RESUMO
Perfluoroalkyl substances (PFAS) are a class of persistent organic pollutants known as "forever chemicals". Currently, the hydrated electron-based advanced reduction process (ARP) holds promise for the elimination of PFAS. However, the efficiency of ARP is often challenged by an oxygen-rich environment, resulting in the consumption of hydrated electron source materials in exchange for the high PFAS decomposition efficiency. Herein, we developed a ternary system constructed by indole and isopropyl alcohol (IPA), and the addition of IPA significantly enhanced the PFOA degradation and defluorination efficiency in the presence of low-concentration indole (<0.4 mM). Meanwhile, opposite results were obtained with a higher amount of indole (>0.4 mM). Further exploring the molecular mechanism of the reaction system, the addition of IPA played two roles. On one hand, IPA built an anaerobic reaction atmosphere and improved the yield and utilization efficiency of hydrated electrons with a low concentration of indole. On the other hand, IPA suppressed the attraction between indole and PFOA, thus reducing the hydrated electron transfer efficiency, especially with more indole. In general, the indole/PFAS/IPA system significantly improved the PFAS destruction efficiency with a small amount of hydrated electron donors, which provided new insights for development of simple and efficient techniques for the treatment of PFAS-contaminated wastewater.
RESUMO
Perfluorochemicals (PFCs), especially perfluorooctanoic acid (PFOA), have contaminated the ground and surface waters throughout the world. Efficient removal of PFCs from contaminated waters has been a major challenge. This study developed a novel UV-based reaction system to achieve fast PFOA adsorption and decomposition without addition of sacrificial chemicals by using synthetic photocatalyst sphalerite (ZnS-[N]) with sufficient surface amination and defects. The obtained ZnS-[N] has the capability of both reduction and oxidation due to the suitable band gap and photo-generated hole-trapping properties created by surface defects. The cooperated organic amine functional groups on the surface of ZnS-[N] play a crucial role in the selective adsorption of PFOA, which guarantee the efficient destruction of PFOA subsequently, and 1 µg L-1 PFOA could be degraded to <70 ng L-1 after 3 h in the presence of 0.75 g L-1 ZnS-[N] under 500 W UV irradiation. In this process, the photogenerated electrons (reduction) and holes (oxidation) on the ZnS-[N] surface work in a synergistic manner to achieve complete defluorination of PFOA. This study not only provides promising green technology for PFC-pollution remediation but also highlights the significance of developing a target system capable of both reduction and oxidation for PFC degradation.
Assuntos
Aminas , Fluorocarbonos , Hidrocarbonetos Fluorados , Caprilatos/químicaRESUMO
The hydrated electron (eaq-) system is typically suitable for degrading perfluoroalkyl substances (PFASs). To enhance eaq- utilization, we synthesized a new indole compound (DIHA) that forms stable nanospheres (100-200 nm) in water via a supramolecular assembly. Herein, the DIHA nanoemulsion system exhibits high degradation efficiencies toward a broad category of PFASs, regardless of the headgroup, chain length, and branching structure, under UV (254 nm) irradiation. The strong adsorption of PFAS on the DIHA surface ensures its effective degradation/defluorination. Quenching experiments further demonstrated that the reaction took place on the surface of DIHA nanospheres. This specific heterogeneous surface reaction unveiled novel PFAS degradation and defluorination mechanisms that differ from previously reported eaq- systems. First, the photogenerated surface electrons nonselectively attacked multiple C-F bonds of the -CF2- chain. This plays a dominant degrading/defluorinating role in the DIHA system. Second, abundant hydroxyl radicals (â¢OH) were also produced, leading to synergistic reduction (by surface electron) and oxidation (by surface â¢OH) in a single system. This facilitates faster and deeper defluorination of different structured PFASs through multiple pathways. The new mechanism inspires the design of innovative organo-heterogeneous eaq- systems possessing synergistic reduction and oxidation functions, thereby making them potentially effective for treating PFAS-contaminated water.
Assuntos
Fluorocarbonos , Poluentes Químicos da Água , Fluorocarbonos/análise , Água , Oxirredução , Elétrons , Adsorção , Poluentes Químicos da Água/análiseRESUMO
Plant defense responses against insect pests are intricately regulated by highly complex regulatory networks. Post-translational modifications (PTMs) of histones modulate the expression of genes involved in various biological processes. However, the role of PTMs in conferring insect resistance remains unclear. Through the screening of a T-DNA insertion activation-tagged mutant collection in rice, we identified the mutant planthopper susceptible 1 (phs1), which exhibits heightened expression of SET domain group 703 (SDG703). This overexpression is associated with increased susceptibility to the small brown planthopper (SBPH), an economically significant insect pest affecting rice crops. SDG703 is constitutively expressed in multiple tissues and shows substantial upregulation in response to SBPH feeding. SDG703 demonstrates the activity of histone H3K9 methyltransferase. Transcriptomic analysis revealed the downregulation of genes involved in effector-triggered immunity (ETI) and pattern-triggered immunity (PTI) in plants overexpressing SDG703. Among the downregulated genes, the overexpression of SDG703 in plants resulted in a higher level of histone H3K9 methylation compared to control plants. Collectively, these findings indicate that SDG703 suppresses the expression of defense-related genes through the promotion of histone methylation, consequently leading to reduced resistance against SBPH. The defense-related genes regulated by histone methylation present valuable targets for developing effective pest management strategies in future studies. Furthermore, our study provides novel insight into the epigenetic regulation involved in plant-insect resistance.
Assuntos
Hemípteros , Oryza , Animais , Epigênese Genética , Histonas , Domínios PR-SET , Regulação para Baixo , Histona Metiltransferases , Oryza/genéticaRESUMO
The addition of iodide (I-) in the UV/sulfite system (UV/S) significantly accelerated the reductive degradation of perfluorosulfonates (PFSAs, CnF2n+1SO3-) and perfluorocarboxylates (PFCAs, CnF2n+1COO-). Using the highly recalcitrant perfluorobutane sulfonate (C4F9SO3-) as a probe, we optimized the UV/sulfite + iodide system (UV/S + I) to degrade n = 1-7 PFCAs and n = 4, 6, 8 PFSAs. In general, the kinetics of per- and polyfluoroalkyl substance (PFAS) decay, defluorination, and transformation product formations in UV/S + I were up to three times faster than those in UV/S. Both systems achieve a similar maximum defluorination. The enhanced reaction rates and optimized photoreactor settings lowered the EE/O for PFCA degradation below 1.5 kW h m-3. The relatively high quantum yield of eaq- from I- made the availability of hydrated electrons (eaq-) in UV/S + I and UV/I two times greater than that in UV/S. Meanwhile, the rapid scavenging of reactive iodine species by SO32- made the lifetime of eaq- in UV/S + I eight times longer than that in UV/I. The addition of I- also substantially enhanced SO32- utilization in treating concentrated PFAS. The optimized UV/S + I system achieved >99.7% removal of most PFSAs and PFCAs and >90% overall defluorination in a synthetic solution of concentrated PFAS mixtures and NaCl. We extended the discussion over molecular transformation mechanisms, development of PFAS degradation technologies, and the fate of iodine species.
Assuntos
Fluorocarbonos , Iodo , Poluentes Químicos da Água , Fluorocarbonos/análise , Iodetos , Sulfitos , Raios Ultravioleta , Poluentes Químicos da Água/análiseRESUMO
Novel visible-light-driven Ag3PO4/AgBr/AgI photocatalysts were prepared via a simple self-assembly strategy combined with in-situ anion-exchanging process. The photocatalytic activity of Ag3PO4 was significantly improved by constructing double-Z system. Specifically, the obtained materials were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and UV-vis diffuse reflectance spectroscopy (DRS). Under visible light irradiation (λ > 420 nm), the Ag3PO4/AgBr/AgI photocatalysts showed much higher photocatalytic activity than bulk Ag3PO4 for the degradation of formaldehyde (HCHO), and 100% HCHO degradation could be obtained within 28 min. The degradation efficiency could be maintained in five cycles. Further electron paramagnetic resonance (ESR) tests demonstrated that both â¢OH and â¢O2- generated in the system. This study provides new insights into the fabrication of highly efficient visible-light-driven photocatalysts and facilitates their practical application in emerging environment issues.
RESUMO
Perfluoroalkyl substances (PFASs) are highly toxic synthetic chemicals, which are considered the most persistent organic contaminants in the environment. Previous studies have demonstrated that hydrated electron based techniques could completely destruct these compounds. However, in the reactions, alkaline and anaerobic conditions are generally required or surfactants are involved. Herein, we developed a simple binary composite, only including PFAS and hydrated electron source chemical. The system exhibited high efficiency for the utilization of hydrated electrons to decompose PFASs. By comparing the degradation processes of perfluorooctanoic acid (PFOA) in the presence of seven indole derivatives with different chemical properties, we could conclude that the reaction efficiency was dependent on not only the yield of hydrated electrons but also the interaction between PFOA and indole derivative. Among these derivatives, indole showed the highest degradation performance due to its relatively high ability to generate hydrated electrons, and more importantly, indole could form a hydrogen bonding with PFOA to accelerate the electron transfer. Moreover, the novel composite demonstrated high reaction efficiency even with coexisting humic substance and in a wide pH range (4-10). This study would deepen our understanding of the design of hydrated electron based techniques to treat PFAS-containing wastewater.
Assuntos
Fluorocarbonos , Poluentes Químicos da Água , Elétrons , Substâncias Húmicas , TensoativosRESUMO
Knowledge of the influence of microplastics on soil microbiome and nutrients is important for understanding the ecological consequences of microplastic pollution in terrestrial ecosystems. In this study, we investigated whether polyvinyl chloride (PVC) microplastic pollution at environmentally relevant concentrations would affect soil bacterial community and available nitrogen/phosphorus content. The results showed that although PVC microplastics at 0.1% and 1% levels did not have a significant effect on overall bacterial community diversity and composition in soil over the course of 35 days, a number of bacterial genera were significantly reduced or enriched by the presence of microplastics. Potentially due to their effect on certain functional groups, microplastics caused a significant change in soil available P content. It is noteworthy that, depending on soil type, pollution level and plasticizer presence, contrasting effects of microplastics may be observed. Further research is definitely warranted to gain a clearer picture of the threats posed by microplastic pollution in soil environments.
Assuntos
Microbiota , Poluentes do Solo , Microplásticos , Nutrientes , Plásticos/toxicidade , Cloreto de Polivinila/toxicidade , Solo , Poluentes do Solo/análise , Poluentes do Solo/toxicidadeRESUMO
Recently, perfluoroalkyl substances (PFASs) have received great attention from both academia and the industry due to their persistence and health risks. Here, we developed a simple ternary self-assembled micelle composite, consisting of a photosensitive substance (indole acetic acid, IAA), cationic surfactant (cetyltrimethylammonium bromide), and contaminant (PFAS). Owing to the rapid hydrated electron transfer from IAA to the PFAS in the micelle, the PFAS degradation and defluorination were greatly enhanced even under ambient conditions. After 2.5 h UV irradiation, the perfluorooctanoic acid (PFOA) concentration decreased from 10 mg L-1 to â¼60 ng L-1, which is below the drinking water health advisory level of the United States Environmental Protection Agency for the combined concentration of PFOA and perfluorooctane sulfonate (70 ng L-1). Meanwhile, the dissolved organic carbon content of the reaction solution was also reduced to â¼3 mg L-1 due to the quick settlement and automatic separation of the micelle. Furthermore, the newly developed composite was also adaptable to a wide pH range (pH 4-8), attributing to the barrier created by the ternary micelle system. This novel self-assembly method is expected to directly treat industrial PFAS-containing wastewater or PFAS-enriched concentrates derived from adsorption processes. The conceptually new advanced reduction technique represents a major breakthrough toward PFAS rapid destruction and efficient usage of hydrated electrons and might also shed light on other environmental applications.
Assuntos
Ácidos Alcanossulfônicos , Água Potável , Fluorocarbonos/análise , Poluentes Químicos da Água/análise , Adsorção , MicelasRESUMO
As a novel alternative to traditional perfluoroalkyl substances (PFASs), including perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS), hexafluoroproplyene oxide trimer acid (HFPO-TA) has been detected worldwide in surface water. Moreover, recent researches have demonstrated that HFPO-TA has stronger bioaccumulation potential and higher hepatotoxicity than PFOA. To treat these contaminants e.g. PFOA and PFOS, some photochemical techniques by adding exogenous substances had been reported. However, there is still no report for the behavior of HFPO-TA itself under direct UV irradiation. The current study investigated the photo-transformation of HFPO-TA under UV irradiation in aqueous solution. After 72 hr photoreaction, 75% degradation ratio and 25% defluorination ratio were achieved under ambient condition. Reducing active species, i.e., hydrated electrons and active hydrogen atoms, generated from water splitting played dominant roles in degradation of HFPO-TA, which was confirmed by different effects of reaction atmospheres and quenching experiments. A possible degradation pathway was proposed based on the products identification and theoretical calculations. In general, HFPO-TA would be transformed into shorter-chain PFASs, including hexafluoropropylene oxide dimer acid (HFPO-DA), perfluoropropionic acid (PFA) and trifluoroacetate (TFA). This research provides basic information for HFPO-TA photodegradation process and is essential to develop novel remediation techniques for HFPO-TA and other alternatives with similar structures.
Assuntos
Fluorocarbonos , Caprilatos , Elétrons , Óxidos , Fotólise , Raios UltravioletaRESUMO
A portable capacitive sensor was designed to assess frying oil degradation by measuring the changes in electrical capacitance. An interdigital electrode (IDE) was designed to be implemented as the testing probe (as IDEs are resistive to parasitic capacitance), together with an adjacent capacitive chip Pcap01 and a further microprocessor STM32, which were used as the data-processing elements. Experimental results demonstrated that viscosity could be a useful frying oil quality indicator, and also proved a preliminary correlation between IDE capacitance and oils' total polar materials. This implies that IDE capacitance could be a suitable metric for conveniently assessing frying oil degradation. The designed capacitance sensor is light in weight, cost effective, and has excellent potential for simple, inexpensive, on-the-spot testing of the current quality of frying oil.
RESUMO
The low survival of patients with pancreatic ductal adenocarcinoma (PDAC) makes the treatment of this disease one of the most challenging task in modern medicine. Here, by mining a large-scale cancer genome atlas data set of pancreatic cancer tissues, we identified 21 long noncoding RNAs (lncRNAs) that significantly associated with overall survival in patients with PDAC (P < .01). Further analysis revealed that 8 lncRNAs turned out to be independently correlated with patients' overall survival, and the risk score could be calculated based on their expression. To obtain a better predicting power, we integrated lncRNA data with a total of 410 differently expressed messenger RNAs (mRNAs) screened from PDAC and normal tissues in gene expression omnibus (GEO) database. The integration resulted in a much better panel including 8 lncRNAs (RP3.470B24.5, CTA.941F9.9, RP11.557H15.3, LINC00960, AP000479.1, LINC00635, LINC00636, and AC073133.1) and 8 mRNAs (DHRS9, ONECUT1, OR8D4, MT1M, TCN1, MMP9, DPYSL3, and TTN) to predict prognosis. A functional evaluation showed that these lncRNAs might play roles in pancreatic secretion, cell adhesion, and proteolysis. Using normal and pancreatic cancer cell lines, we confirmed that a majority of identified lncRNAs and mRNAs showed altered expressions in pancreatic cancer cells. Especially, LINC01589, LINC00960, TCN1, and MT1M showed a profoundly increased expression in pancreatic cancer cells, which suggests their potentially important role in pancreatic cancer. The results of our work indicate that lncRNAs have vital roles in PADC and provide new insights to integrate multiple kinds of markers in clinical practices.
Assuntos
Biomarcadores Tumorais/genética , Carcinoma Ductal Pancreático/genética , Perfilação da Expressão Gênica/métodos , Neoplasias Pancreáticas/genética , RNA Longo não Codificante/genética , RNA Mensageiro/genética , Mineração de Dados , Feminino , Regulação Neoplásica da Expressão Gênica , Humanos , Masculino , Metalotioneína/genética , Análise de Sequência com Séries de Oligonucleotídeos , Prognóstico , Análise de SobrevidaRESUMO
High temperature during grain filling considerably reduces yield and quality in rice, but its molecular mechanisms are not fully understood. We investigated the functions of a seed preferentially expressed Aux/IAA gene, OsIAA29, under high temperature-stress in grain filling using CRISPR/Cas9, RNAi, and overexpression. We observed that the osiaa29 had a higher percentage of shrunken and chalkiness seed, as well as lower 1000-grain weight than ZH11 under high temperature. Meanwhile, the expression of OsIAA29 was induced and the IAA content was remarkably reduced in the ZH11 seeds under high temperature. In addition, OsIAA29 may enhance the transcriptional activation activity of OsARF17 through competition with OsIAA21 binding to OsARF17. Finally, chromatin immunoprecipitation quantitative real-time PCR (ChIP-qPCR) results proved that OsARF17 regulated expression of several starch and protein synthesis related genes (like OsPDIL1-1, OsSS1, OsNAC20, OsSBE1, and OsC2H2). Therefore, OsIAA29 regulates seed development in high temperature through competition with OsIAA21 in the binding to OsARF17, mediating auxin signaling pathway in rice. This study provides a theoretical basis and gene resources for auxin signaling and effective molecular design breeding.
RESUMO
Perfluorinated alkylated substances (PFAS), as a category of persistent organic pollutants, have garnered extensive concern due to their resilience against environmental degradation. Herein, we developed an amine-functionalized sphalerite (ZnS) with adjustable surface amine functional groups and Zn defects (ZnS-X%[N]) by in situ coprecipitation and simple hydrothermal method in the presence of cetyltrimethylammonium bromide (CTAB). This material demonstrated efficient PFAS adsorption and subsequent photo-induced degradation under UV irradiation. The characterization results by TEM, BET, FTIR, XPS and EPR revealed that CTAB primarily influences ZnS by modulating surface amine functionalities, zinc defect density, and enhancing its photoreductive capacity. Adsorption and kinetic degradation experiments further showed that a medium CTAB concentration in ZnS-40%[N] achieves highest PFAS adsorption capacity (Cmax: 0.201 mol kg-1), and the corresponding decomposition rate was the fastest (kde: 1.53; kdf: 1.19). This efficacy is attributed to the ZnS-40%[N]'s ideal adsorptive sites and surface shallow defects. Moreover, theoretical simulation also supports the above experimental inference. Overall, ZnS-X%[N] exhibits a synergistic effect on PFAS adsorption and degradation, showcasing its potential for environmental adaptability and practical application.
RESUMO
Fundus photography, in combination with the ultra-wide-angle fundus (UWF) techniques, becomes an indispensable diagnostic tool in clinical settings by offering a more comprehensive view of the retina. Nonetheless, UWF fluorescein angiography (UWF-FA) necessitates the administration of a fluorescent dye via injection into the patient's hand or elbow unlike UWF scanning laser ophthalmoscopy (UWF-SLO). To mitigate potential adverse effects associated with injections, researchers have proposed the development of cross-modality medical image generation algorithms capable of converting UWF-SLO images into their UWF-FA counterparts. Current image generation techniques applied to fundus photography encounter difficulties in producing high-resolution retinal images, particularly in capturing minute vascular lesions. To address these issues, we introduce a novel conditional generative adversarial network (UWAFA-GAN) to synthesize UWF-FA from UWF-SLO. This approach employs multi-scale generators and an attention transmit module to efficiently extract both global structures and local lesions. Additionally, to counteract the image blurriness issue that arises from training with misaligned data, a registration module is integrated within this framework. Our method performs non-trivially on inception scores and details generation. Clinical user studies further indicate that the UWF-FA images generated by UWAFA-GAN are clinically comparable to authentic images in terms of diagnostic reliability. Empirical evaluations on our proprietary UWF image datasets elucidate that UWAFA-GAN outperforms extant methodologies.
Assuntos
Algoritmos , Angiofluoresceinografia , Humanos , Angiofluoresceinografia/métodos , Interpretação de Imagem Assistida por Computador/métodos , Retina/diagnóstico por imagemRESUMO
Alhagi honey is derived from the secretory granules of Alhagi pseudoalhagi Desv., a leguminous plant commonly known as camelthorn. Modern medical research has demonstrated that the extract of Alhagi honey possesses regulatory properties for the gastrointestinal tract and immune system, as well as exerts anti-tumor, anti-oxidative, anti-inflammatory, anti-bacterial, and hepatoprotective effects. The aim of this study was to isolate and purify oligosaccharide monomers (referred to as Mel) from camelthorn and elucidate their structural characteristics. Subsequently, the impact of Mel on liver injury induced by carbon tetrachloride (CCl4) in mice was investigated. The analysis identified the isolated oligosaccharide monomer (α-D-Glcp-(1 â 3)-ß-D-Fruf-(2 â 1)-α-D-Glcp), with the molecular formula C18H32O16. In a mouse model of CCl4-induced liver fibrosis, Mel demonstrated significant therapeutic effects by attenuating the development of fibrosis. Moreover, it enhanced anti-oxidant enzyme activity (glutathione peroxidase and superoxide dismutase) in liver tissues, thereby reducing oxidative stress markers (malondialdehyde and reactive oxygen species). Mel also improved serum albumin levels, lowered liver enzyme activities (aspartate aminotransferase and alanine aminotransferase), and decreased inflammatory factors (tumor necrosis factor-alpha, interleukin-1 beta, and interleukin-6). Immunohistochemistry, immunofluorescence, and western blotting analyses confirmed the ability of Mel to downregulate hepatic stellate cell-specific markers (collagen type I alpha 1 chain, alpha-smooth muscle actin, transforming growth factor-beta 1. Non-targeted metabolomics analysis revealed the influence of Mel on metabolic pathways related to glutathione, niacin, pyrimidine, butyric acid, and amino acids. In conclusion, the results of our study highlight the promising potential of Mel, derived from Alhagi honey, as a viable candidate drug for treating liver fibrosis. This discovery offers a potentially advantageous option for individuals seeking natural and effective means to promote liver health.
Assuntos
Mel , Cirrose Hepática , Oligossacarídeos , Animais , Camundongos , Cirrose Hepática/tratamento farmacológico , Cirrose Hepática/induzido quimicamente , Oligossacarídeos/farmacologia , Oligossacarídeos/isolamento & purificação , Oligossacarídeos/química , Masculino , Fabaceae/química , Tetracloreto de Carbono , Fígado/efeitos dos fármacos , Fígado/patologia , Estrutura Molecular , Estresse Oxidativo/efeitos dos fármacos , Antioxidantes/farmacologia , Superóxido Dismutase/metabolismo , Glutationa Peroxidase/metabolismo , Malondialdeído/metabolismoRESUMO
Perfluorooctanoic acid (PFOA) has attracted worldwide attention owing to its widespread distribution and potential ecological risks. Developing low-cost, green-chemical and highly efficient treatment approaches is significant for treating PFOA caused environmental issues. Herein, we propose a feasible PFOA degradation strategy under UV irradiation by adding Fe (III)-saturated montmorillonite (Fe-MMT), and the Fe-MMT could be regenerated after reaction. In our system consisting of 1 g L-1 Fe-MMT and 24 µM PFOA, nearly 90 % initial PFOA could be decomposed within 48 h. The enhanced PFOA decomposition could be explained by the ligand-to-metal charge transfer mechanism based on the generated reactive oxygen species (ROSs) and the transformation of iron species in the MMT layers. Moreover, the special PFOA degradation pathway was revealed according to the intermediate identification and the density functional theory calculation. Further experiments demonstrated that even in the presence of co-existing natural organic natter (NOM) and inorganic ions, efficient PFOA removal could still be obtained in UV/Fe-MMT system. This study offers a green-chemical strategy for PFOA removal from contaminated waters.
RESUMO
Electrospinning MOFs nanoparticles derived porous carbon nanofibers with rational structure and design are recently as environmentally friendly and highly efficient catalytic materials for wastewater treatment. However, most of the pore-making strategies are based on precursors structural shrinkage during pyrolysis, which is a challenge to create abundant large pores and open channels. Here, a confined expansion pore-making strategy with active MOF is introduced, where energetic Zn-MOF (Zn2+/triazole) and ZIF-67 (Co2+/dimethylimidazole) are utilized as pore forming additive and precursor of active sites, respectively. The high nitrogen content gives triazole the ability to puff up and realizes N-doped during pyrolysis. Moreover, degradation mechanisms and pathways of pollutants were measured by 3D EEM, LC-MS, quenching experiments, and Fukui function. This pore-making strategy via energetic MOF local contraction and expansion provides a novel method to prepare diversiform function porous carbon materials for environmental remediation.
RESUMO
CONTEXT: In this study, the reactions of hydrated electron (e-(aq)) with alkyl and aryl halides were simulated with an ab initial molecular dynamics (AIMD) method to reveal the underlying mechanism. An original protocol was developed for preparing the proper initial wavefunction guess of AIMD, in which a single electron was curled in a tetrahedral cavity of four water molecules. Our results show that the stability of e-(aq) increases with the hydrogen bond grid integrity. The organic halides prefer to react with e-(aq) in neutral or alkaline environment, while they are more likely to react with hydrogen radical (the product of e-(aq) and proton) under acidic conditions. The reaction between fluorobenzene/fluoromethane and hydrogen radical is considered as the least favorable reaction due to the highest reaction barriers. The bond dissociation energy (BDE) suggested that the cleavage of the carbon-halogen bond of their anion radical might be a thermodynamically favorable reaction. AIMD results indicated that the LUMO or higher orbitals were the e-(aq) migration destination. The transplanted electron enhanced carbon-halogen bond vibration intensively, leading to bond cleavage. The solvation process of the departing halogen anions was observed in both fluorobenzene and fluoromethane AIMD simulation, indicating that it might have a significant effect on enthalpy. Side reactions and byproducts obtained during the AIMD simulation suggested the complexity of the e-(aq) reactions and further investigation was needed to fully understand the reaction mechanisms. This study provided theoretical insight into the pollutant environmental fate and constructed a methodological foundation for AIMD simulation of analogous free radical reactions. METHODS: The theoretical calculation was conducted on the combination of Gaussian16 and ORCA5.0.3 software packages. The initial geometries, as well as the wavefunction initial guesses, were obtained at PBE0/ma-def2-TZVP/IEFPCM-water level in Gaussian16 unless otherwise stated. AIMD simulations were performed at the same level in ORCA. Wavefunction analysis was carried out with Multiwfn. The details methods were described in the section "Computational details" section.