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Elucidating the Gas Phase Thermochemistry and the H-Atom Abstraction Reactions of Triethyl Phosphite 亚磷酸三乙酯的气相热化学及h原子萃取反应
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-23 DOI: 10.1021/acsomega.5c10154
Zhihan Zhu, , , Frederick Nii Ofei Bruce, , , Yuke Gao, , , Chong-Wen Zhou, , , Yun Hin Taufiq-Yap, , , Fei Qin, , , Song Cheng, , , Henry Curran, , and , Yang Li*, 
<p >Triethyl phosphite (TEPI), an organophosphorus compound, offers potential applications in flame-retardant materials, organic synthesis, homogeneous catalysis, agrochemicals, and pharmaceutical intermediate production. However, TEPI has received little attention compared to more extensively studied phosphates and phosphonates, with its thermal decomposition and chemical reactivity, particularly under combustion and high-temperature conditions, remaining largely unexplored. This study addresses that gap by analyzing the thermochemical properties and reaction kinetics of TEPI to clarify its combustion behavior and support the accurate modeling of its reaction pathways. In this study, the M06-2X/6-311++G(d,p) level of theory was used for geometry optimization, vibrational frequency calculations, and dihedral scans. The single-point energies (SPEs) of TEPI and its five radicals were calculated at the MP2/cc-pVXZ (X = D, T, or Q) and CCSD(T)/cc-pVXZ (X = D, T) levels of theory. We applied complete basis set (CBS) extrapolation to these energies to improve the accuracy and approximate the basis set limit. The bond dissociation energies (BDEs) of TEPI were calculated using single-point energies (SPEs) corrected with zero-point energies (ZPEs), as well as total energies at zero Kelvin (TEZK) obtained from an average of composite methods, including G3B3, G2, CBS-QB3, and G3B3. The thermochemical properties of TEPI and the rate constants for hydrogen atom abstraction (HAA) reactions with molecular oxygen, O<sub>2</sub>, and various radicals: <sup>•</sup>H (hydrogen), <sup>•</sup>OH (hydroxyl), <sup>•</sup>CH<sub>3</sub> (methyl), CH<sub>3</sub>O<sup>•</sup>̣̇ (methoxy), and HO<sub>2</sub><sup>•</sup> (hydroperoxyl) were calculated using the Master Equation System Solver (MESS). The computed rate constants were further correlated with the corresponding energy barrier heights to elucidate their relationship. The results show that HAA from the secondary hydrogen site is more favorable than from the primary site, with the highest reaction rates observed for <sup>•</sup>H and <sup>•</sup>OH abstractions. With a kinetic mechanism still developing, additional reaction pathways such as hydrogen atom transfer and scission of various single bonds were estimated using rate constants derived by analogy. Furthermore, sensitivity analysis of the ignition delay time (IDT) confirmed the significance of HAA reactions, which control the initial consumption of TEPI. However, further refinement of the kinetic mechanism and experimental validation are necessary to fully confirm these reaction pathways and establish a robust model for TEPI’s behavior under practical conditions. These findings offer fundamental insights and quantitative kinetic parameters into TEPI’s reactivity, which serve as inputs for constructing detailed chemical kinetic models, thereby offering a quantitative basis for predicting its combustion behavior and optimizing its performance in flame-retardant
亚磷酸三乙酯(TEPI)是一种有机磷化合物,在阻燃材料、有机合成、均相催化、农用化学品和医药中间体生产方面具有潜在的应用前景。然而,与磷酸盐和膦酸盐相比,TEPI受到的关注较少,其热分解和化学反应性,特别是在燃烧和高温条件下,仍未得到广泛研究。本研究通过分析TEPI的热化学性质和反应动力学来澄清其燃烧行为,并支持其反应途径的准确建模,从而解决了这一空白。在本研究中,采用M06-2X/6-311++G(d,p)水平理论进行几何优化、振动频率计算和二面体扫描。在理论的MP2/cc-pVXZ (X = D, T,或Q)和CCSD(T)/cc-pVXZ (X = D, T)能级计算了TEPI及其5个自由基的单点能(SPEs)。我们对这些能量进行了完全基集外推,以提高精度并逼近基集极限。TEPI的键解离能(BDEs)采用单点能(spe)和零点能(ZPEs)进行校正,并采用G3B3、G2、CBS-QB3和G3B3等复合方法平均得到的零开尔文总能(TEZK)计算。利用主方程系统求解器(MESS)计算了TEPI的热化学性质,以及TEPI与分子氧、O2和各种自由基(•H(氢)、•OH(羟基)、•CH3(甲基)、ch30•氧氧(甲氧基)和HO2•氢过氧基)的吸氢原子(HAA)反应速率常数。计算出的速率常数进一步与相应的能垒高度相关联,以阐明它们之间的关系。结果表明,从二次氢位置提取的HAA比从一次氢位置提取的HAA更有利,对•H和•OH的提取反应速率最高。在动力学机制尚不明确的情况下,利用类比得到的速率常数估计了氢原子转移和各种单键断裂等其他反应途径。此外,点火延迟时间(IDT)的敏感性分析证实了控制TEPI初始消耗的HAA反应的重要性。然而,为了充分确认这些反应途径,并建立实际条件下TEPI行为的鲁棒模型,还需要进一步细化动力学机理和实验验证。这些发现为TEPI的反应性提供了基本的见解和定量动力学参数,作为构建详细化学动力学模型的输入,从而为预测其燃烧行为和优化其阻燃应用性能提供了定量基础。
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引用次数: 0
Enhanced Control of Leucoptera coffeella on Coffee Leaves Using Cyantraniliprole-Hybrid Polymeric Membranes 氰胺酰胺-杂化聚合物膜对咖啡叶白翅虫的强化防治
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-23 DOI: 10.1021/acsomega.5c11821
Caroline Nunes dos Reis, , , Lorena Alves de Melo Bessa*, , , Maria Gabrielle Silva, , , Thaissa Moreira Santos, , , Keyller Bastos Borges, , , Eduardo Alves, , , Júlio César José da Silva, , , Gustavo Franco de Castro, , , Carlos Gustavo da Cruz, , , Flávio Lemes Fernandes, , and , Jairo Tronto*, 

Leucoptera coffeella is a significant lepidopteran pest of coffee (Coffea spp.) crops, capable of causing yield losses of up to 80%. While chemical control with synthetic insecticides remains the predominant strategy, challenges such as pest resistance and environmental contamination highlight the urgent need for more sustainable alternatives. Hybrid polymeric membranes, formulated from Laponite RD clay, sodium alginate, and the insecticide cyantraniliprole, were developed in this study to serve as protective coatings for coffee leaves. Their successful synthesis and the effective integration and interaction of cyantraniliprole within the hybrid matrix were corroborated by proper characterization, including powder X-ray diffraction, Fourier-transform infrared spectroscopy with attenuated total reflectance, thermogravimetric analysis coupled with differential scanning calorimetry, and scanning electron microscopy with energy-dispersive spectroscopy. Bioassay experiments in a greenhouse using seedlings of Catuaí vermelho, a coffee variety of the Coffea arabica species, were conducted in a randomized block design with eight treatments and four replicates. Larval mortality and egg deposition were assessed and statistically analyzed using the Scott-Knott test (p < 0.05). The hybrid membranes significantly increased larval mortality and reduced oviposition compared to both control and commercial insecticide treatments. These findings underscore the potential of these membranes as an eco-friendly alternative for integrated pest management in coffee cultivation, offering advantages such as improved adhesion, sustained release, and reduced pesticide usage.

咖啡白翅目(Leucoptera coffeella)是咖啡作物中一种重要的鳞翅目害虫,能够造成高达80%的产量损失。虽然使用合成杀虫剂进行化学防治仍然是主要的战略,但虫害抗性和环境污染等挑战突出表明迫切需要更可持续的替代品。以拉脱石RD粘土、海藻酸钠和杀虫剂氰氨虫胺为原料,制备了一种用于咖啡叶保护涂层的杂化聚合物膜。通过粉末x射线衍射、衰减全反射傅里叶变换红外光谱、差示扫描量热分析和扫描电镜能谱分析等表征手段,证实了它们的成功合成,并证实了氰酰胺酰胺在杂化基质中的有效整合和相互作用。以阿拉比卡咖啡(Coffea arabica)品种Catuaí vermelho为材料,采用8个处理、4个重复的随机区组设计,在温室内进行了生物测定试验。采用Scott-Knott检验评估幼虫死亡率和产卵量,并进行统计学分析(p < 0.05)。与对照和商业杀虫剂处理相比,杂交膜显著提高了幼虫死亡率和产卵率。这些发现强调了这些膜作为咖啡种植中综合害虫管理的生态友好替代方案的潜力,提供了诸如改善粘附性,持续释放和减少农药使用等优势。
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引用次数: 0
Upcycling of Beer Processing Residues: Insights for Microbreweries Sustainability 啤酒加工残留物的升级利用:对小啤酒厂可持续发展的见解
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-23 DOI: 10.1021/acsomega.5c09979
Gustavo Henrique Couto, , , Débora Gonçalves Bortolini*, , , Emanuele Elisa Hernandes, , , Elisabete Hiromi Hashimoto, , , Deborah Lizama Boettcher, , , Sabrina Ávila Rodrigues, , , Mário Antônio Alves da Cunha, , and , Maria Giovana Binder Pagnoncelli, 

The rapid growth of the microbrewery sector, driven by the increasing demand for craft beers, has highlighted the importance of managing brewing residues to ensure environmental and economic sustainability. This review explores the primary byproducts of beer production─brewer’s spent grain (BSG), brewer’s spent yeast (BSY), and hot trub─analyzing their composition and potential for upcycling. By exploring the Brazilian microbrewery sector as a case study, this work highlights its growth and challenges, while drawing insights that resonate with the global interest in sustainable practices within the craft beer industry. Traditional applications, such as animal feed and fertilizer, are expanded with new approaches like biofuel production, biogas, biopolymer synthesis, prebiotics, and healthy food ingredient development. An emphasis on the applications of BSG in food formulations, such as bread, cookies, nutrition bars, beverages, meat analogs, yogurt, and others, highlights its nutritional value and functional properties for developing food products. By integrating sustainable practices and advanced processing technologies, brewing residues can be transformed into high-value products, reducing waste and fostering economic growth. This review concludes that adopting circular economy principles is essential for aligning microbrewery operations with global sustainability goals while unlocking the potential of brewing byproducts for diverse industrial applications.

在精酿啤酒需求不断增长的推动下,微型啤酒厂部门的快速增长凸显了管理酿造残留物以确保环境和经济可持续性的重要性。本文探讨了啤酒生产的主要副产品──啤酒废谷(BSG)、啤酒废酵母(BSY)和热酵母──分析了它们的成分和升级利用的潜力。通过对巴西微型啤酒厂的案例研究,这项工作突出了其增长和挑战,同时得出了与全球对精酿啤酒行业可持续实践的兴趣产生共鸣的见解。传统的应用,如动物饲料和肥料,正在扩大新的方法,如生物燃料生产、沼气、生物聚合物合成、益生元和健康食品配料的开发。重点介绍了BSG在食品配方中的应用,如面包、饼干、营养棒、饮料、肉类类似物、酸奶等,强调了它在开发食品方面的营养价值和功能特性。通过整合可持续实践和先进的加工技术,酿造残留物可以转化为高价值产品,减少浪费并促进经济增长。本综述的结论是,采用循环经济原则对于使微型啤酒厂的运营与全球可持续发展目标保持一致,同时释放酿造副产品在各种工业应用中的潜力至关重要。
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引用次数: 0
Hybrid Electrospun Fibers for Rapid Delivery of Lactobacillus paragasseri K7 and Lactoferrin as Live Biotherapeutics and Postbiotics 复合静电纺丝纤维快速递送副嗜酸乳杆菌K7和乳铁蛋白作为活的生物治疗药物和后生物制剂
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-23 DOI: 10.1021/acsomega.5c07130
Marjana Simonič*, , , Bojana Bogovič Matijašić, , , Petra Mohar Lorbeg, , , Zdenka Peršin Fratnik, , and , Lidija Fras Zemljič, 

This study explores the development of electrospun nanofibrous materials as delivery systems for the probiotic strain Lactobacillus paragasseri K7 (LK7) and the bioactive glycoprotein lactoferrin (LF) with applications targeting vaginal health. Electrospinning was used to encapsulate LK7 and LF into poly(ethylene oxide) (PEO)-based nanofibers supported on polypropylene fabric. Three formulations─PEO/LF, PEO/lactobacilli (LB) (with LK7), and PEO/LF/LB─were characterized for their physicochemical properties, fiber morphology (SEM), chemical composition (FTIR, XPS), and antioxidant activity (2,2′-azino-bis(3-ethylbenz-thiazoline-6-sulfonic acid) (ABTS) assay). SEM analysis confirmed successful nanofiber formation, though LK7 remained on the fiber surface due to its size. FTIR and XPS analyses verified the incorporation of functional groups and elements associated with LF and LK7. The antioxidant assays showed that both LF and LK7 exhibited strong radical scavenging activity in formulations and it decreased slightly after electrospinning. Among the electrospun samples, the PEO/LF/LB formulation demonstrated the highest antioxidant potential. The viability and release studies revealed that 0.38–0.45% of LK7 survived during the electrospinning process and that the bacterial cells were released rapidly within 1 min of PBS exposure. Storage at 8 or 20 °C under 65% humidity reduced the viability (cfu) further, likely due to a transition to a viable but nonculturable (VBNC) state. Despite the low survival rates, the immediate release profile and antimicrobial potential of the materials support their suitability for short-term therapeutic applications such as vaginal tampons or wound dressings. This study highlights the potential of nozzle-free electrospinning for developing delivery systems for live biotherapeutics and postbiotics and suggests future work to optimize viability or expand into postbiotic applications.

本研究探讨了电纺丝纳米纤维材料作为益生菌菌株副嗜酸乳杆菌K7 (LK7)和生物活性糖蛋白乳铁蛋白(LF)的递送系统的发展,并将其应用于阴道健康。采用静电纺丝法将LK7和LF包封成聚环氧乙烷基(PEO)纳米纤维。对PEO/LF、PEO/乳酸杆菌(LB)(含LK7)和PEO/LF/LB三种配方进行了理化性质、纤维形态(SEM)、化学成分(FTIR、XPS)和抗氧化活性(2,2′-氮基-双(3-乙基苯-噻唑啉-6-磺酸)(ABTS)测定)表征。扫描电镜分析证实了纳米纤维的成功形成,尽管LK7由于其尺寸而留在纤维表面。FTIR和XPS分析证实了与LF和LK7相关的官能团和元件的存在。抗氧化实验表明,LF和LK7均表现出较强的自由基清除活性,静电纺丝后活性略有下降。在静电纺丝样品中,PEO/LF/LB配方表现出最高的抗氧化潜力。活性和释放研究表明,静电纺丝过程中LK7的存活率为0.38-0.45%,暴露于PBS后1 min内细菌细胞迅速释放。在8°C或20°C下,在65%的湿度下储存,可能由于过渡到有活力但不可培养(VBNC)状态,进一步降低了活力(cfu)。尽管存活率较低,但材料的即时释放特性和抗菌潜力支持其短期治疗应用的适用性,如阴道卫生棉条或伤口敷料。这项研究强调了无喷嘴静电纺丝在开发活体生物治疗药物和后生物药物的输送系统方面的潜力,并提出了优化可行性或扩展到后生物应用的未来工作。
{"title":"Hybrid Electrospun Fibers for Rapid Delivery of Lactobacillus paragasseri K7 and Lactoferrin as Live Biotherapeutics and Postbiotics","authors":"Marjana Simonič*,&nbsp;, ,&nbsp;Bojana Bogovič Matijašić,&nbsp;, ,&nbsp;Petra Mohar Lorbeg,&nbsp;, ,&nbsp;Zdenka Peršin Fratnik,&nbsp;, and ,&nbsp;Lidija Fras Zemljič,&nbsp;","doi":"10.1021/acsomega.5c07130","DOIUrl":"https://doi.org/10.1021/acsomega.5c07130","url":null,"abstract":"<p >This study explores the development of electrospun nanofibrous materials as delivery systems for the probiotic strain <i>Lactobacillus paragasseri</i> K7 (LK7) and the bioactive glycoprotein lactoferrin (LF) with applications targeting vaginal health. Electrospinning was used to encapsulate LK7 and LF into poly(ethylene oxide) (PEO)-based nanofibers supported on polypropylene fabric. Three formulations─PEO/LF, PEO/lactobacilli (LB) (with LK7), and PEO/LF/LB─were characterized for their physicochemical properties, fiber morphology (SEM), chemical composition (FTIR, XPS), and antioxidant activity (2,2′-azino-bis(3-ethylbenz-thiazoline-6-sulfonic acid) (ABTS) assay). SEM analysis confirmed successful nanofiber formation, though LK7 remained on the fiber surface due to its size. FTIR and XPS analyses verified the incorporation of functional groups and elements associated with LF and LK7. The antioxidant assays showed that both LF and LK7 exhibited strong radical scavenging activity in formulations and it decreased slightly after electrospinning. Among the electrospun samples, the PEO/LF/LB formulation demonstrated the highest antioxidant potential. The viability and release studies revealed that 0.38–0.45% of LK7 survived during the electrospinning process and that the bacterial cells were released rapidly within 1 min of PBS exposure. Storage at 8 or 20 °C under 65% humidity reduced the viability (cfu) further, likely due to a transition to a viable but nonculturable (VBNC) state. Despite the low survival rates, the immediate release profile and antimicrobial potential of the materials support their suitability for short-term therapeutic applications such as vaginal tampons or wound dressings. This study highlights the potential of nozzle-free electrospinning for developing delivery systems for live biotherapeutics and postbiotics and suggests future work to optimize viability or expand into postbiotic applications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 4","pages":"5131–5143"},"PeriodicalIF":4.3,"publicationDate":"2026-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07130","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unlocking Synergistic Biogas Potential: Pig Manure and Khat Waste Cosubstrates 释放沼气的协同潜力:猪粪和阿拉伯废物共底物
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-23 DOI: 10.1021/acsomega.5c08963
Sewagegn Menberu Tegegne, , , Anand Babu Desamala, , , Talbachew Tadesse Nadew, , , Kedir Derbie Mekonnen*, , and , Firomsa Teshale Tolera, 

Energy scarcity is now a global issue that motivates researchers to explore other energy sources. The purpose of this study was to investigate the possible uses of pig manure (PM) and khat waste (KW) substrate blends for biogas production. The two substrates, namely, PM and KW, initially were treated separately, followed by mixing for anaerobic digestion. In this process, the contribution of mixing ratio (75:25, 50:50, 25:75), temperature (25–45 °C), and hydraulic retention times (30–50 days) on the yield of biogas volume and methane percentage was studied through a central composite design (CCD) experimental design methodology. Consequently, the highest biogas volume of 1831.2 mL and methane percentage of 61.4 wt % were observed at a mixing ratio of 50:50 (PM/KW, %), 45 °C temperature, and hydraulic retention time of 40 days. In summary, the research indicates that utilizing pig manure in combination with khat waste for the production of biogas may be a possible alternative energy source that can address existing global energy challenges.

能源短缺现在是一个全球性问题,促使研究人员探索其他能源。本研究的目的是探讨猪粪(PM)和阿拉伯茶废物(KW)底物混合物用于沼气生产的可能用途。两种底物,即PM和KW,最初分别处理,然后混合厌氧消化。在此过程中,通过中心复合设计(CCD)实验设计方法,研究了混合比(75:25、50:50、25:75)、温度(25-45℃)和水力滞留时间(30-50天)对沼气体积和甲烷率的贡献。因此,在混合比为50:50 (PM/KW, %)、温度为45°C、水力保留时间为40天的条件下,观察到最高的沼气体积为1831.2 mL,甲烷百分比为61.4 wt %。总之,该研究表明,利用猪粪与阿拉伯茶废物结合生产沼气可能是一种替代能源,可以解决现有的全球能源挑战。
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引用次数: 0
Tailored NaCl Doping of PEDOT:PSS as a Hole Transport Layer for Flexible Air-Blade-Coated Devices NaCl掺杂PEDOT:PSS作为柔性气叶涂层器件的空穴传输层
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1021/acsomega.5c09602
Davi Emanuel Silva Monteiro, , , João Paulo Araújo Souza*, , , Kaike Rosivan Maia Pacheco, , , Marcelo Lopes Pereira Junior, , , Marlus Koehler, , , Lucimara S. Roman, , , Diego Bagnis, , and , Luana Wouk*, 

Organic photovoltaic devices hold significant promise for sustainable energy generation, due to their low manufacturing cost and benefits such as lightness, semitransparency, and flexibility. This study explores the experimental and theoretical study of the effects of sodium chloride (NaCl) doping on PEDOT:PSS, with a focus on its photovoltaic properties in inverted all air blade-coated devices. By varying NaCl concentrations, we analyze key performance metrics and annealing treatment, open-circuit voltage, short-circuit current density, fill factor, and power conversion efficiency. The results indicate that lower concentrations of NaCl substantially improve these parameters, while higher concentrations can impair the efficiency of the device. Post annealing was found to improve photovoltaic performance, especially in samples with low NaCl concentrations. Advanced characterization techniques, including atomic force microscopy, Raman spectroscopy, and scanning electron microscopy, revealed that doping with NaCl improves the molecular organization of PEDOT:PSS, leading to better light transmission and energy efficiency. Theoretical results indicate that NaCl interacts with the thiophene rings of PEDOT:PSS, modifying its electronic and structural properties. These results highlight the fundamental role of doping and processing conditions in optimizing the performance of organic solar cells, providing valuable information for the development of efficient, economical, and sustainable photovoltaic technologies.

有机光伏设备由于其低制造成本和轻、半透明和灵活性等优点,在可持续能源生产方面具有重要的前景。本研究对氯化钠(NaCl)掺杂对PEDOT:PSS的影响进行了实验和理论研究,重点研究了其在倒置全空气叶片涂层器件中的光伏性能。通过改变NaCl浓度,我们分析了关键性能指标和退火处理、开路电压、短路电流密度、填充因子和功率转换效率。结果表明,较低浓度的NaCl显著提高了这些参数,而较高浓度的NaCl则会降低器件的效率。退火后发现光电性能得到改善,特别是在低NaCl浓度的样品中。原子力显微镜、拉曼光谱和扫描电镜等先进表征技术表明,NaCl的掺杂改善了PEDOT:PSS的分子结构,提高了其透光性和能量效率。理论结果表明,NaCl与PEDOT:PSS的噻吩环相互作用,改变了PEDOT:PSS的电子和结构性质。这些结果强调了掺杂和工艺条件在优化有机太阳能电池性能中的重要作用,为开发高效、经济和可持续的光伏技术提供了有价值的信息。
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引用次数: 0
Crumpled Graphene Oxide Loaded with Anticancer Agents Synthesized by a Single-Step Aerosol Method for Drug Delivery 单步气雾剂法合成抗肿瘤药物的氧化石墨烯
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1021/acsomega.5c09684
Yiming Xi, , , Shalinee Kavadiya, , , Paul Kavanaugh, , , Marco Russo, , , Daniel Bilbao, , and , Pratim Biswas*, 

New methodologies for the treatment of cancer continue to be developed, with an emphasis on improved specificity and targeted delivery to tumor cells. An innovative crumpled graphene oxide (CGO)-based drug delivery system (DDS) was fabricated via a single-step aerosol methodology to achieve reduced material toxicity and to enhance the drug-loading capacity for an anticancer drug doxorubicin (DOX). Specifically, the CGO-based systems feature reduced particle sizes and preserved surface modifiability compared with the current graphene oxide (GO)-based systems. In addition, the CGO-based drug delivery system can be loaded with the drug DOX by either surface attachment or one-step aerosol-based encapsulation. The particle size, drug-loading capacity, drug release profile, and in vivo toxicity of the synthesized DDS nanoparticles were evaluated in this study. The synthesis for the CGO DDS was a one-step aerosolized approach in a furnace aerosol reactor (FuAR). The synthesized structures were loaded with the drug to form composites, with DOX either loaded on the surface or encapsulated inside the structure. The one-step aerosol synthesis process produced CGO particles with a significantly smaller particle size (350.55 ± 91.43 nm) than GO (635.32 ± 80.41 nm), with a similar loading capacity for DOX (0.52 ± 0.01 mg/mg) compared to sheet GO (0.57 ± 0.07 mg/mg). At a pH of 7.4, the CGO loaded with DOX composite exhibited a similar asymptotic percentage of release (11.23%) over a 24 h period compared to the GO composite (13.12%). In vivo toxicity studies on mice indicated that CGO demonstrated less toxicity (60 mg/kg) in mice than sheet GO (7.5 mg/kg) in the maximum tolerated dose (MTD). Thus, the crumpled graphene oxide particles, along with those pretreated polyethylene glycol (PEG) surface modifications, can offer solutions for developing a suitable drug delivery system for cancer treatment.

治疗癌症的新方法不断发展,重点是提高特异性和靶向递送到肿瘤细胞。通过单步气溶胶方法制备了一种创新的基于皱褶氧化石墨烯(CGO)的药物递送系统(DDS),以降低材料毒性并提高抗癌药物阿霉素(DOX)的载药量。具体来说,与目前基于氧化石墨烯(GO)的系统相比,基于氧化石墨烯的系统具有减小粒径和保持表面可改性性的特点。此外,基于cgo的药物输送系统可以通过表面附着或一步气溶胶封装的方式装载药物DOX。本研究对合成的DDS纳米颗粒的粒径、载药量、药物释放谱和体内毒性进行了评价。在炉式气溶胶反应器(FuAR)中,采用一步雾化法合成了CGO DDS。将合成的结构与药物负载形成复合材料,DOX或负载在结构表面,或封装在结构内部。一步气溶胶合成工艺制备的CGO颗粒粒径(350.55±91.43 nm)明显小于氧化石墨烯(635.32±80.41 nm),其对DOX的负载能力(0.52±0.01 mg/mg)与片状氧化石墨烯(0.57±0.07 mg/mg)相似。在pH为7.4时,与氧化石墨烯复合材料相比,负载DOX复合材料的氧化石墨烯在24小时内的渐近释放率(11.23%)与氧化石墨烯复合材料(13.12%)相似。小鼠体内毒性研究表明,在最大耐受剂量(MTD)下,CGO对小鼠的毒性(60 mg/kg)低于薄片氧化石墨烯(7.5 mg/kg)。因此,皱褶的氧化石墨烯颗粒,以及那些预处理的聚乙二醇(PEG)表面修饰,可以为开发适合癌症治疗的药物输送系统提供解决方案。
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引用次数: 0
An Atomistic Investigation of Cobalt’s Nanoindentation Response with An Angular Dependent Potential 具有角相关电位的钴纳米压痕响应的原子研究
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1021/acsomega.5c11093
Douglas S. Oliveira*, , , Danilo P. Kuritza, , , José E. Padilha, , and , Mônica A. Cotta, 

Cobalt and its alloys are essential in many advanced technologies and understanding their mechanical properties at the nanoscale is crucial for designing next-generation materials. In this work, an angular-dependent potential for cobalt was developed by fitting to a reference data set of atomic forces, energies, and stress tensors derived from first-principles density functional theory calculations. The potential’s performance was systematically evaluated against experimental data and two established classical potentials─an embedded-atom method potential and a modified embedded-atom method potential─across a range of structural, mechanical, thermal, and defect properties for both HCP and FCC phases, as well as the liquid state. The ADP model demonstrates a favorable balance between accuracy and computational cost, exhibiting a mean absolute percentage error of 6.3% for mechanical and elastic properties. Large-scale molecular dynamics simulations of nanoindentation on the (0001) basal plane of HCP cobalt were performed to investigate the atomistic mechanisms of plastic deformation. The simulations reveal that plasticity initiates with the nucleation of <a>-type dislocations on basal planes, followed by the activation of pyramidal <c+a> slip and a localized, reversible HCP-to-FCC phase transformation under high pressure. The critical shear stress for dislocation nucleation was found to decrease with increasing indenter radius, converging to a value of (13.7 ± 0.6) GPa.

钴及其合金在许多先进技术中都是必不可少的,了解它们在纳米尺度上的机械性能对于设计下一代材料至关重要。在这项工作中,通过拟合从第一性原理密度泛函理论计算得出的原子力、能量和应力张量的参考数据集,开发了钴的角相关势。根据实验数据和两个已建立的经典势(嵌入原子法势和改进的嵌入原子法势),系统地评估了该势的性能,包括HCP和FCC相以及液态的一系列结构、机械、热学和缺陷特性。ADP模型在精度和计算成本之间取得了良好的平衡,力学和弹性性能的平均绝对百分比误差为6.3%。对HCP钴(0001)基面上的纳米压痕进行了大规模分子动力学模拟,以研究塑性变形的原子机制。模拟结果表明,塑性始于基面上<;a>;型位错的形核,随后是锥体<;c+ & a>;滑移的激活和高压下局部可逆的hcp - fcc相变。位错成核的临界剪应力随压头半径的增大而减小,趋近于(13.7±0.6)GPa。
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引用次数: 0
Modeling Gas–Brine Surface Tension Using Data-Driven Techniques for Underground Hydrogen Storage: A Focus on Depleted Gas Reservoirs 利用数据驱动技术模拟地下储氢的气-盐水表面张力:以枯竭气藏为重点
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1021/acsomega.5c10951
Mohammed Sofian, , , Abdulazeez Abdulraheem, , , Talal Al Shafloot*, , , Salaheldin Elkatatny, , and , Naif J. Alqahtani, 

Hydrogen (H2) is gaining momentum as a clean energy carrier, yet large-scale storage remains a major challenge. Storing hydrogen in depleted gas reservoirs is a promising option, leveraging existing infrastructure and proven containment reliability. A key factor influencing storage efficiency is the surface tension (ST) at the gas–brine interface, which controls capillary trapping and fluid flow. However, direct ST measurements are costly and time-consuming, motivating the use of predictive tools. This study applies machine learning (ML) algorithms to model ST between hydrogen–methane mixtures and brine under reservoir conditions. A data set of 1050 experimental measurements was used to train and test several ML algorithms. The models include an Adaptive Neuro-Fuzzy Inference System (ANFIS) and artificial neural networks (ANNs) optimized via Bayesian regularization. Model performance was evaluated using the coefficient of determination (R2), mean squared error (MSE), and mean absolute percentage error (MAPE). Model-agnostic methods such as partial-dependence plots and permutation feature importance were used for interpretation. All models achieved strong predictive performance (R2 > 0.96), significantly better than the ST estimated by empirical correlations. The cascade-forward backpropagation neural network (CFBN) showed the highest training accuracy (R2 = 0.9919, MSE = 0.001, MAPE = 0.334), while the feedforward neural network (FNN) performed best in testing (R2 = 0.9849, MSE = 0.0019, MAPE = 0.286). ANFIS yielded the lowest MAPE in both training (0.0186) and testing (0.0200). Density difference was identified as the most influential feature. These results confirm that ML models can efficiently and accurately predict ST in underground hydrogen storage systems, reducing experimental demands and accelerating site evaluation.

氢(H2)作为一种清洁能源载体正在获得动力,但大规模储存仍然是一个主要挑战。在枯竭的气藏中储存氢气是一个很有前途的选择,可以利用现有的基础设施和经过验证的密封可靠性。影响储层效率的一个关键因素是气-盐水界面的表面张力(ST),它控制着毛细管捕获和流体流动。然而,直接测量温度既昂贵又耗时,因此需要使用预测工具。该研究应用机器学习(ML)算法来模拟储层条件下氢-甲烷混合物和盐水之间的ST。使用1050个实验测量数据集来训练和测试几种ML算法。该模型包括自适应神经模糊推理系统(ANFIS)和通过贝叶斯正则化优化的人工神经网络(ann)。采用决定系数(R2)、均方误差(MSE)和平均绝对百分比误差(MAPE)对模型性能进行评价。模型不可知的方法,如部分依赖图和排列特征的重要性,用于解释。所有模型均获得了较强的预测性能(R2 > 0.96),显著优于经验相关性估计的ST。级联前向反向传播神经网络(CFBN)的训练准确率最高(R2 = 0.9919, MSE = 0.001, MAPE = 0.334),而前馈神经网络(FNN)的训练准确率最高(R2 = 0.9849, MSE = 0.0019, MAPE = 0.286)。ANFIS在训练(0.0186)和测试(0.0200)中均产生最低的MAPE。密度差被认为是影响最大的特征。这些结果证实了ML模型可以有效准确地预测地下储氢系统的ST,减少了实验需求,加快了现场评估。
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引用次数: 0
Intelligent Coal–Gangue Sorting Method Based on CCD and DE-XRT Image Fusion 基于CCD和DE-XRT图像融合的煤矸石智能分选方法
IF 4.3 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1021/acsomega.5c12454
Ying Jia*, , , Baoshan Li*, , , Yongxing Du, , , Desheng Zhao, , , Xu Liu, , and , Yu Li, 

In response to the issues of missed detection, false detection, and low accuracy often encountered in single-modal ore sorting under complex environments, this paper proposes an intelligent coal–gangue sorting method based on the fusion of industrial CCD (Charge Coupled Device) images and DE-XRT (Dual Energy X-ray Transmission) images. First, a data acquisition device was set up in the laboratory to collect CCD and DE-XRT images of coal and gangue. Adaptive weighted fusion was applied to preprocess the high- and low-energy X-ray images. Subsequently, we constructed a dual-branch backbone network capable of simultaneously processing CCD and XRT images. To achieve a balance between efficiency and performance, this network is built upon a lightweight MobileNetV4 architecture, where the width multiplier is adjusted to significantly reduce the parameters and computational complexity. Furthermore, the SimAM attention mechanism is incorporated to enhance feature representation and improve recognition accuracy. The proposed method effectively combines the advantages of CCD images (providing clear surface features) and XRT images (enabling internal component identification) and achieves real-time accurate ore sorting. Experimental results demonstrate that the image fusion approach maintains excellent performance while significantly reducing model complexity: compared to the single-modal CCD and XRT models, our fusion model reduces FLOPs by 64.9%, decreases parameters by 61.7%, and improves recognition accuracy by 7.6% and 28.3%, respectively. Finally, the model achieved 100% recognition accuracy, with no missed or false detections.

针对复杂环境下单模态选矿常出现的漏检、误检、精度低等问题,本文提出了一种基于工业CCD (Charge Coupled Device)图像与DE-XRT (Dual Energy X-ray Transmission)图像融合的煤矸石智能选矿方法。首先,在实验室设置数据采集设备,采集煤和矸石的CCD和DE-XRT图像。采用自适应加权融合技术对高低能x射线图像进行预处理。随后,我们构建了一个能够同时处理CCD和XRT图像的双分支骨干网。为了实现效率和性能之间的平衡,该网络建立在轻量级的MobileNetV4架构之上,其中调整了宽度乘法器,以显着降低参数和计算复杂性。在此基础上,引入了SimAM注意机制,增强了特征表征,提高了识别精度。该方法有效地结合了CCD图像(提供清晰的表面特征)和XRT图像(能够识别内部成分)的优点,实现了实时准确的矿石分选。实验结果表明,图像融合方法在保持良好性能的同时显著降低了模型复杂度:与单模态CCD和XRT模型相比,融合模型的FLOPs降低了64.9%,参数降低了61.7%,识别精度分别提高了7.6%和28.3%。最终,该模型实现了100%的识别准确率,没有漏检或误检。
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引用次数: 0
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