hydrocarbon-rich pyrolysates, but oxidized PE and additive-derived NIASs remain important quality-control targets. The GC-based methods used here characterize the volatile, condensable, and readily extractable fraction and do not represent the total contaminant load of the source waste. Full article
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16 pages, 2400 KB  
Article
Molecular Dynamics Study on the Mechanism of Coal High-Temperature Pyrolysis Based on Machine Learning Potential
by Menghao Ren, Rongheng Gou, Hanyu Chen, Tian-Min Wu, Shansong Gao, Dao Li, Haisheng Li, Qing Zheng and Yanjun Zhang
Chemistry 2026, 8(6), 75; https://doi.org/10.3390/chemistry8060075 - 1 Jun 2026
Viewed by 182
Abstract
Understanding the atomic-scale mechanisms of coal pyrolysis is essential for efficient coal utilization and carbon-neutral energy strategies, yet conventional computational approaches often struggle to balance between the high accuracy of quantum-chemical calculations and the efficiency of reactive force fields. To overcome this limitation, [...] Read more.
Understanding the atomic-scale mechanisms of coal pyrolysis is essential for efficient coal utilization and carbon-neutral energy strategies, yet conventional computational approaches often struggle to balance between the high accuracy of quantum-chemical calculations and the efficiency of reactive force fields. To overcome this limitation, we proposed a multiscale computational framework integrating high-throughput density functional theory (DFT) calculations, ReaxFF-based configuration sampling, YARP reaction enumeration, and DPA3-based machine learning potentials (MLPs). Two coal-specific MLPs, DPA3-coal and DPA3-coal@dftb, were constructed and systematically benchmarked on both small molecular systems and larger C20–30 coal fragments extracted from MD simulations. DPA3-coal@dftb model demonstrated significantly improved accuracy over ReaxFF in predicting energies and atomic forces while maintaining good transferability. To balance computational efficiency and accuracy in large-scale simulations, the DPA3-coal model was employed to perform accelerated reactive molecular dynamics simulations of a Solomon-type bituminous coal molecule from 1600 to 2600 K. The simulations revealed temperature-dependent evolution of coke, tar, and gas products, including secondary condensation and deep-cracking processes at elevated temperatures. Higher-level DFT calculations further confirmed the thermodynamic consistency of key reaction pathways involving radical formation, H-transfer, recombination, and CO generation, indicating that coal-specific MLPs provide an effective atomistic tool for investigating mechanistic trends in coal pyrolysis. Full article
(This article belongs to the Special Issue AI and Big Data in Chemistry)
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14 pages, 7778 KB  
Article
Effect of Calcination Temperature of FeCoOx/Al2O3 Catalyst on the Catalytic Pyrolysis of High-Density Polyethylene
by Xuemei Zheng, Ying Zhang, Xulong Yang, Chao Yuwen, Bingguo Liu and Aiyuan Ma
Materials 2026, 19(11), 2340; https://doi.org/10.3390/ma19112340 - 1 Jun 2026
Viewed by 260
Abstract
Catalytic pyrolysis has emerged as a promising approach for converting waste plastics into high-value-added chemicals and fuels. This study aims to investigate the effect of calcination temperature on the catalytic performance of FeCoOx/Al2O3 catalysts for high-density polyethylene (HDPE) [...] Read more.
Catalytic pyrolysis has emerged as a promising approach for converting waste plastics into high-value-added chemicals and fuels. This study aims to investigate the effect of calcination temperature on the catalytic performance of FeCoOx/Al2O3 catalysts for high-density polyethylene (HDPE) pyrolysis and to optimize the catalyst preparation conditions for maximizing valuable product yields. FeCoOx/Al2O3 catalysts were synthesized via a hydrothermal method and calcined at various temperatures (300–700 °C). The results demonstrate that calcination temperature significantly influences product distribution: gas yield increased with rising calcination temperature, whereas carbon yield, hydrogen yield, and hydrogen content decreased accordingly. Among all tested temperatures, the catalyst calcined at 500 °C achieved the optimal performance, yielding solid carbon at 23.0 wt. % with a hydrogen content of 80 vol.%. This superior performance can be attributed to its larger specific surface area, a richer pore structure, and better reducibility compared to those calcined at higher temperatures, which also facilitated the formation of solid carbon with the highest degree of graphitization and purity. This work provides technical guidance for the high-value utilization of waste plastics through catalytic pyrolysis. Full article
(This article belongs to the Special Issue Research on Waste Plastics and Rubber: Degradation and Recycling)
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18 pages, 5819 KB  
Article
Torrefaction of Demineralized Wood with Flue Gas: Kinetics, Product Distribution, and Thermal Conversion
by Xiaoyu Zhang, Jingkun Han, Shan Cheng, Hong Tian, Jing Gu and Xiaoteng Jiang
Polymers 2026, 18(11), 1370; https://doi.org/10.3390/polym18111370 - 31 May 2026
Viewed by 244
Abstract
Flue gas torrefaction is an emerging biomass pretreatment technology that utilizes industrial flue gas as a reactive medium to replace inert atmospheres. However, the intrinsic complexity of biomass and the catalytic interference of ash hinder mechanistic elucidation. This study investigated the torrefaction behavior [...] Read more.
Flue gas torrefaction is an emerging biomass pretreatment technology that utilizes industrial flue gas as a reactive medium to replace inert atmospheres. However, the intrinsic complexity of biomass and the catalytic interference of ash hinder mechanistic elucidation. This study investigated the torrefaction behavior of demineralized poplar wood under N2, CO2, dry flue gas (DFG), and wet flue gas (WFG) at 300 °C for 5–20 min. Thermogravimetric analysis combined with kinetic modeling (FWO, KAS, and CR methods) revealed that the apparent activation energy (Eα) varied non-monotonically with atmosphere oxidizability. Under N2, the average Eα was 177 kJ/mol following the three-dimensional diffusion model (D5). CO2 gave the highest average Eα (314 kJ/mol) with the Avrami–Erofeev nucleation model (A1/4). DFG and WFG significantly reduced the average Eα to 133 and 128 kJ/mol, respectively, both following the A1/3 model. Consistently, WFG yields the lowest char and the highest gas yield. XPS and FTIR analyses indicated that flue gas atmospheres, especially WFG, promoted deeper deoxygenation and aromatization of biochar. Tar composition underwent a noticeable transition from ketones to aldehydes and saccharides under flue gas conditions, with the most remarkable variation observed under WFG. Gaseous products were dominated by CO2 under N2 and by CO under CO2, while DFG and WFG produced moderate and stable gas compositions. These findings demonstrate that flue gas torrefaction, particularly under WFG, effectively enhances biomass effectively upgrades biomass quality by regulating pyrolysis kinetics and product distribution, and demineralized biomass is a suitable intermediate model for mechanistic investigation. Full article
(This article belongs to the Special Issue Thermochemical Conversion of Polymer Waste)
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24 pages, 9503 KB  
Article
Linking Degradation Pathways, Additive Transformation, and Contaminant Profiles in Post-Consumer HDPE: Implications for Recycling Quality
by Marek Kucbel, Helena Raclavská, Jana Růžičková, Michal Šafář, Barbora Švédová, Karolina Slamová, Pavel Kantor and Petr Braun
Polymers 2026, 18(11), 1369; https://doi.org/10.3390/polym18111369 - 31 May 2026
Viewed by 223
Abstract
The chemical complexity of post-consumer plastics represents a major challenge for achieving high-quality recycling. In this study, post-consumer high-density polyethylene (HDPE) packaging materials were analysed using pyrolysis–gas chromatography–mass spectrometry (Py-GC/MS) to investigate relationships between compound origin, degradation pathways, and contaminant profiles. More than [...] Read more.
The chemical complexity of post-consumer plastics represents a major challenge for achieving high-quality recycling. In this study, post-consumer high-density polyethylene (HDPE) packaging materials were analysed using pyrolysis–gas chromatography–mass spectrometry (Py-GC/MS) to investigate relationships between compound origin, degradation pathways, and contaminant profiles. More than one hundred organic compounds were detected and classified into four main groups: product-related inputs, polymer formulation chemistry, polymer degradation processes, and external contamination. Polymer degradation products, particularly radical rearrangement and cyclisation compounds, represented the most diverse group, indicating advanced transformation of the polymer matrix associated with repeated processing. Additive-derived compounds, including phenolic structures and epoxide-containing species, contributed to the pool of non-intentionally added substances (NIAS), while persistent compounds, such as fluoropolymer-derived residues, were detected across most samples. In contrast, product-related inputs showed high variability and a generally lower contribution. Multivariate analysis revealed that samples were not clustered according to product category but rather distributed along gradients defined by degradation, additive transformation, and contamination processes. These findings demonstrate that the chemical composition of recycled HDPE is determined or influenced by multiple independent factors. The results support the need for chemistry-informed recycling strategies. Full article
(This article belongs to the Special Issue Upcycling and Resource Recovery of Waste Polymers)
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