Aleksandr V. Akimov , Alexandr S. Shmakov , Rostislav V. Pisarev , Sadulla R. Allayarov , Anna V. Pisareva , Uliana V. Pinaeva , Georgy A. Khromov , Andrey А. Tyutyunov , Alexander N. Nechaev , Pavel Yu. Apel , Yury A. Dobrovolsky , Sergei V. Tokarev , Matthew P. Confer , David A. Dixon
{"title":"Corrigendum to “Paramagnetic centers in ion bombarded polyvinylidenefluoride” [Journal of Fluorine Chemistry, 2026, 289, 110526]","authors":"Aleksandr V. Akimov , Alexandr S. Shmakov , Rostislav V. Pisarev , Sadulla R. Allayarov , Anna V. Pisareva , Uliana V. Pinaeva , Georgy A. Khromov , Andrey А. Tyutyunov , Alexander N. Nechaev , Pavel Yu. Apel , Yury A. Dobrovolsky , Sergei V. Tokarev , Matthew P. Confer , David A. Dixon","doi":"10.1016/j.jfluchem.2026.110541","DOIUrl":"10.1016/j.jfluchem.2026.110541","url":null,"abstract":"","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"290 ","pages":"Article 110541"},"PeriodicalIF":1.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147397697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shizhao Yang , Jun Ma , Xin Xu , Jianqiang Hu , Li Guo , Jingpei Cao , Teng Chen
{"title":"Thermal decomposition behavior of branched and linear perfluoropolyether lubricants","authors":"Shizhao Yang , Jun Ma , Xin Xu , Jianqiang Hu , Li Guo , Jingpei Cao , Teng Chen","doi":"10.1016/j.jfluchem.2026.110548","DOIUrl":"10.1016/j.jfluchem.2026.110548","url":null,"abstract":"<div><div>Perfluoropolyether (PFPE) lubricants play a significant role in the aerospace industry due to their outstanding chemical stability, thermal stability and anti-wear properties, however, their decomposition behavior has not been revealed fully. Herein, the decomposition mechanism and performance characteristics of four types of PFPE lubricants are investigated thoroughly by means of <em>in situ</em> heating fourier-transform infrared spectroscopy (<em>in situ</em> FTIR) and pyrolysis-gas chromatography/mass spectrometry (Py-GCMS). The results show that the specific sequence of antioxidant ability of PFPE is Fomblin Z03>Fomblin LC80>Fomblin M03≈Fomblin Y04. Moreover, metals can accelerate the oxidation of PFPE lubricants, generating acids, esters and anhydrides, resulting in an increase of acid value from 0.0025 mg KOH/g to 0.0109 mg KOH/g and 7.7 per cent increase in kinematic viscosity for Fomblin M03 after oxidation in 260 °C for 72 h. This work provides a technical scheme for the safe use of perfluoroalkylpolyether lubricants and promotes the research and application of new-generation ultra-high-temperature aviation engine lubricants.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"290 ","pages":"Article 110548"},"PeriodicalIF":1.9,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147397908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aleksandr V. Akimov , Alexandr S. Shmakov , Rostislav V. Pisarev , Sadulla R. Allayarov , Anna V. Pisareva , Uliana V. Pinaeva , Georgy A. Khromov , Andrey А. Tyutyunov , Alexander N. Nechaev , Pavel Yu. Apel , Yury A. Dobrovolsky , Sergei V. Tokarev , Matthew P. Confer , David A. Dixon
{"title":"Paramagnetic centers in ion bombarded poly(vinylidene fluoride)","authors":"Aleksandr V. Akimov , Alexandr S. Shmakov , Rostislav V. Pisarev , Sadulla R. Allayarov , Anna V. Pisareva , Uliana V. Pinaeva , Georgy A. Khromov , Andrey А. Tyutyunov , Alexander N. Nechaev , Pavel Yu. Apel , Yury A. Dobrovolsky , Sergei V. Tokarev , Matthew P. Confer , David A. Dixon","doi":"10.1016/j.jfluchem.2025.110526","DOIUrl":"10.1016/j.jfluchem.2025.110526","url":null,"abstract":"<div><div>Stabilized radicals formed by irradiation of thin poly(vinylidene fluoride) films with high-energy accelerated <sup>22</sup>Ne<sup>+4</sup>, <sup>132</sup>Xe<sup>+26</sup> and <sup>209</sup>Bi<sup>+51</sup> ions with respective energies of 24, 158 and 670 MeV were studied by EPR, Fourier transform infrared, and UV-visible spectroscopies. The bombarding ions cause significant excitation and ionization along the ion tracks throughout the thickness of the film. The reduction of crystallinity and the formation of unsaturated bonds in the irradiated polymer were explored spectroscopically The presence of alkyl, peroxide, and polyenyl radicals were identified in the spectra of the irradiated polymer; mechanisms for radical formation are proposed. Preliminary freezing of the irradiated films to dry ice temperature and subsequent study after storage at room temperature led to quantitative estimates of the loss of radicals during storage. Computational chemistry was used to predict the thermodynamics of the degradation processes and resulting peroxide radical reactions. Localized energy due to the ion bombardment enabled thermodynamically unfavorable reactions to proceed. The results of the study should be useful for optimization of processes for creating PVDF-based membranes for various applications.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110526"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Comparative evaluation of quantifiable PFAS generated as byproducts from polytetrafluoroethylene (PTFE) incineration","authors":"Takashi Fujimori , Ayame Saido , Taichi Murakami , Takaki Mine , Hidekazu Okamoto","doi":"10.1016/j.jfluchem.2025.110523","DOIUrl":"10.1016/j.jfluchem.2025.110523","url":null,"abstract":"<div><div>There is a need for quantitative data on generation of per- and polyfluoroalkyl substances (PFAS) during incineration of polytetrafluoroethylene (PTFE) at the end of the lifecycle of PTFE products. This study quantified the temperature-dependent generation of PFAS byproducts that were formed during the thermal decomposition of PTFE in an oxidizing atmosphere. The PFAS analyzed were C<sub>4</sub> to C<sub>18</sub> perfluoroalkyl carboxylic acids (PFCAs) and four compounds of perfluoroalkyl ether carboxylic acids (PFECAs). As a result of the blank tests, trace amounts of PFAS were detected. Therefore, the results for byproduct PFAS were discussed after subtracting the blank values. After incineration, total PFAS byproducts formed at a maximum of 0.028 % (700 °C) and a minimum of 6.9 × 10⁻⁶ % (950 °C) relative to the PTFE input. Comparative evaluation of total PFAS byproducts generated during PTFE incineration showed that the changes observed were comparable to or were one order of magnitude lower than those observed for PFAS byproducts generated during the thermal decomposition of perfluorooctanoic acid (PFOA) and perfluorooctadecanoic acid (PFOcDA). Analysis of individual PFAS data revealed relatively high levels of short-chain PFCAs as byproducts, high-temperature suppression of long-chain PFCAs, characteristic generation patterns of PFECAs, and trace residues of PFOA at elevated temperatures. Based on the distribution behavior of individual PFAS by medium, we found that in addition to adsorption by resins, capture using solutions such as toluene or NaOH is necessary depending on the carbon number. This report demonstrated that decomposition of PTFE at temperatures above 850 °C can suppress the generation of PFAS byproducts to the levels equivalent to or lower than those produced during decomposition of regulated PFAS.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110523"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jiaxin He , Shuo Sun , Hongjun Li , Wei Du , Hongwei Zhang , Danying Zuo
{"title":"The structure and performance of polyvinylidene fluoride membranes by using water-soluble polyester as an additive via immersion precipitation phase inversion","authors":"Jiaxin He , Shuo Sun , Hongjun Li , Wei Du , Hongwei Zhang , Danying Zuo","doi":"10.1016/j.jfluchem.2025.110507","DOIUrl":"10.1016/j.jfluchem.2025.110507","url":null,"abstract":"<div><div>Flat porous membranes of polyvinylidene fluoride (PVDF) were synthesized utilizing a water-soluble polyester (WSPET) as a pore-forming agent through immersion precipitation phase inversion. The influence of different WSPET contents on the thermodynamic stability of the casting solution, membrane structure, and performance was investigated. The findings indicated that the incorporation of WSPET diminished the thermodynamic stability of the casting solution, thereby increasing its susceptibility to immediate liquid-liquid phase separation. The mobility of the chain segments was hindered and the crystallinity of the membranes decreased with the α-crystal content decreasing and the β-crystal content increasing. With increasing WSPET content, the porosity, mean pore size and water fluxes of the membranes increased and the contact angle on the surface decreased. The top surface of the membranes with added WSPET exhibited a porous structure and a finger-like macroporous structure in the membrane. Dynamic cyclic filtration experiments showed that with WSPET content increasing, the rejection rate of the PVDF membranes decreased, the flux recovery rates of the PVDF membranes exceeded those of the blank membrane, while both the reversible and irreversible fouling rates of the membranes were lower in comparison to the blank membrane. These results indicate that using WSPET as a pore-forming agent improved PVDF membrane hydrophilicity and enhanced the water flux and antifouling properties.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110507"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Razieh Masoomifard , Ali Darehkordi , Marziyeh Mohammadi , Mohammad Salarvand
{"title":"Palladium catalyst synthesis, computational chemical study and molecular docking of a new series of (aryl)-2-(trifluoromethyl) tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one derivatives","authors":"Razieh Masoomifard , Ali Darehkordi , Marziyeh Mohammadi , Mohammad Salarvand","doi":"10.1016/j.jfluchem.2025.110510","DOIUrl":"10.1016/j.jfluchem.2025.110510","url":null,"abstract":"<div><div>As part of this study, we successfully synthesized trifluoromethylated thieno[3,2-d]pyrimidin-4(3H)-one derivatives, which have the potential to be biologically active. These derivatives were produced through a condensation-cyclization reaction between 3-aminothiophene-2-carboxamide derivatives and 2,2,2-trifluoroacetimidoyl chlorides. The reaction took place in the presence of a palladium catalyst. In the course of this research, good yields of 3-aminothiophene-2-carboxamide intermediates were achieved by utilizing morpholine as a catalyst in the condensation of a cyclic ketone, cyanoacetamide, and sulfur. Based on the results of molecular docking tests conducted with cyclic nucleotide phosphodiesterases (PDEs) receptors, it was discovered that the dimethoxyphenyl derivative 6a exhibited the lowest binding energy, with a value of -1453.42 kJ/mol. Furthermore, a theoretical investigation was carried out by employing density functional theory (DFT) with the 6–311++<em>G</em>(d, p) basis set in order to analyze the electronic structures, geometries, and reactivity features of molecular compounds. The findings showed that compounds (5a-5d) have a better level of stability in comparison to compounds (6a-6f), with compound 5d displaying noteworthy reactivity as a result of its reduced energy gap (7.957 eV) and higher electrophilicity (2.327).</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110510"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Temperature-induced modulation and adsorption mechanism: Its effect on deep defluoridation by Mg-Al-LDO","authors":"Jiale Zou, Qing Wang, Peien Huang, Shixun Chen, Yongzhi Tu, Ziming Zhang, Jianxin Chen, Zhifei Ma","doi":"10.1016/j.jfluchem.2025.110518","DOIUrl":"10.1016/j.jfluchem.2025.110518","url":null,"abstract":"<div><div>The issue of fluoride pollution is posing significant threats to the global ecological environment. Layered Double Hydroxides (LDHs) have attracted widespread attention from researchers due to their high adsorption capacity, strong adaptability, and excellent selectivity. In this study, the Mg/Al-CO₃ LDHs material was synthesized using the co-precipitation method, and the corresponding Layered Double Oxides (LDOs) were further obtained through pyrolysis at various temperatures. The results indicate that as the calcination temperature increases, the maximum adsorption capacity of the material gradually improves, with Mg/Al-LDO-1000 achieving an adsorption capacity of 84.01 mg/g. Notably, these materials maintain stable adsorption performance and good environmental adaptability over a wide pH range of 3 to 11. The structural properties of the materials were further characterized using SEM, XRD, FT-IR, and BET analyses to elucidate the influence of pyrolysis temperature on their adsorption performance. Within the pyrolysis temperature range of 400–600 °C, ion exchange was identified as the dominant adsorption mechanism. However, when the pyrolysis temperature exceeded 800 °C, the mechanism gradually shifted toward chemical adsorption, involving the interaction between F<sup>−</sup> and Mg<sup>2+</sup> on the material surface. This work expands the traditional LDHs research, further clarifies the influence of pyrolysis temperature on adsorption performance, and provides new ideas for the development of efficient fluoride removal agents.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110518"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145787330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nafi Farzana , Roman Glaznev , Guanyu Wang , Sumit Agarwal , Ravi Fernandes , Joachim Beeckmann , Bo Shu
{"title":"Shock tube and laminar flame studies of CH2F2, CH4, and their blends with genetic algorithm-based mechanism optimization","authors":"Nafi Farzana , Roman Glaznev , Guanyu Wang , Sumit Agarwal , Ravi Fernandes , Joachim Beeckmann , Bo Shu","doi":"10.1016/j.jfluchem.2025.110509","DOIUrl":"10.1016/j.jfluchem.2025.110509","url":null,"abstract":"<div><div>As global climate goals drive the transition away from high-GWP refrigerants, understanding the combustion behavior of low- and medium-GWP alternatives is essential for emissions control and fire safety assessment. This study presents a combined experimental and modeling investigation of difluoromethane (CH<sub>2</sub>F<sub>2</sub>, R32), methane (CH<sub>4</sub>, R50), and their blends. Shock tube experiments were performed over 1477-2236 K at 0.98-1.15 bar for <em>ϕ</em> = 0.5-2.0, with ignition delay times (IDTs) determined from time-resolved CO measurements using laser absorption spectroscopy. Complementary laminar flame speed data for CH<sub>2</sub>F<sub>2</sub> and CH<sub>2</sub>F<sub>2</sub>/CH<sub>4</sub> blends supported model validation. CH<sub>2</sub>F<sub>2</sub> ignited 4-10 times faster than CH<sub>4</sub>, while blends exhibited intermediate but nonlinear IDTs due to radical cross-interactions. Time-resolved CO profiles showed broad peaks for CH<sub>2</sub>F<sub>2</sub>-containing mixtures, unlike the sharp CO peaks of CH<sub>4</sub>, indicating prolonged intermediate chemistry involving CHF, CHF<sub>2</sub>, CHFO, CF<sub>2</sub>O, and HF. Laminar flame speeds confirmed slower propagation for CH<sub>2</sub>F<sub>2</sub> compared to CH<sub>4</sub>, while CH<sub>4</sub> addition increased sensitivity to oxidizer composition. Kinetic analysis revealed that CH<sub>2</sub>F<sub>2</sub> ignition is dominated by fluorine-centered pathways involving unimolecular decomposition and H-abstraction forming CHF/CHF<sub>2</sub> radicals, with CF<sub>2</sub>O and HF as major termination products, whereas CH<sub>4</sub> follows conventional H/O chain branching. Genetic algorithm optimization of 18 sensitive reactions within uncertainty bounds reduced IDT prediction errors by 71 % for CH<sub>2</sub>F<sub>2</sub> and 63 % for CH<sub>2</sub>F<sub>2</sub>/CH<sub>4</sub> blends. The optimized mechanism improved CO and flame speed predictions, achieving good agreement with experimental data within reported uncertainties. This integrated framework refines the high-temperature oxidation chemistry of fluorinated refrigerants and provides a validated mechanism for reliable fire safety evaluation.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110509"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Integrated spectroscopic, DFT, docking, and molecular dynamics analysis of 4-fluoro-4′-methylchalcone as a potential therapeutic agent for Alzheimer’s disease","authors":"S. Sumathi, N. Karthik, S. Jeyavijayan","doi":"10.1016/j.jfluchem.2025.110525","DOIUrl":"10.1016/j.jfluchem.2025.110525","url":null,"abstract":"<div><div>Chalcones are naturally occurring compounds that have sparked interest as potential therapeutic agents because of their potential to prevent Alzheimer's disease (AD). The spectroscopic analyses, such as FT-IR, FT-Raman, UV–Vis, and NMR spectra and computational data, have been studied for 4-fluoro-4′-methylchalcone (FMC). All basic vibrational assignments and geometric parameters were simulated using the DFT/B3LYP/6–311++<em>G</em>(d,p) technique. The UV–Vis spectra have been computed with gas phase and DMSO solvent using time-dependent DFT. NMR spectra of <sup>1</sup>H and <sup>13</sup>C were acquired, and the experimental data were compared with theoretical calculations of chemical shifts. Reactive sites were identified by studying natural bond orbital studies, Mulliken atomic charges, HOMO-LUMO, charge transfer interactions, and electrostatic potential. Using the Hirshfeld surface and fingerprint methods, the inter- and intramolecular interactions of FMC were examined. The topology studies, such as LOL, ELF, RDG and NCI properties based on wave functions have been thoroughly investigated. Protein 4EY7, associated with Alzheimer’s disease, was chosen for molecular docking studies, where FMC showed a strong binding affinity (−10.6 kcal/mol), comparable to the standard drug donepezil. Molecular dynamics simulations over 100 ns confirmed the stability of the FMC–protein complex, evidenced by favorable RMSD, RMSF, hydrogen bonding, and radius of gyration profiles. <em>In vitro</em> acetylcholinesterase inhibition assays further demonstrated that FMC exhibits activity comparable to standard anti-Alzheimer’s drugs. Thus, the strong protein–ligand interactions and favorable pharmacokinetic properties highlight FMC as a promising lead compound for anti-Alzheimer’s drug development.</div></div>","PeriodicalId":357,"journal":{"name":"Journal of Fluorine Chemistry","volume":"289 ","pages":"Article 110525"},"PeriodicalIF":1.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}