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Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog. 分子聚乙烯类似物中辐射损伤的量子模拟。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-22 DOI: 10.1002/marc.202400669
Nathaniel Troup, Matthew P Kroonblawd, Davide Donadio, Nir Goldman

An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out-gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out-gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro-scale properties that can aid in the interpretation of future radiation damage experiments on plastic materials.

要确定这些化学变化如何改变塑料等重要技术材料的物理和机械特性,就必须从原子层面了解聚乙烯等简单聚合物中的辐射诱导损伤。使用密度功能紧密结合方法对聚乙烯类似物中的辐射损伤进行了量子模拟组合,以帮助结合其辐射分解和随后的降解,使其成为辐射剂量的函数。采用图论方法对化学降解产物进行了分类,并计算了不饱和碳键形成、交联、循环形成、链式裂解反应和放气产物的发生率。产品对之间的统计相关性表明,链断裂反应、不饱和碳键形成和排气产品之间存在显著的相关性,但这些相关性随着原子反冲能的增加而降低。研究结果提出了相对简单的化学描述符,作为在中等激发能量范围内网络重排的可能指标。最终,这项研究提供了一个计算框架,用于确定聚合物中的非平衡化学与宏观尺度特性的潜在变化之间的耦合关系,有助于解释未来塑料材料的辐射损伤实验。
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引用次数: 0
Polyurethane-Type Poly[3]rotaxanes Synthesized from Cyclodextrin-Based [3]Rotaxane Diol and Diisocyanates 由基于环糊精的 [3]Rotaxane 二醇和二异氰酸酯合成的聚氨酯型聚 [3]Rotaxanes
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-21 DOI: 10.1002/marc.202470043
Yosuke Akae, Patrick Theato

Front Cover: Synthesis and property evaluation of cyclodextrin (CD)-based polyurethane-type poly[3]rotaxane is studied. The polyaddition between acetylated CD-based [3]rotaxane diol and various di-isocyanates affords polyurethanes, and the subsequent deprotection of acetyl groups on CD units generate hydroxyl groups, inducing drastic property change. More details can be found in article 2400441 by Yosuke Akae and Patrick Theato.

封面:研究了环糊精(CD)基聚氨酯型聚[3]月桂烷的合成和性能评估。乙酰化的 CD 基 [3]rotaxane 二醇与各种二异氰酸酯之间的加成反应生成了聚氨酯,随后 CD 单元上的乙酰基脱保护作用生成了羟基,从而引起了性能的急剧变化。更多详情,请参阅赤江洋介和 Patrick Theato 的文章 2400441。
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引用次数: 0
Molecular Interaction Mechanisms Between Lubricant-Infused Slippery Surfaces and Mussel-Inspired Polydopamine Adhesive and DOPA Moiety 注入润滑剂的光滑表面与贻贝启发的多多巴胺粘合剂和 DOPA 分子之间的分子相互作用机制
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-21 DOI: 10.1002/marc.202470041
Sijia Li, Ziqian Zhao, Jingyi Wang, Lei Xie, Mingfei Pan, Feiyi Wu, Ying Hu, Jifang Liu, Hongbo Zeng

Front Cover: The molecular-level interaction mechanisms between versatile mussel-inspired chemistries, including 3,4-dihydroxyphenylalanine (DOPA) and polydopamine (PDA), and lubricant-infused slippery surfaces are investigated using nanomechanical techniques based on atomic force microscopy (AFM). The cover image depicts force measurements of mussel-derived adhesives using an AFM probe, symbolizing this investigation. More details can be found in article 2400276 by Hongbo Zeng and co-workers.

封面:利用基于原子力显微镜 (AFM) 的纳米机械技术,研究了包括 3,4- 二羟基苯丙氨酸 (DOPA) 和聚多巴胺 (PDA) 在内的多功能贻贝启发化学物质与注入润滑剂的光滑表面之间的分子级相互作用机制。封面图片描述了使用原子力显微镜探针对贻贝衍生粘合剂进行的力测量,象征着这项研究。更多详情,请参阅曾洪波及其合作者撰写的文章 2400276。
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引用次数: 0
On the Use of Reflection Polarized Optical Microscopy for Rapid Comparison of Crystallinity and Phase Segregation of P3HT:PCBM Thin Films. 利用反射偏振光学显微镜快速比较 P3HT:PCBM 薄膜的结晶度和相分离。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-21 DOI: 10.1002/marc.202400577
Rawan A Alzahrani, Nisreen Alshehri, Alaa A Alessa, Doha A Amer, Oleksandr Matiash, Catherine S P De Castro, Shahidul Alam, José P Jurado, Julien Gorenflot, Frédéric Laquai, Christopher E Petoukhoff

Rapid, nondestructive characterization techniques for evaluating the degree of crystallinity and phase segregation of organic semiconductor blend thin films are highly desired for in-line, automated optoelectronic device fabrication facilities. Here, it is demonstrated that reflection polarized optical microscopy (POM), a simple technique capable of imaging local anisotropy of materials, is capable of determining the relative degree of crystallinity and phase segregation of thin films of polymer:fullerene blends. While previous works on POM of organic semiconductors have largely employed the transmission geometry, it is demonstrated that reflection POM provides 3× greater contrast. The optimal configuration is described to maximize contrast from POM images of polymer:fullerene films, which requires Köhler illumination and slightly uncrossed polarizers, with an uncrossing angle of ±3°. It is quantitatively demonstrated that contrast in POM images directly correlates with 1) the degree of polymer crystallinity and 2) the degree of phase segregation between polymer and fullerene domains. The origin of the bright and dark domains in POM is identified as arising from symmetry-broken liquid crystalline phases (i.e., dark conglomerates), and it is proven that they have no correlation with surface topography. The use of reflection POM as a rapid diagnostic tool for automated device fabrication facilities is discussed.

在线自动光电器件制造设备非常需要用于评估有机半导体混合薄膜结晶度和相分离度的快速无损表征技术。本文证明,反射偏振光学显微镜(POM)是一种能够对材料的局部各向异性进行成像的简单技术,能够确定聚合物:富勒烯共混物薄膜的相对结晶度和相分离度。虽然以往有关有机半导体 POM 的研究主要采用透射几何结构,但研究表明反射 POM 的对比度要高出 3 倍。为了最大限度地提高聚合物:富勒烯薄膜 POM 图像的对比度,描述了最佳配置,这需要柯勒照明和略微不交叉的偏振片,不交叉角度为 ±3°。研究定量证明,POM 图像的对比度与 1) 聚合物结晶度和 2) 聚合物与富勒烯畴之间的相分离程度直接相关。经鉴定,POM 中亮域和暗域的来源是对称性破裂的液晶相(即暗色聚集体),而且证明它们与表面形貌没有关联。讨论了如何将反射 POM 用作自动设备制造设施的快速诊断工具。
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引用次数: 0
Masthead: Macromol. Rapid Commun. 20/2024 刊头:Macromol.Rapid Commun.20/2024
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-21 DOI: 10.1002/marc.202470042
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引用次数: 0
Polymerization-Induced Self-Assembly Providing PEG-Gels with Dynamic Micelle-Crosslinked Hierarchical Structures and Overall Improvement of Their Comprehensive Performances. 聚合诱导的自组装为 PEG-凝胶提供了动态的胶束交联分层结构,并全面提高了其综合性能。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-20 DOI: 10.1002/marc.202400681
Zi-Xuan Chang, Chun-Yan Hong, Wen-Jian Zhang

Polymer gels are fascinating soft materials and have become excellent candidates for wearable electronics, biomedicine, sensors, etc. Synthetic gels usually suffer from poor mechanical properties, and integrating good mechanical properties, adhesiveness, stability, and self-healing performances in one gel is more difficult. Herein, polymerization-induced self-assembly (PISA) providing PEG-gels with an overall improvement in their comprehensive performances is reported. PISA synthesis is carried out in PEG (solvent) to efficiently produce various nanoparticles, which are used as the nanofillers in the subsequent synthesis of PEG-gels with dynamic micelle-crosslinked hierarchical structures. Compared to hydrogels, PEG-gels show excellent long-term stability due to the nonvolatile feature of PEG solvent. The hierarchical PEG-gels (with nanofillers) exhibit better mechanical and adhesive properties than the homogeneous-gels (without nanofillers). The energy dissipation mechanism of the PEG-gels is analyzed via stress relaxation and cyclic mechanical tests. High-density hydrogen bonds between the micelles and PAA matrix can be broken and reformed, endowing better self-healing properties of the dynamic micelle-crosslinked PEG gels. This work provides a simple strategy for producing hierarchical structural gels with enhanced properties, which offers fundamentals and inspirations for the designing of various advanced functional materials.

聚合物凝胶是一种令人着迷的软材料,已成为可穿戴电子设备、生物医学、传感器等领域的绝佳候选材料。合成凝胶通常具有较差的机械性能,而将良好的机械性能、粘附性、稳定性和自愈合性能整合到一种凝胶中则更为困难。本文报道的聚合诱导自组装(PISA)技术可全面提高 PEG 凝胶的综合性能。PISA 合成是在 PEG(溶剂)中进行的,它能有效地生成各种纳米颗粒,并在随后合成具有动态胶束交联分层结构的 PEG 凝胶时用作纳米填料。与水凝胶相比,由于 PEG 溶剂的不挥发性特点,PEG-凝胶具有优异的长期稳定性。分层 PEG 凝胶(含纳米填料)比均质凝胶(不含纳米填料)具有更好的机械和粘合性能。通过应力松弛和循环机械测试分析了 PEG 凝胶的能量耗散机制。胶束与 PAA 基质之间的高密度氢键可以断裂和重组,从而使动态胶束交联 PEG 凝胶具有更好的自愈性能。这项研究为生产具有更佳性能的分层结构凝胶提供了一种简单的策略,为各种先进功能材料的设计提供了基础和灵感。
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引用次数: 0
Thermal Conductivity of Polymers: A Simple Matter Where Complexity Matters. 聚合物的导热性:简单问题复杂化。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-18 DOI: 10.1002/marc.202400517
Debashish Mukherji

Thermal conductivity coefficient κ measures the ability of a material to conduct a heat current. In particular, κ is an important property that often dictates the usefulness of a material over a wide range of environmental conditions. For example, while a low κ is desirable for the thermoelectric applications, a large κ is needed when a material is used under the high temperature conditions. These materials range from common crystals to commodity amorphous polymers. The latter is of particular importance because of their use in designing light weight high performance functional materials. In this context, however, one of the major limitations of the amorphous polymers is their low κ, reaching a maximum value of ≈0.4 W/Km that is 2-3 orders of magnitude smaller than the standard crystals. Moreover, when energy is predominantly transferred through the bonded connections, κ ⩾ 100 W/Km. Recently, extensive efforts have been devoted to attain a tunability in κ via macromolecular engineering. In this work, an overview of the recent results on the κ behavior in polymers and polymeric solids is presented. In particular, computational and theoretical results are discussed within the context of complimentary experiments. Future directions are also highlighted.

导热系数 κ 衡量材料传导热流的能力。尤其是,κ 是一种重要的特性,通常决定了材料在各种环境条件下的用途。例如,热电应用需要低κ,而在高温条件下使用材料时则需要大κ。这些材料包括普通晶体和非晶聚合物。后者尤其重要,因为它们可用于设计轻质高性能的功能材料。然而,在这种情况下,无定形聚合物的一个主要局限是其κ较低,最大值≈0.4 W/Km,比标准晶体小 2-3 个数量级。此外,当能量主要通过键合连接传递时,κ ⩾ 100 W/Km。最近,人们致力于通过大分子工程学来实现κ的可调性。本文概述了有关聚合物和聚合物固体中 κ 行为的最新研究成果。特别是在补充实验的背景下讨论了计算和理论结果。同时还强调了未来的研究方向。
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引用次数: 0
NIR-II Image-Guided Wound Healing in Hypoxic Diabetic Foot Ulcers: The Potential of Ergothioneine-Luteolin-Chitin Hydrogels. 缺氧性糖尿病足溃疡的近红外-II 图像引导伤口愈合:麦角硫因-木犀草素-柠檬素水凝胶的潜力。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-18 DOI: 10.1002/marc.202400528
Yao Yang, Shengnan He, Wumei Wang, Yiwen Lu, Bingtao Ren, Ci Dan, Yang Ji, Rui Yu, Xinpeng Ju, Xue Qiao, Yuling Xiao, Jie Cai, Xuechuan Hong

Hypoxic diabetic foot ulcers (HDFUs) pose a challenging chronic condition characterized by oxidative stress damage, bacterial infection, and persistent inflammation. This study introduces a novel therapeutic approach combining ergothioneine (EGT), luteolin (LUT), and quaternized chitosan oxidized dextran (QCOD) to address these challenges and facilitate wound healing in hypoxic DFUs. In vitro, assessments have validated the biosafety, antioxidant, and antimicrobial properties of the ergothioneine-luteolin-chitin (QCOD@EGT-LUT) hydrogel. Furthermore, near-infrared II (NIR-II) fluorescence image-guided the application of QCOD@EGT-LUT hydrogel in simulated HDFUs. Mechanistically, QCOD@EGT-LUT hydrogel modulates the diabetic wound microenvironment by reducing reactive oxygen species (ROS). In vivo studies demonstrated increased expression of angiogenic factors mannose receptor (CD206) and latelet endothelial cell adhesion molecule-1 (PECAM-1/CD31), coupled with decreased inflammatory factors tumor necrosis factor-α (TNF-α) and Interleukin-6 (IL-6), thereby promoting diabetic wound healing through up-regulation of transforming growth factor β-1 (TGF-β1).

缺氧性糖尿病足溃疡(HDFUs)是一种具有挑战性的慢性疾病,其特点是氧化应激损伤、细菌感染和持续炎症。本研究介绍了一种结合麦角硫因(EGT)、木犀草素(LUT)和季铵化壳聚糖氧化葡聚糖(QCOD)的新型治疗方法,以应对这些挑战并促进缺氧性糖尿病足溃疡的伤口愈合。体外评估验证了麦角硫因-木犀草素-几丁质(QCOD@EGT-LUT)水凝胶的生物安全性、抗氧化性和抗菌性。此外,近红外 II(NIR-II)荧光图像引导了 QCOD@EGT-LUT 水凝胶在模拟 HDFU 中的应用。从机理上讲,QCOD@EGT-LUT 水凝胶通过减少活性氧(ROS)调节糖尿病伤口微环境。体内研究表明,血管生成因子甘露糖受体(CD206)和小内皮细胞粘附分子-1(PECAM-1/CD31)的表达增加,同时炎症因子肿瘤坏死因子-α(TNF-α)和白细胞介素-6(IL-6)减少,从而通过上调转化生长因子β-1(TGF-β1)促进糖尿病伤口愈合。
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引用次数: 0
Exploration of the Photoluminescence Behavior and Emission Mechanism of Thioester Polyacrylamide Tablets During the Gradual Increase of Molecular Weight. 硫酯聚丙烯酰胺片在分子量逐渐增加过程中的光致发光行为和发射机制探索
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-18 DOI: 10.1002/marc.202400657
Qing Zhou, Jun Wang, Yuanchao Zhang, Lei Yang

To enhance the photoluminescence (PL) of unconventional luminescent compounds, particularly their persistent room temperature phosphorescence (p-RTP) performance, compressing the powder into tablets has been demonstrated as a viable approach. Nevertheless, the alterations in the emission capability of PL in compacted tablets have not been comprehensively investigated. In this study, four polyacrylamide (PAM) with controllable molecular weight (MW) are fabricated from powder to tablets, and their PL emission properties are thoroughly examined and compared with corresponding powders to elucidate the emission mechanism. As MW increases, both PL and p-RTP emissions of the tablets gradually intensify, exhibiting significant enhancement compared to the corresponding powder while retaining the characteristic blue shift. Through small angle X-ray scattering (SAXS), construction of molecular models for tablets, detailed analysis of molecular interactions, and theoretical calculations are conducted to reasonably explain these emission phenomena using clustering-triggered emission (CTE) and average packing density promoted emission (PDE) mechanisms. These findings not only advance the understanding of nonconventional luminogens' emission mechanisms but also offer new insights for preparing nonconventional luminescent polymers with controllable p-RTP emission performance.

为了提高非常规发光化合物的光致发光(PL)性能,尤其是其持久室温磷光(p-RTP)性能,将粉末压缩成片剂已被证明是一种可行的方法。然而,关于压缩片剂中磷光发射能力的变化还没有进行过全面的研究。本研究将四种分子量(MW)可控的聚丙烯酰胺(PAM)从粉末制成片剂,并对其聚光发射特性进行了深入研究,并与相应的粉末进行了比较,以阐明其发射机制。随着分子量的增加,片剂的聚光和 p-RTP 发射逐渐增强,与相应的粉末相比有显著提高,同时保留了特有的蓝移。通过小角 X 射线散射 (SAXS)、片剂分子模型的构建、分子相互作用的详细分析以及理论计算,利用团簇触发发射 (CTE) 和平均堆积密度促进发射 (PDE) 机制合理地解释了这些发射现象。这些发现不仅加深了对非常规发光体发射机制的理解,而且为制备具有可控 p-RTP 发射性能的非常规发光聚合物提供了新的见解。
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引用次数: 0
Organic-Inorganic Hybrid Materials from Vegetable Oils. 从植物油中提取有机-无机杂化材料。
IF 4.2 3区 化学 Q2 POLYMER SCIENCE Pub Date : 2024-10-16 DOI: 10.1002/marc.202400408
Eline Laurent, Milan Maric

The production of materials based on fossil resources is yielding more sustainable and ecologically beneficial methods. Vegetable oils (VO) are one example of base materials whose derivatives rival the properties of their petro-based counterparts. Gaps exist however and one way to fill them is by employing sol-gel processes to synthesize organic-inorganic hybrid materials, often derived from silane/siloxane compounds. Creating Si─O─Si inorganic networks in the organic VO matrix permits the attainment of necessary strength, among other property enhancements. Consequently, many efforts have been directed to optimally achieve organic-inorganic hybrid materials with VOs. However, compatibilization is challenging, and desirable conditions for matching the inorganic filler in the organic matrix remain a key stumbling block toward wider application. Therefore, this review aims to detail recent progress on these new hybrids, focusing on the main strategies to polymerize and functionalize the raw VO, followed by routes highlighting the addition of the inorganic fillers to obtain desirable composites.

以化石资源为基础的材料生产正在产生更具可持续性和生态效益的方法。植物油(VO)是基础材料的一个例子,其衍生物的性能可与石油为基础的材料相媲美。然而,差距依然存在,填补这些差距的方法之一是采用溶胶-凝胶工艺合成有机-无机混合材料,这些材料通常来自硅烷/硅氧烷化合物。在有机 VO 基体中形成 Si─O─Si 无机网络,可以获得必要的强度和其他性能的提高。因此,许多人都在努力以最佳方式实现带有 VO 的有机-无机杂化材料。然而,相容具有挑战性,有机基质中无机填料的理想匹配条件仍然是实现更广泛应用的关键绊脚石。因此,本综述旨在详细介绍这些新型杂化材料的最新进展,重点关注原料 VO 的聚合和功能化的主要策略,随后重点介绍添加无机填料以获得理想复合材料的路线。
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引用次数: 0
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Macromolecular Rapid Communications
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