MoleculesPub Date : 2025-03-14DOI: 10.3390/molecules30061317
Justyna Szulc, Tomasz Grzyb, Joanna Nizioł, Sumi Krupa, Wiktoria Szuberla, Tomasz Ruman
{"title":"Direct 3D Mass Spectrometry Imaging Analysis of Environmental Microorganisms.","authors":"Justyna Szulc, Tomasz Grzyb, Joanna Nizioł, Sumi Krupa, Wiktoria Szuberla, Tomasz Ruman","doi":"10.3390/molecules30061317","DOIUrl":"10.3390/molecules30061317","url":null,"abstract":"<p><p>Assessing the spatial distribution of microorganisms' metabolites in growth medium remains a challenge. Here, we present the first use of the newly developed LARAPPI/CI-MSI 3D (laser ablation remote atmospheric pressure photoionization/chemical ionization mass spectrometry imaging) method for direct three-dimensional (3D) mass spectrometry imaging of bacterial and fungal metabolites in solid culture media. Two-dimensional (2D) MSI was also performed, and it indicated the presence of metabolites belonging to, and including, amino acids and their derivatives, dipeptides, organic acids, fatty acids, sugars and sugar derivatives, benzene derivatives, and indoles. Distribution at a selected depth within the culture medium with the estimation of concentration across all dimensions of 16 metabolites was visualized using LARAPPI/CI-MSI 3D. The imaging results were correlated with the results of ultra-high-performance liquid chromatography-ultra-high-resolution mass spectrometry (UHPLC-UHRMS). A total of 351-393 chemical compounds, depending on the tested microorganism, were identified, while 242-262 were recognized in the HMDB database in MetaboAnalyst (v 6.0). The LARAPPI/CI-MSI 3D method enables the rapid screening of the biotechnological potential of environmental strains, facilitating the discovery of industrially valuable biomolecules.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11946574/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and Characterization of Se<sup>4+</sup>@TiO<sub>2</sub>/PET Composite Photocatalysts with Enhanced Photocatalytic Activity by Simulated Solar Irradiation and Antibacterial Properties.","authors":"Yu Ren, Rui Luan, Ziyao Zhao, Lina Tang, Chunxia Wang, Yuehui Li, Meixian Li","doi":"10.3390/molecules30061306","DOIUrl":"10.3390/molecules30061306","url":null,"abstract":"<p><p>To fabricate recyclable catalytic materials with high catalytic activity, Se<sup>4+</sup>@TiO<sub>2</sub> photocatalytic materials were synthesized by the sol-gel method. By introducing free radicals on the surface of polyester (PET) fabrics through plasma technology, Se<sup>4+</sup>@TiO<sub>2</sub>/PET composite photocatalytic materials with high photocatalytic activity were prepared. The surface morphology, crystal structure, chemical composition, and photocatalytic performance were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet-visible absorption spectroscopy (UV-Vis), and photoluminescence spectroscopy (PL), respectively. The photocatalytic degradation performance was determined by assessing the degradation of azo dye methyl orange under simulated solar irradiation. The results demonstrated that Se<sup>4+</sup>@TiO<sub>2</sub>/PET exhibited a superior degradation rate of methyl orange, reaching up to 81% under simulated sunlight. The PL spectra indicated that the electron-hole pair separation rate of Se<sup>4+</sup>@TiO<sub>2</sub>/PET was higher than that of TiO<sub>2</sub>/PET. Furthermore, UV-Vis spectroscopy demonstrated that the relative forbidden band gap of Se<sup>4+</sup>@TiO<sub>2</sub>/PET was determined to be 2.9 eV. The band gap of Se<sup>4+</sup>@TiO<sub>2</sub>/PET was narrower, and the absorption threshold shifted toward the visible region, indicating a possible increase in its catalytic activity in simulated solar irradiation. In addition, the antibacterial properties of Se<sup>4+</sup>@TiO<sub>2</sub>/PET were subsequently investigated, achieving 99.99% and 98.47% inhibition against <i>S. aureus</i> and <i>E. coli</i>, respectively.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944885/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-14DOI: 10.3390/molecules30061307
Yi Peng, Lingyun Liu, Qingfeng Xu, Yuqiang Luo, Jianzhi Bai, Xifeng Xie, Huanbing Wei, Wenwang Wei, Kai Xiao, Wenhong Sun
{"title":"Improvement of GaN-Based Device Performance by Plasma-Enhanced Chemical Vapor Deposition (PECVD) Directly Preparing h-BN with Excellent Thermal Management Characteristics.","authors":"Yi Peng, Lingyun Liu, Qingfeng Xu, Yuqiang Luo, Jianzhi Bai, Xifeng Xie, Huanbing Wei, Wenwang Wei, Kai Xiao, Wenhong Sun","doi":"10.3390/molecules30061307","DOIUrl":"10.3390/molecules30061307","url":null,"abstract":"<p><p>As the demand for high voltage levels and fast charging rates in the electric power industry increases, the third-generation semiconductor materials typified by GaN with a wide bandgap and high electron mobility have become a central material in technological development. Nonetheless, thermal management challenges have persistently been a critical barrier to the extensive adoption of gallium-nitride-based devices. The integration of two-dimensional materials into GaN-based applications stands out as a significant strategy for tackling heat-dissipation problems. However, the direct preparation of two-dimensional materials on gallium nitride is rather challenging. In this study, high-quality h-BN was prepared directly on GaN films using plasma-enhanced chemical vapor deposition, which revealed that the introduction of appropriately sized active sites is key to the growth of h-BN. Owing to the high in-plane thermal conductivity of h-BN, the thermal conductivity of the sample has been enhanced from 218 W·m<sup>-1</sup> K<sup>-1</sup> to 743 W·m<sup>-1</sup> K<sup>-1</sup>. Ultraviolet photodetectors were constructed based on the obtained h-BN/GaN heterostructure and maintained excellent detection performance under high-temperature conditions, with detectivity and responsivity at 200 °C of 2.26 × 10<sup>13</sup> Jones and 1712.4 mA/W, respectively. This study presents innovative concepts and provides a foundation for improving the heat-dissipation capabilities of GaN-based devices, thereby promoting their broader application.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944708/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-14DOI: 10.3390/molecules30061298
Yirong Zhao, Junxia Su, Bingqi Zhou, Fujie Li, Kang Mao, Muhammad Umair, Guopei Huang, Hua Zhang
{"title":"Development of New Dual-Purpose Environmental Strategies for Effective Antibiotic Degradation Using Red Mud-Based Fenton Oxidation Catalysts.","authors":"Yirong Zhao, Junxia Su, Bingqi Zhou, Fujie Li, Kang Mao, Muhammad Umair, Guopei Huang, Hua Zhang","doi":"10.3390/molecules30061298","DOIUrl":"10.3390/molecules30061298","url":null,"abstract":"<p><p>Mitigating antibiotic pollution is essential to combating antibiotic resistance, safeguarding ecosystems, ensuring food and water safety, and preserving the efficacy of antibiotics. Simultaneously, the comprehensive utilization of red mud is a key approach to reducing resource waste and ecological damage. This study investigates the use of iron components from red mud to prepare RM-nZVI/Ni for Fenton-like reactions, aimed at degrading antibiotics in water. By leveraging the inherent iron content in red mud, RM-nZVI/Ni was developed to achieve a dual-purpose environmental strategy: antibiotic degradation and solid waste resource recycling. The results demonstrate that 0.02 g/L of sulfamethoxazole (SMX) can be fully degraded within 15 min using 0.1 g/L of RM-nZVI/Ni and 6 mM of H<sub>2</sub>O<sub>2</sub>. Hydroxyl radicals (·OH) and Ni were identified as key contributors to SMX removal. Moreover, this system exhibits universality in degrading common antibiotics such as LFX, NFX, CIP, and TC. LC-MS analysis and DFT theoretical calculations indicate that the degradation byproducts are of lower toxicity or are non-toxic. Additionally, cost analysis suggests that RM-nZVI/Ni is a cost-effective and efficient catalyst. This research gives valuable insights into antibiotic degradation using red mud-based catalysts and offers guidance for expanding the high-value applications of red mud.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11945986/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis of Magnetic Biosorbent from Bamboo Powders and Their Application for Methylene Blue Removal from Aqueous Solution: Kinetics, Isotherm, and Regeneration Studies.","authors":"Yaohui Xu, Yang Zhou, Yunxuan Zhou, Pingkeng Wu, Liangjuan Gao, Zhao Ding","doi":"10.3390/molecules30061320","DOIUrl":"10.3390/molecules30061320","url":null,"abstract":"<p><p>Bamboo is known as the \"world's second largest forest\". The bamboo industry has become a globally recognized green industry, and the research and development of bamboo-based products have huge economic, ecological, and cultural values. In this study, a biosorbent with magnetically sensitive properties was developed based on natural bamboo powders (BPs) for the removal of methylene blue (MB) dye from aqueous solution. The selected BPs with 60 mesh were magnetized by loading Fe<sub>3</sub>O<sub>4</sub> using an in situ co-precipitation process. The adsorption-desorption equilibrium was nearly established after 30 min, achieving a removal efficiency of 97.7% for 5.0 g/L BPs/Fe<sub>3</sub>O<sub>4</sub> in a 20 mg/L MB solution. The removal efficiency of MB by 5.0 g/L BPs/Fe<sub>3</sub>O<sub>4</sub> exhibited a remarkable enhancement, escalating from 33.9% at pH = 5 to an impressive 93.9% at pH = 11 in a 50 mg/L MB solution. The linear fitting method demonstrated greater suitability for characterizing the adsorption process compared to the nonlinear fitting method, which encompassed both adsorption isotherms and kinetics studies. Among these approaches, the adsorption isotherms were well-fitted to the Langmuir model, while the kinetics were accurately represented by the pseudo-second-order model. The removal efficiency by the recycled BPs/Fe<sub>3</sub>O<sub>4</sub> adsorbent remained at 97.3% over five consecutive cycles, proving that BPs/Fe<sub>3</sub>O<sub>4</sub> has a high potential for being used as a highly efficient biosorbent. Moreover, the BPs/Fe<sub>3</sub>O<sub>4</sub> biosorbent had superparamagnetism with strong magnetic sensitivity, which could facilitate the sustainable removal of hazardous dye from the aqueous solution in practical applications.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944969/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synergistic Mechanism of Hydroxyl Regulation and a Polyvinylpyrrolidone Surfactant in Enhancing the Catalytic Oxidation Abilities of BiOBr.","authors":"Yiran Zhang, Boyuan Xuan, Jiekai Wang, Xiang Chen, Changwei Zhao, Lixia Zhao, Jing Kang","doi":"10.3390/molecules30061286","DOIUrl":"10.3390/molecules30061286","url":null,"abstract":"<p><p>The rational design of BiOBr photocatalysts with optimized surface properties and enhanced photooxidative capacities is crucial. This study proposes a synergistic strategy combining hydroxyl-rich solvents with polyvinylpyrrolidone (PVP) surfactants to modulate the structural and electronic properties of BiOBr through a solvothermal approach. The resulting self-assembled microspheres demonstrated exceptional efficiency in degrading ciprofloxacin (CIP), methyl orange (MO), and rhodamine B (RhB). Among the synthesized variants, BiOBr-EG-PVP (fabricated with ethylene glycol and PVP) exhibited the highest photocatalytic activity, achieving near-complete removal of 20 mg/L CIP and RhB within 10 min under visible light irradiation, with degradation rates 60.12-101.73 times higher than pristine BiOBr. The structural characterization revealed that ethylene glycol (EG) not only induced the formation of self-assembled microspheres but also introduced abundant surface hydroxyl groups, which simultaneously enhanced the hole-mediated oxidation capabilities. The incorporation of PVP further promoted the development of hierarchical honeycomb-like microspheres and synergistically enhanced both the hydroxyl group density and photooxidative potential through interfacial engineering. Density functional theory (DFT) calculations confirmed that the enhanced photooxidative performance originated from an increased surface oxygen content. This work elucidates the synergistic effects of hydroxyl-rich solvents and surfactant modification in the fabrication of advanced BiOBr-based photocatalysts, providing new insights for high-performance photocatalysis for environmental remediation.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11945476/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-13DOI: 10.3390/molecules30061296
Sara Lacerda, Robin M de Kruijff, Kristina Djanashvili
{"title":"The Advancement of Targeted Alpha Therapy and the Role of Click Chemistry Therein.","authors":"Sara Lacerda, Robin M de Kruijff, Kristina Djanashvili","doi":"10.3390/molecules30061296","DOIUrl":"10.3390/molecules30061296","url":null,"abstract":"<p><p>Recent years have seen a swift rise in the use of α-emitting radionuclides such as <sup>225</sup>Ac and <sup>223</sup>Ra as various radiopharmaceuticals to treat (micro)metastasized tumors. They have shown remarkable effectiveness in clinical practice owing to the highly cytotoxic α-particles that are emitted, which have a very short range in tissue, causing mainly double-stranded DNA breaks. However, it is essential that both chelation and targeting strategies are optimized for their successful translation to clinical application, as α-emitting radionuclides have distinctly different features compared to β<sup>-</sup>-emitters, including their much larger atomic radius. Furthermore, upon α-decay, any daughter nuclide irrevocably breaks free from the targeting molecule, known as the recoil effect, dictating the need for faster targeting to prevent healthy tissue toxicity. In this review we provide a brief overview of the current status of targeted α-therapy and highlight innovations in α-emitter-based chelator design, focusing on the role of click chemistry to allow for fast complexation to biomolecules at mild labeling conditions. Finally, an outlook is provided on different targeting strategies and the role that pre-targeting can play in targeted alpha therapy.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944744/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-13DOI: 10.3390/molecules30061291
Eliav Peretz, Noa Ashkenazi, Sanaa Musa
{"title":"Cannabidiol-Based Thiosemicarbazones: A Preliminary Study Evaluating Their Anti-Tyrosinase Properties.","authors":"Eliav Peretz, Noa Ashkenazi, Sanaa Musa","doi":"10.3390/molecules30061291","DOIUrl":"10.3390/molecules30061291","url":null,"abstract":"<p><p>Cannabidiol (CBD), a non-psychoactive cannabinoid, has attracted significant research interest due to its antioxidant, anti-inflammatory, and neuroprotective properties. As a versatile scaffold in drug discovery, CBD has been widely explored for developing novel therapeutics. In this study, we synthesized and evaluated the anti-tyrosinase activity of CBD-based thiosemicarbazones. Structure-activity relationship (SAR) analyses were conducted to assess the impact of various functional groups on tyrosinase inhibition, including an evaluation of inhibitory kinetics for selected compounds. The synthesized derivatives demonstrated potent tyrosinase inhibition, with activity comparable to kojic acid, a standard tyrosinase inhibitor. Given the crucial role of tyrosinase in melanin biosynthesis, these findings suggest that CBD-based thiosemicarbazones could serve as promising candidates for managing tyrosinase-related disorders, including hyperpigmentation and melanogenesis-related conditions. Moreover, the presence of thiosemicarbazone moieties may contribute to the observed inhibitory effects, potentially through metal chelation at the enzyme's active site. This study provides valuable insights into the design of CBD-derived inhibitors targeting tyrosinase. Further optimization and in-depth biological evaluation are warranted to explore their full therapeutic potential.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944387/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143719942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-13DOI: 10.3390/molecules30061287
Mafalda Alexandra Silva, Tânia Gonçalves Albuquerque, Diana Melo Ferreira, Rita C Alves, Maria Beatriz P P Oliveira, Helena S Costa
{"title":"Nutritional and Bioactive Profiling of <i>Cucumis melo</i> L. By-Products: Towards a Circular Food Economy.","authors":"Mafalda Alexandra Silva, Tânia Gonçalves Albuquerque, Diana Melo Ferreira, Rita C Alves, Maria Beatriz P P Oliveira, Helena S Costa","doi":"10.3390/molecules30061287","DOIUrl":"10.3390/molecules30061287","url":null,"abstract":"<p><p>Food waste, due to the high quantities produced, becomes a significant environmental, economic, and social challenge worldwide. Simultaneously, the rising prevalence of chronic diseases has intensified the demand for healthier food options. A promising approach to address these issues involves the valorisation of food by-products for the development of innovative and healthier food products. <i>Cucumis melo</i> L., commonly consumed as a fruit, generates peels and seeds that are typically discarded. In the present study, the nutritional composition and antioxidant potential of pulp, peel, and seeds of <i>C. melo</i> L. (yellow and green melon) were comprehensively evaluated. The seeds were identified as a rich source of dietary fibre (39.0 and 39.7 g/100 g dw; <i>p</i> > 0.05) and protein (21.0 and 21.3 g/100 g dw; <i>p</i> > 0.05), exhibiting an appealing fatty acid profile. The peel contains high levels of dietary fibre (39.7 and 47.1 g/100 g dw; <i>p</i> > 0.05) and total phenolic compounds (1976 and 2212 mg GAE/100 g dw; <i>p</i> > 0.05), suggesting significant bioactive potential. The peels showed a high antioxidant capacity for both methods used, DPPH• (120 and 144 mg TE/100 g dw; <i>p</i> > 0.05) and FRAP (6146 and 7408 mg TE/100 g dw; <i>p</i> > 0.05) assays. Potassium emerged as the predominant mineral in the seeds (799 and 805 mg/100 dw; <i>p</i> > 0.05), while glutamic acid was the most abundant amino acid (4161 and 4327 mg/100 g dw; <i>p</i> > 0.05). These findings emphasise the antioxidant and nutritional properties of <i>C. melo</i> L. by-products, highlighting their potential for inclusion in novel food formulations. This study not only advances the understanding of <i>C. melo</i> L. properties but also supports the reduction of food waste and promotes sustainability within the food supply chain.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11944493/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MoleculesPub Date : 2025-03-13DOI: 10.3390/molecules30061300
Harald Mehling, Jan Thoen, Christ Glorieux, Mary Anne White
{"title":"High-Accuracy and High-Resolution Calorimetry Revealing New Correlations of Phase Change Enthalpy, Entropy, and Number of Carbon Atoms <i>n</i> in <i>n</i>-Alkanes.","authors":"Harald Mehling, Jan Thoen, Christ Glorieux, Mary Anne White","doi":"10.3390/molecules30061300","DOIUrl":"10.3390/molecules30061300","url":null,"abstract":"<p><p>Correlations between material properties are useful in engineering, and in addition, the underlying common mechanisms allow for a better understanding of the origins of the properties. Properties related to phase changes are an example, being important, e.g., in thermodynamic applications. For <i>n</i>-alkanes used, e.g., as phase change materials for thermal energy storage, linear correlations between enthalpy changes and entropy changes in phase transitions, as well as the number of carbon atoms <i>n</i>, have been observed and described by many researchers. Different correlations for odd and even <i>n</i> were found, though still with significant outliers. In this work, data from high-accuracy and high-resolution calorimetry were used for the analysis of enthalpy and entropy changes for alkanes with <i>n</i> = 14 to 30. The analysis shows more, and different, correlations than described in the previously published literature. Specifically, the 'outliers' have a physical and chemical origin, rooted in the phase transitions present in the specific <i>n</i>-alkanes, not just in whether <i>n</i> is odd or even. These detailed findings promise a better understanding of the thermodynamics of phase transitions.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 6","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11945070/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143720773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}