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Electrochemical Biosensors by Means of Molecularly Imprinted Polymers (MIPs) Cortisol Recognition.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040545
Jindapa Nampeng, Naphatsawan Vongmanee, Chuchart Pintavirooj, Wen-Tai Chiu, Sarinporn Visitsattapongse

Depression and anxiety are two common mental health issues that require serious attention, as they have significant impacts on human well-being, with both being emotionally and physically reflected in the increasing number of suicide cases globally. The World Health Organization (WHO) estimated that about 322 million people around the world experienced mental illnesses in 2017, and this number continues to increase. Cortisol is a major stress-controlled hormone that is regulated by the hypothalamic-pituitary-adrenal (HPA) axis. The HPA axis has three main components, including the hypothalamus, pituitary gland, and adrenal gland, where cortisol, the primary stress hormone, is released. It plays crucial roles in responding to stress, energy balance, and the immune system. The cortisol level in the bloodstream usually increases when stress develops. Molecularly imprinted polymers (MIPs) have been highlighted in terms of creating artificial bioreceptors by mimicking the shape of detected biomolecules, making natural bioreceptor molecules no longer required. MIPs can overcome the limitations of chemicals and physical properties reducing over time and the short-time shelf life of natural bioreceptors. MIPs' benefits are reflected in their ease of use, high sensitivity, high specificity, reusability, durability, and the lack of requirement for complicated sample preparation before use. Moreover, MIPs incur low costs in manufacturing, giving them a favorable budget for the market with simple utilization. MIPs can be formulated by only three key steps, including formation, the polymerization of functional monomers, and the creation of three-dimensional cavities mimicking the shape and size of targeting molecules. MIPs have a high potential as biosensors, especially working as bioanalytics for protein, anti-body, antigen, or bacteria detection. Herein, this research proposes an MIP-based cortisol biosensor in which cortisol is imprinted on methyl methacrylate (MMA) and methacrylic acid (MAA) produced by UV polymerization. This MIP-based biosensor may be an alternative method with which to detect and monitor the levels of hormones in biological samples such as serum, saliva, or urine due to its rapid detection ability, which would be of benefit for diagnosing depression and anxiety and prescribing treatment. In this study, quantitative detection was performed using an electrochemical technique to measure the changes in electrical signals in different concentrations of a cortisol solution ranging from 0.1 to 1000 pg/mL. The MIP-based biosensor, as derived by calculation, achieved its best detection limit of 1.035 pg/mL with a gold electrode. Tests were also performed on molecules with a similar molecular structure, including Medroxyprogesterone acetate and drospirenone, to ensure the sensitivity and accuracy of the sensors, demonstrating a low sensitivity and low linear response.

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引用次数: 0
Synergistic Effect of Microbial-Induced Carbonate Precipitation Modified with Hydroxypropyl Methylcellulose on Improving Loess Disintegration and Seepage Resistance.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040548
Xingyu Wang, Hong Sun

Microbial-induced carbonate precipitation (MICP) is an eco-friendly soil stabilization technique. This study explores the synergistic effects of incorporating hydroxypropyl methylcellulose (HPMC) into the MICP process to enhance the disintegration and seepage resistance of loess. A series of disintegration, seepage, scanning electron microscopy (SEM), and mercury intrusion porosimetry (MIP) tests were conducted. The results show that HPMC forms protective membranes around calcium carbonate crystals produced by MICP and soil aggregates, which enhance cementation, reduce soluble salt dissolution, promote soil particle aggregation, and seal pore structures. At the optimal 0.4% HPMC dosage, the maximum accumulative disintegration percentage and the disintegration velocity decreased to zero. Additionally, HPMC-modified MICP reduced the amount, size, and flow velocity of seepage channels in loess. The integration of MICP with HPMC provides an efficient and sustainable solution for mitigating loess disintegration and seepage issues.

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引用次数: 0
Computational and Experimental Ballistic Behavior of Epoxy Composites Reinforced with Carnauba Fibers: A Stand-Alone Target and Multilayered Armor System.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040534
Raí Felipe Pereira Junio, Bernardo Soares Avila de Cêa, Douglas Santos Silva, Édio Pereira Lima Júnior, Sergio Neves Monteiro, Lucio Fabio Cassiano Nascimento

The development of efficient and sustainable armor systems is crucial for protecting bodies and vehicles. In this study, epoxy composites reinforced with natural lignocellulosic fibers (NLFs) from carnauba (Copernicia prunifera) were produced with 0, 10, 20, 30, and 40% fiber volume fractions. Their ballistic performance was evaluated by measuring residual velocity and absorbed energy after impact with 7.62 mm ammunition, as well as their application in a multilayer armor system (MAS). Scanning electron microscopy (SEM) was used to analyze fracture regions, and explicit dynamic simulations were performed for comparison with experimental tests. Residual velocity tests indicated a limit velocity (VL) between 213 and 233 m/s and absorbed energy (Eabs) between 221 and 264 J, surpassing values reported for aramid fabric. All formulations showed indentation depths below the National Institute of Justice (NIJ) limit, with the 40% fiber sample achieving the lowest depth (31.2 mm). The simulation results correlated well with the experimental data, providing insight into deformation mechanisms during a level III ballistic event. These findings demonstrate the high potential of carnauba fibers in epoxy-based polymer composites, particularly as an intermediate layer in MAS, offering a sustainable alternative for ballistic protection.

{"title":"Computational and Experimental Ballistic Behavior of Epoxy Composites Reinforced with Carnauba Fibers: A Stand-Alone Target and Multilayered Armor System.","authors":"Raí Felipe Pereira Junio, Bernardo Soares Avila de Cêa, Douglas Santos Silva, Édio Pereira Lima Júnior, Sergio Neves Monteiro, Lucio Fabio Cassiano Nascimento","doi":"10.3390/polym17040534","DOIUrl":"10.3390/polym17040534","url":null,"abstract":"<p><p>The development of efficient and sustainable armor systems is crucial for protecting bodies and vehicles. In this study, epoxy composites reinforced with natural lignocellulosic fibers (NLFs) from carnauba (<i>Copernicia prunifera</i>) were produced with 0, 10, 20, 30, and 40% fiber volume fractions. Their ballistic performance was evaluated by measuring residual velocity and absorbed energy after impact with 7.62 mm ammunition, as well as their application in a multilayer armor system (MAS). Scanning electron microscopy (SEM) was used to analyze fracture regions, and explicit dynamic simulations were performed for comparison with experimental tests. Residual velocity tests indicated a limit velocity (V<sub>L</sub>) between 213 and 233 m/s and absorbed energy (E<sub>abs</sub>) between 221 and 264 J, surpassing values reported for aramid fabric. All formulations showed indentation depths below the National Institute of Justice (NIJ) limit, with the 40% fiber sample achieving the lowest depth (31.2 mm). The simulation results correlated well with the experimental data, providing insight into deformation mechanisms during a level III ballistic event. These findings demonstrate the high potential of carnauba fibers in epoxy-based polymer composites, particularly as an intermediate layer in MAS, offering a sustainable alternative for ballistic protection.</p>","PeriodicalId":20416,"journal":{"name":"Polymers","volume":"17 4","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11859126/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143503667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fabrication and Characterization of Buforin I-Loaded Electrospun Chitosan/Polyethylene Oxide Nanofibrous Membranes with Antimicrobial Activity for Food Packing Applications.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040549
Sahar Roshanak, Hanieh Yarabbi, Jebraeil Movaffagh, Fakhri Shahidi

The rising resistance of bacteria to antibiotics has driven the search for new antimicrobial agents. This study focused on encapsulating Buforin I, an antimicrobial peptide, in chitosan/polyethylene oxide (CS-PEO) nanofibers. Buforin I was loaded at a minimum bactericidal concentration (MBC), 10× MBC, and 20× MBC, with assessments on morphology, thermal properties, chemical bonds, crystalline structure, mechanical strength, antimicrobial activity, and cell toxicity. Techniques like differential scanning calorimetry and Fourier-transform infrared spectroscopy confirmed the effective loading of Buforin I in the nanofibers. Scanning electron microscopy showed that Buforin incorporation increased nanofiber diameters. The tensile strength peaked at 20× MBC. Microbial tests indicated that the inhibition zone for nanofibers at 20× MBC surpassed that of commercial antibiotics. Beef coated with CS-PEO nanofibers containing Buforin I demonstrated reduced pH and water activity, alongside lower weight loss during storage. Texture and color analyses revealed that the Buforin I nanofibers helped maintain beef hardness and slowed color degradation compared to control samples. Moreover, thiobarbituric acid levels and total microbial counts in the coated beef were significantly lower than controls (below 3 log CFU/g after 9 days at 4 °C). Thus, these nanofibers may serve as effective antimicrobial packaging agents to delay food spoilage.

细菌对抗生素的耐药性不断增加,促使人们寻找新的抗菌剂。本研究的重点是将抗菌肽 Buforin I 封装在壳聚糖/聚环氧乙烷(CS-PEO)纳米纤维中。对 Buforin I 进行了最低杀菌浓度 (MBC)、10 倍 MBC 和 20 倍 MBC 的负载,并对其形态、热性能、化学键、结晶结构、机械强度、抗菌活性和细胞毒性进行了评估。差示扫描量热法和傅立叶变换红外光谱法等技术证实了纳米纤维中 Buforin I 的有效负载量。扫描电子显微镜显示,Buforin 的加入增加了纳米纤维的直径。拉伸强度在 20 倍 MBC 时达到峰值。微生物测试表明,纳米纤维在 20× MBC 时的抑菌区超过了商用抗生素。涂有含 Buforin I 的 CS-PEO 纳米纤维的牛肉在贮藏期间的 pH 值和水分活性都有所降低,重量损失也较小。质地和颜色分析表明,与对照样品相比,Buforin I 纳米纤维有助于保持牛肉的硬度并减缓颜色降解。此外,涂层牛肉中硫代巴比妥酸的含量和微生物总数明显低于对照组(在 4 °C 下保存 9 天后低于 3 log CFU/g)。因此,这些纳米纤维可作为有效的抗菌包装剂,延缓食品变质。
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引用次数: 0
Predicting Stress-Strain Curve with Confidence: Balance Between Data Minimization and Uncertainty Quantification by a Dual Bayesian Model.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040550
Tianyi Li, Zhengyuan Chen, Zhen Zhang, Zhenhua Wei, Gan-Ji Zhong, Zhong-Ming Li, Han Liu

Driven by polymer processing-property data, machine learning (ML) presents an efficient paradigm in predicting the stress-strain curve. However, it is generally challenged by (i) the deficiency of training data, (ii) the one-to-many issue of processing-property relationship (i.e., aleatoric uncertainty), and (iii) the unawareness of model uncertainty (i.e., epistemic uncertainty). Here, leveraging a Bayesian neural network (BNN) and a recently proposed dual-architected model for curve prediction, we introduce a dual Bayesian model that enables accurate prediction of the stress-strain curve while distinguishing between aleatoric and epistemic uncertainty at each processing condition. The model is trained using a Taguchi array dataset that minimizes the data size while maximizing the representativeness of 27 samples in a 4D processing parameter space, significantly reducing data requirements. By incorporating hidden layers and output-distribution layers, the model quantifies both aleatoric and epistemic uncertainty, aligning with experimental data fluctuations, and provides a 95% confidence interval for stress-strain predictions at each processing condition. Overall, this study establishes an uncertainty-aware framework for curve property prediction with reliable, modest uncertainty at a small data size, thus balancing data minimization and uncertainty quantification.

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引用次数: 0
Background of New Measurement Electronic Devices with Polyelectrolyte Hydrogel Base.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040539
Kaisarali Kadyrzhan, Ibragim Suleimenov, Lyazat Tolymbekova, Gaini Seitenova, Eldar Kopishev

It has been demonstrated that when a low-molecular-weight salt solution flows through a polyelectrolyte gel, an electromotive force is generated, and its polarity depends on the sign of the polyelectrolyte network's charge. A mathematical model proving the possibility of developing a device for separating a solution of low-molecular salt into enriched and depleted phases under the influence of gravitational forces has been developed. Such a device contains a system of parallel columns filled with different kinds of cross-linked polyelectrolyte networks. The proposed mathematical model is grounded in the theory of double electrical layers forming at the hydrogel/solution interface; these layers deform under non-equilibrium conditions, specifically during the flow of the solution through the cross-linked polyelectrolyte network. An analogous model is proposed describing the case of an analogous device based on an electric current passing through two oppositely charged contacting networks, which provides the possibility of separating the initial solution into enriched and the depleted phases too. The practical applications of the found effect are discussed. In particular, it is demonstrated that a wide number of measurement electronic devices can be created on such a base, including devices to be used within the investigation of polyelectrolyte hydrogels of different types.

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引用次数: 0
Anion-Exchange Strategy for Ru/RuO2-Embedded N/S-Co-Doped Porous Carbon Composites for Electrochemical Nitrogen Fixation.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040543
Shahzeb Ali Samad, Xuanzi Ye, Zhiya Han, Senhe Huang, Chenbao Lu, Junbo Hou, Min Yang, Zhenyu Zhang, Feng Qiu, Xiaodong Zhuang

Ionic porous polymers have been widely utilized efficiently to anchor various metal atoms for the preparation of metal-embedded heteroatom-doped porous carbon composites as the active materials for electrocatalytic applications. However, the rational design of the heteroatom and metal elements in HPC-based composites remains a significant challenge, due to the tendency of the aggregation of metal nanoparticles during pyrolysis. In this study, a nitrogen (N)- and sulfur (S)-enriched ionic covalent organic framework (iCOF) incorporating viologen and thieno[3,4-b] thiophene (TbT) was constructed via Zincke-type polycondensation. The synthesized iCOF possesses a crystalline porous structure with a pore size of 3.05 nm, a low optical band gap of 1.88 eV, and superior ionic conductivity of 10-2.672 S cm-1 at 333 K, confirming the ionic and conjugated nature of our novel iCOF. By applying the iCOF as the precursor, a ruthenium and ruthenium(IV) oxide (Ru/RuO2) nanoparticle-embedded N/S-co-doped porous carbon composite (NSPC-Ru) was prepared by using a two-step sequence of anion-exchange and pyrolysis processes. In the electrochemical nitrogen reduction reaction (eNRR) application, the NSPC-Ru achieves an impressive NH3 yield rate of 32.0 μg h-1 mg-1 and a Faradaic efficiency of 13.2% at -0.34 V vs. RHE. Thus, this innovative approach proposes a new route for the design of iCOF-derived metal-embedded porous carbon composites for enhanced NRR performance.

{"title":"Anion-Exchange Strategy for Ru/RuO<sub>2</sub>-Embedded N/S-<i>Co</i>-Doped Porous Carbon Composites for Electrochemical Nitrogen Fixation.","authors":"Shahzeb Ali Samad, Xuanzi Ye, Zhiya Han, Senhe Huang, Chenbao Lu, Junbo Hou, Min Yang, Zhenyu Zhang, Feng Qiu, Xiaodong Zhuang","doi":"10.3390/polym17040543","DOIUrl":"10.3390/polym17040543","url":null,"abstract":"<p><p>Ionic porous polymers have been widely utilized efficiently to anchor various metal atoms for the preparation of metal-embedded heteroatom-doped porous carbon composites as the active materials for electrocatalytic applications. However, the rational design of the heteroatom and metal elements in HPC-based composites remains a significant challenge, due to the tendency of the aggregation of metal nanoparticles during pyrolysis. In this study, a nitrogen (N)- and sulfur (S)-enriched ionic covalent organic framework (<i>i</i>COF) incorporating viologen and thieno[3,4-b] thiophene (TbT) was constructed via Zincke-type polycondensation. The synthesized <i>i</i>COF possesses a crystalline porous structure with a pore size of 3.05 nm, a low optical band gap of 1.88 eV, and superior ionic conductivity of 10<sup>-2.672</sup> S cm<sup>-1</sup> at 333 K, confirming the ionic and conjugated nature of our novel iCOF. By applying the iCOF as the precursor, a ruthenium and ruthenium(IV) oxide (Ru/RuO<sub>2</sub>) nanoparticle-embedded N/S-co-doped porous carbon composite (NSPC-Ru) was prepared by using a two-step sequence of anion-exchange and pyrolysis processes. In the electrochemical nitrogen reduction reaction (eNRR) application, the NSPC-Ru achieves an impressive NH<sub>3</sub> yield rate of 32.0 μg h<sup>-1</sup> mg<sup>-1</sup> and a Faradaic efficiency of 13.2% at -0.34 V vs. RHE. Thus, this innovative approach proposes a new route for the design of <i>i</i>COF-derived metal-embedded porous carbon composites for enhanced NRR performance.</p>","PeriodicalId":20416,"journal":{"name":"Polymers","volume":"17 4","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11858955/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143503276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of Polymeric Crosslinker on Network Structure, Morphology, and Properties of Liquid Isoprene Rubber.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040551
Jishnu Nirmala Suresh, Hans Liebscher, Hartmut Komber, Muhammad Tahir, Gerald Gerlach, Sven Wießner

In this study, we investigated the influence of an epoxy end-capped polypropylene oxide crosslinker (epoxy-PPO) on the formation of the crosslinked network structure, the stress-strain response, and the electro-mechanical actuation performance of a maleic anhydride functionalized liquid isoprene rubber (LIR). The crosslinker amount varied from 10 (C-LIR-10) to 50 (C-LIR-50) weight parts per hundred parts (phr) of LIR. The swelling test of the cured rubbers revealed that C-LIR-20 formed the densest crosslinked network with the lowest chloroform uptake value within this series. The crosslinked rubber became stiffer in tensile response upon increasing the epoxy-PPO amount from C-LIR-10 to C-LIR-20 and then softened at higher amounts. The SEM measurements were used to relate this composition-induced softening of the rubbers to the phase morphology evolution from nanoscale homogeneity in C-LIR-10 to microscale segregations of excess crosslinkers in C-LIR-50. The use of epoxy-PPO improved the dielectric constant value of LIR; however, the leakage current through the films also increased from 25 µA DC to 320 µA DC for LIR-30 and LIR-50, respectively, during DEA operation. The electro-mechanical actuation tests with circular actuators showed that the C-LIR-10 elastomer film demonstrated a radial strain of 1.7% on activation at an electric field strength of 17.5 V/µm. At higher crosslinker amounts, the close proximity of excess epoxy-PPO molecules caused leakage current across elastomer films thus diminishing the actuation strain of otherwise relatively softer elastomers with higher dielectric constant values.

{"title":"Effects of Polymeric Crosslinker on Network Structure, Morphology, and Properties of Liquid Isoprene Rubber.","authors":"Jishnu Nirmala Suresh, Hans Liebscher, Hartmut Komber, Muhammad Tahir, Gerald Gerlach, Sven Wießner","doi":"10.3390/polym17040551","DOIUrl":"10.3390/polym17040551","url":null,"abstract":"<p><p>In this study, we investigated the influence of an epoxy end-capped polypropylene oxide crosslinker (epoxy-PPO) on the formation of the crosslinked network structure, the stress-strain response, and the electro-mechanical actuation performance of a maleic anhydride functionalized liquid isoprene rubber (LIR). The crosslinker amount varied from 10 (C-LIR-10) to 50 (C-LIR-50) weight parts per hundred parts (phr) of LIR. The swelling test of the cured rubbers revealed that C-LIR-20 formed the densest crosslinked network with the lowest chloroform uptake value within this series. The crosslinked rubber became stiffer in tensile response upon increasing the epoxy-PPO amount from C-LIR-10 to C-LIR-20 and then softened at higher amounts. The SEM measurements were used to relate this composition-induced softening of the rubbers to the phase morphology evolution from nanoscale homogeneity in C-LIR-10 to microscale segregations of excess crosslinkers in C-LIR-50. The use of epoxy-PPO improved the dielectric constant value of LIR; however, the leakage current through the films also increased from 25 µA DC to 320 µA DC for LIR-30 and LIR-50, respectively, during DEA operation. The electro-mechanical actuation tests with circular actuators showed that the C-LIR-10 elastomer film demonstrated a radial strain of 1.7% on activation at an electric field strength of 17.5 V/µm. At higher crosslinker amounts, the close proximity of excess epoxy-PPO molecules caused leakage current across elastomer films thus diminishing the actuation strain of otherwise relatively softer elastomers with higher dielectric constant values.</p>","PeriodicalId":20416,"journal":{"name":"Polymers","volume":"17 4","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11859079/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143503774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Structural Design of a New Graftable Antioxidant and the Theoretical Study of Its Role in the Cross-Linking Reaction Process of Polyethylene.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040546
Yang Du, Hui Zhang, Chi Deng, Xia Du, Yan Shang, Xuan Wang, Qingguo Chen, Zesheng Li

Cross-linked polyethylene (XLPE) insulation is used in most advanced power cable technology. However, in traditional cross-linking, the conductivity of the cross-linking system sharply increases due to the presence of additives (antioxidants and cross-linked agents). Therefore, reducing the number of antioxidants to further reduce conductivity is a very promising method. The structural design of a new dual-functional antioxidant 5-allyloxy-2-hydroxyl-3-tert-butylbenzophenone (5ATB) has been established. The antioxidant behavior and grafting reaction of 5ATB after photocatalysis under ultraviolet (UV) conditions were further studied using density functional theory (DFT). The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G(d,p) level were obtained. The calculation results indicated that the reaction Gibbs energy barrier of 5ATB with O2 is approximately 0.48 eV lower than that of the polyethylene chain with O2 to achieve an anti-oxidative effect. Furthermore, the reaction-active site of 5ATB accepting H is located on the C of CH2 in a C=C double bond, as demonstrated by an analysis of NBO charge populations. The proposed mechanism has the potential to further expand the design concept of insulation materials for advanced future power cables.

{"title":"The Structural Design of a New Graftable Antioxidant and the Theoretical Study of Its Role in the Cross-Linking Reaction Process of Polyethylene.","authors":"Yang Du, Hui Zhang, Chi Deng, Xia Du, Yan Shang, Xuan Wang, Qingguo Chen, Zesheng Li","doi":"10.3390/polym17040546","DOIUrl":"10.3390/polym17040546","url":null,"abstract":"<p><p>Cross-linked polyethylene (XLPE) insulation is used in most advanced power cable technology. However, in traditional cross-linking, the conductivity of the cross-linking system sharply increases due to the presence of additives (antioxidants and cross-linked agents). Therefore, reducing the number of antioxidants to further reduce conductivity is a very promising method. The structural design of a new dual-functional antioxidant 5-allyloxy-2-hydroxyl-3-tert-butylbenzophenone (5ATB) has been established. The antioxidant behavior and grafting reaction of 5ATB after photocatalysis under ultraviolet (UV) conditions were further studied using density functional theory (DFT). The reaction potential energy information of the six reaction channels at the B3LYP/6-311+G(<i>d,p</i>) level were obtained. The calculation results indicated that the reaction Gibbs energy barrier of 5ATB with O<sub>2</sub> is approximately 0.48 eV lower than that of the polyethylene chain with O<sub>2</sub> to achieve an anti-oxidative effect. Furthermore, the reaction-active site of 5ATB accepting H is located on the C of CH<sub>2</sub> in a C=C double bond, as demonstrated by an analysis of NBO charge populations. The proposed mechanism has the potential to further expand the design concept of insulation materials for advanced future power cables.</p>","PeriodicalId":20416,"journal":{"name":"Polymers","volume":"17 4","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11859502/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143503603","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polymeric Materials for Wastewater Treatment Applications.
IF 4.7 3区 工程技术 Q1 POLYMER SCIENCE Pub Date : 2025-02-19 DOI: 10.3390/polym17040552
Marta Otero, Ricardo N Coimbra

Water of adequate quality is crucial for the survival of most life forms, playing a key role in human health, social and economic progress, and the functioning of ecosystems [...].

{"title":"Polymeric Materials for Wastewater Treatment Applications.","authors":"Marta Otero, Ricardo N Coimbra","doi":"10.3390/polym17040552","DOIUrl":"10.3390/polym17040552","url":null,"abstract":"<p><p>Water of adequate quality is crucial for the survival of most life forms, playing a key role in human health, social and economic progress, and the functioning of ecosystems [...].</p>","PeriodicalId":20416,"journal":{"name":"Polymers","volume":"17 4","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11859567/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143503629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Polymers
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