Chemical Physics Impact最新文献_第8页

Parametric study and optimisation of supercritical extraction of Chlorella Vulgaris microalgae using Response surface methodology 响应面法对小球藻超临界提取工艺的参数研究及优化

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-05 DOI: 10.1016/j.chphi.2025.100923

Milap G. Nayak , Reena D. Gamit

Microalgae Chlorella vulgaris is one of the potential feedstocks for fuel generation due to its high lipid content, rapid growth, easier cultivation and adaptability to the environment. In this work, Chlorella vulgaris microalgae were selected as the feedstock for the extraction of oil using supercritical CO_2. The effects of temperature, pressure, and extraction time on oil yield were investigated in parametric research. Extracted oil yield over time was further analyzed by the full Sovová mass transfer model, describing both the constant extraction rate (CER) and falling extraction rate (FER) periods effectively. Sovová model with high R² and low residual error showed a close agreement between predicted and observed values of oil extraction yield. Process parameters were fine-tuned using Central Composite Design (CCD) and Response Surface Methodology (RSM). High R² and R²_adj values confirmed the effectiveness of a quadratic model in describing the effects of both single and interaction variables. Analysis of variance (ANOVA) study revealed that temperature, the interactive effect between temperature and time, and pressure and time have a significant effect on extraction yield due to their lower p-value. ANOVA validated the accuracy of the model due to its lower coefficient of variation. A close agreement in predicted yield of 42.85 wt% and an actual yield of 41.94 wt% was observed at optimized conditions of 32.6 °C, 25.4 MPa, and 130.2 min. Other fatty acids, including 23.73 % linoleic acid and 55.8 % oleic acid, were detected by HPLC analysis. The oil is found to be suitable for the production of biodiesel due to its high iodine and saponification values, along with low acid values. Chlorella vulgaris has the potential to be a feasible and scalable feedstock for renewable energy applications. Also, extraction involving SCCO₂ and its optimisation involving the RSM method showed an effective and statistically sound method for algal oil extraction.

普通小球藻具有脂质含量高、生长快、易于栽培和对环境适应性强等优点，是潜在的燃料生产原料之一。以普通小球藻为原料，进行超临界CO2萃取油的实验研究。在参数化研究中考察了温度、压力和萃取时间对油收率的影响。通过完整的sovov传质模型进一步分析了采出油随时间的变化，有效地描述了恒定萃取速率（CER）和下降萃取速率（FER）周期。具有高R2和低残差的sovov模型表明，采油产量预测值与实测值吻合较好。采用中心复合设计（CCD）和响应面法（RSM）对工艺参数进行了微调。高R2和R2adj值证实了二次模型在描述单一变量和相互作用变量的影响方面的有效性。方差分析表明，温度、温度与时间的交互作用、压力与时间的p值较低，对提取率有显著影响。方差分析由于其较低的变异系数验证了模型的准确性。在32.6°C、25.4 MPa、130.2 min的优化条件下，预测产率为42.85 wt%，实际产率为41.94 wt%，结果吻合较好。HPLC分析还检测到其他脂肪酸，包括23.73%亚油酸和55.8%油酸。由于其高碘和皂化值以及低酸值，发现该油适合生产生物柴油。普通小球藻有潜力成为可再生能源应用的可行和可扩展的原料。此外，SCCO2提取及其RSM方法的优化显示了一种有效且统计上合理的藻油提取方法。

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引用次数: 0

Polar protic and aprotic solvents induced nonlinear optical and optical limiting properties of Xanthene dye: A DFT Study 极性质子和非质子溶剂诱导的杂蒽染料非线性光学和光学限制性质的DFT研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-05 DOI: 10.1016/j.chphi.2025.100927

Natarajan Arumugam , Abdulrahman I. Almansour , Rohith Ramasamy , Rajadurai Vijay Solomon , A.G. Bharathi Dileepan , Madhappan Santhamoorthy , S. Jeyaram

Rose Bengal (RB), a xanthene dye, exhibits exceptional nonlinear optical (NLO) properties in both polar protic and aprotic solvents, including ethanol, methanol, 1-propanol, and acetone. The results indicate that the RB dye displayed both saturable and reverse saturable absorption characteristics due to negative and positive absorption, respectively. The third-order NLO susceptibility (χ³) of the RB dye is found to be the order of 10⁻⁶ esu. Additionally, the dye shows a notable thermo-optic coefficient of 10⁻⁵ K⁻¹ across various solvents. The RB dye exhibited an exceptionally low optical limiting threshold of 1.98 × 10² W/cm² in acetone when employed energy-spread optical limiters. We performed a multilinear regression analysis to investigate the solute-solvent interactions, revealing that the polarizability of the solvents significantly influenced the NLO properties, followed by other spectral features of the solvent. The NLO properties of RB dye were further explored using Density Functional Theory (DFT) calculations at the B3LYP/lanl2dz level of theory. Key NLO parameters, including linear polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ), were evaluated in various solvent environments. The computational results highlight a clear solvent effect on the enhancement of NLO responses. These theoretical predictions are supported by experimental observations, confirming the solvent-dependent modulation of the dye’s NLO behavior.

Rose Bengal （RB）是一种杂蒽染料，在极性质子和非质子溶剂（包括乙醇、甲醇、1-丙醇和丙酮）中均表现出优异的非线性光学（NLO）性能。结果表明，RB染料表现出饱和吸收和反饱和吸收特性，分别为负吸收和正吸收。发现RB染料的三级NLO敏感性（χ3）为10⁻26 esu。此外，染料在各种溶剂中表现出10 - 5 K -⁻¹的热光学系数。当采用能量扩散光限制器时，RB染料在丙酮中表现出非常低的光限制阈值，为1.98 × 10²W/cm²。我们进行了多元线性回归分析来研究溶质-溶剂的相互作用，发现溶剂的极化率显著影响NLO的性质，其次是溶剂的其他光谱特征。利用密度泛函理论（DFT）在B3LYP/lanl2dz理论水平上进一步探讨了RB染料的NLO性能。主要NLO参数包括线性极化率（α）、一阶超极化率（β）和二阶超极化率（γ），在不同溶剂环境下进行了评价。计算结果表明溶剂对NLO反应有明显的增强作用。这些理论预测得到了实验观察的支持，证实了染料NLO行为的溶剂依赖性调制。

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引用次数: 0

Ultrasonic-driven synthesis of Cu-chlorophyllin-stabilized silver nanoparticles for high-efficiency antimicrobial surgical suture coatings 超声驱动合成cu -叶绿素稳定纳米银用于高效抗菌外科缝合涂层

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-02 DOI: 10.1016/j.chphi.2025.100925

Saran Sombutjiraporn , Arjnarong Mathaweesansurn , Rathawat Daengngern , Ekarat Detsri

A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag⁰_NPs-Chl_Cu) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (Chl_Cu) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag⁰-NPs_CHL was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the Chl_Cu complex. Four pyrrole rings coordinate with Ag⁰_NPs through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag⁰-NPs_CHL. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag⁰_NPs. Ag⁰_NPs-Chl_Cu demonstrated a zeta potential of (-) 35.57±3.54 mV with a spherical shape and an average size of 6.72±1.72 nm, resulting in a stable colloidal dispersion with a monodispersed index. The synthesized Ag⁰-NPs_CHL nanocomposites were subsequently deposited onto polyamide surgical sutures via an electrostatic Layer-by-Layer (LbL) self-assembly technique. The coated sutures exhibited >99.9 % antibacterial efficiency against E. coli (ATCC25922), S. aureus (ATCC25923), and A. baumanii (ATCC19606). While nanoparticle accumulation was observed in human primary epidermal keratinocyte (HEKa) cells, no cytotoxic effects were detected in the epidermis. This study highlights the effectiveness of Chl_Cu as a dual stabilizing and coordinating agent for Ag⁰_NPs, offering a promising approach for developing antimicrobial surgical materials.

首次采用超声驱动化学还原法制备了一种新型的cu -叶绿素稳定银纳米粒子（Ag0NPs-ChlCu）。在这种方法中，叶绿素铜（ChlCu）作为稳定配体，而硼氢化钠作为化学还原剂。阐明了Ag0-NPsCHL的形成机制，揭示了超声照射有利于Ag (I)的原位还原并随后结合到ChlCu配合物中。4个吡咯环通过4个氮原子与Ag0NPs配位，作为Ag0-NPsCHL锚定的吸附位点。通过XPS表征发现Ag0NPs的FCC结构上存在涉及吡咯单元的Ag-N键。Ag0NPs-ChlCu的zeta电位为（-）35.57±3.54 mV，呈球形，平均粒径为6.72±1.72 nm，具有稳定的单分散指数。合成的Ag0-NPsCHL纳米复合材料随后通过静电逐层自组装技术沉积在聚酰胺手术缝合线上。包被缝线对大肠杆菌（ATCC25922）、金黄色葡萄球菌（ATCC25923）和鲍曼不动杆菌（ATCC19606）的抗菌效率为99.9%。虽然纳米颗粒在人原发性表皮角质形成细胞（HEKa）细胞中观察到积累，但在表皮中未检测到细胞毒性作用。这项研究强调了ChlCu作为Ag⁰NPs的双重稳定和协调剂的有效性，为开发抗菌外科材料提供了一种有前途的方法。

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引用次数: 0

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters C2×2和C2×4 （X=H， F）分子在ni修饰的Mg4O4纳米簇上吸附的DFT研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-30 DOI: 10.1016/j.chphi.2025.100924

Shahin Abasaltian , Reza Ghiasi , Sahar Baniyaghoob

In this research, adsorptions of C₂×₂ and C₂×₄ (X = H, F) molecules on the Mg₄O₄ cluster and Ni-decorated Mg₄O₄ nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified. Structural parameters and polarity changes in the studied systems were explored. Molecular orbital analysis of the Mg₄O₄…C₂×₂, Mg₄O₄… C₂×₄, (X = H, F) and corresponding Ni-decorated molecules was provided. Charge decomposition analysis (CDA) was used to illustration charge transfer between two fragments. Characterizations of NiC bonds were studied by Quantum theory of atoms in molecules (QTAIM) analysis. Also, interactions between cluster with C₂×₂ and C₂×₄ molecules were explored with interacting quantum atoms (IQA) approach. Noncovalent interaction (NCI) analysis provided useful information about interactions between fragments.

本研究在LC-ωPBE/ 6-311G （d,p）理论水平上考察了C2×2和C2×4 （X = H， F）分子在Mg4O4簇和ni修饰的Mg4O4纳米簇上的吸附。举例说明了吸附过程的能量方面。研究了所研究体系的结构参数和极性变化。对Mg4O4…C2×2， Mg4O4…C2×4, （X = H， F）及相应的ni修饰分子进行了分子轨道分析。电荷分解分析（CDA）用于说明两个碎片之间的电荷转移。利用分子中原子量子理论（QTAIM）分析研究了NiC键的表征。此外，利用相互作用量子原子（IQA）方法研究了簇与C2×2和C2×4分子之间的相互作用。非共价相互作用（NCI）分析提供了片段间相互作用的有用信息。

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引用次数: 0

Large π-π interconnected guanidine based high-energy compounds and their trigger bonds 大π-π互联胍基高能化合物及其触发键

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-29 DOI: 10.1016/j.chphi.2025.100918

Luehao Shen , Zhipeng Li , Xiao Li , Xinping Long , Bisheng Tan

TNB, triazole, tetrazole, furoxan, guanidine, etc. are the basic building blocks for building high-energy compounds. Compounds with different structures and properties can be obtained by combining them in different ways (through atomic or group bridging, spiking, fusing, etc.). How to measure the effectiveness of their connection is what we must consider when designing high-energy compounds. Guanidine is Y-aromatic, and it is connected with other single or several aromatic rings to form large π-π interconnected compounds. The large π-π separation energy can measure the additional stabilization energy of large π-π interconnected structures due to electron delocalization, which is a new index of aromatic extension or aromaticity of compounds. It is also a major index of molecular deformability of high-energy compounds proposed by us (such as resonance energy, strain energy, large π-π separation energy, molecular polarizability, etc.), how these molecular deformability indicators affect the energy and stability of explosive molecules is a question that needs to be answered. In this paper, the large π-π separation energies of large π-π interconnected guanidine derivatives are calculated by the density functional method and the design of isodesmic reactions. The influence of molecular deformability on trigger bonds is revealed, and the understanding of the nature of trigger bonds is improved.

TNB、三唑、四唑、呋喃嘧啶、胍等是构建高能化合物的基本构件。不同结构和性质的化合物可以通过不同的方式组合得到（通过原子或基团桥接、尖峰、熔合等）。如何测量它们之间连接的有效性是我们在设计高能化合物时必须考虑的问题。胍是y型芳香化合物，它与其他单个或几个芳香环连接形成大的π-π互连化合物。大π-π分离能可以测量大π-π互连结构由于电子离域而产生的额外稳定能，是表征化合物芳香延伸或芳香性的新指标。也是我们提出的高能化合物分子可变形性的主要指标（如共振能、应变能、大π-π分离能、分子极化率等），这些分子可变形性指标如何影响炸药分子的能量和稳定性是一个需要解答的问题。本文采用密度泛函方法和等径反应设计计算了大π-π互连胍衍生物的大π-π分离能。揭示了分子可变形性对触发键的影响，提高了对触发键性质的认识。

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引用次数: 0

Bactericidal and antivirulence potential of sulphate-functionalized nanocellulose extracted from Nelumbo nucifera Gaertn 莲子硫酸盐功能化纳米纤维素的杀菌和抗毒潜力

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-28 DOI: 10.1016/j.chphi.2025.100921

Monica K.J. Nidhi , Nagaraja H , Hanumantagouda Basavanagoudra , Kotresh M Goudar , B. Uma Reddy

The World Health Organization (WHO) has issued a stark warning that the world is “running out of antibiotics,” amplifying concerns about the escalating threat of antibiotic resistance. The growing prevalence of antibiotic-resistant (AR) bacteria has severely undermined the effectiveness of current treatments for infectious diseases. This issue is particularly critical in managing diabetic foot infections (DFIs), a leading cause of non-traumatic lower limb amputations, with pathogens such as Staphylococcus aureus and Pseudomonas aeruginosa playing a dominant role in severe infections, often accompanied by Enterococcus faecalis and Escherichia coli. In response to this urgent healthcare challenge, the present study evaluates the antimicrobial and antivirulence properties of sulphate-functionalized nanocellulose (S-NC), synthesized from Nelumbo nucifera Gaertn.

The S-NC exhibited potent antibacterial activity against key DFI-associated pathogens, primarily through the disruption of biofilm formation. Moreover, it effectively inhibited quorum sensing-regulated virulence factors, reducing pyocyanin (68.58 %) and pyoverdine (70.33 %) production in P. aeruginosa, and staphyloxanthin (67.90 %) in S. aureus. Structural characterization confirmed favorable physicochemical properties: X-ray diffraction (XRD) revealed high crystallinity (74.83 %), field emission scanning electron microscopy (FE-SEM) showed a helical fibrous morphology with minimal agglomeration, transmission electron microscopy (TEM) indicated an aspect ratio of 6.53, and UV–Visible spectroscopy determined a band gap energy of 4.25 eV.

Furthermore, S-NC demonstrated excellent hemocompatibility and notable antioxidant potential, with a radical scavenging activity of 82.45 %. These findings suggest that Nelumbo nucifera-derived S-NC holds promise as a multifunctional therapeutic agent for combating antibiotic resistance and improving infection outcomes in biomedical applications.

世界卫生组织（WHO）发出严厉警告，称世界正在“耗尽抗生素”，这加剧了人们对抗生素耐药性威胁不断升级的担忧。抗生素耐药（AR）细菌的日益流行严重破坏了目前治疗传染病的有效性。糖尿病足感染是导致非创伤性下肢截肢的主要原因之一，其病原菌如金黄色葡萄球菌和铜绿假单胞菌在严重感染中起主导作用，通常伴有粪肠球菌和大肠杆菌。为了应对这一紧迫的医疗挑战，本研究评估了从莲叶中合成的硫酸盐功能化纳米纤维素（S-NC）的抗菌和抗毒性能。S-NC主要通过破坏生物膜的形成，对关键的dfi相关病原体表现出强大的抗菌活性。此外，它还能有效抑制群体感应调节的毒力因子，降低铜绿假单胞菌中pyocyanin（68.58%）和pyoverdine（70.33%）的产量，以及金黄色葡萄球菌中葡萄黄质（67.90%）的产量。结构表征证实了良好的物理化学性质：x射线衍射（XRD）显示出高结晶度（74.83%），场发射扫描电子显微镜（FE-SEM）显示出螺旋纤维形态，团聚最小，透射电子显微镜（TEM）显示长宽比为6.53，紫外可见光谱测定带隙能量为4.25 eV。此外，S-NC具有良好的血液相容性和显著的抗氧化潜力，自由基清除活性为82.45%。这些发现表明，莲蓬衍生的S-NC有望作为一种多功能治疗药物，在生物医学应用中对抗抗生素耐药性和改善感染结果。

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引用次数: 0

Mechanistic insights into dye adsorption on chitosan-functionalized bentonite: synergizing experiments and computational study 壳聚糖功能化膨润土对染料吸附的机理：协同实验和计算研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-26 DOI: 10.1016/j.chphi.2025.100919

Rachid Et-tanteny , Ibrahim Allaoui , Rachid Haloui , Souad Elkhattabi , Khalid Draoui , Karim El Khadiri

Natural Moroccan bentonite (Bnt) exhibited a high adsorption capacity for crystal violet (CV, a cationic dye), reaching 157.37 mg/g. Conversely, its affinity for methyl orange (MO, an anionic dye) was limited (20.14 mg/g). However, the synthesized bentonite-chitosan composite (Bnt-Cs) features protonated amine groups, which enhance electrostatic and hydrogen-bond interactions, increasing the adsorption of MO dye by 76.65%. The kinetic data revealed that MO adsorption followed the pseudo-first-order (PFO) model, whereas CV adsorption was better described by the pseudo-second-order (PSO) model. These two models are governed by distinct diffusion mechanisms. Moreover, the adsorption isotherms for both dyes aligned well with the Freundlich model. Additionally, the Density Functional Theory (DFT) calculations indicated that CV’s narrower HOMO–LUMO gap and higher molecular softness were consistent with its enhanced reactivity and stronger interaction with the adsorbent. Furthermore, the molecular dynamics (MD) simulations confirmed the spontaneous, physically driven nature of the adsorption process. The close agreement between computational predictions and experimental data provides robust validation for the proposed adsorption mechanisms, offering clear mechanistic insights into dye adsorption processes.

天然摩洛哥膨润土（Bnt）对结晶紫（阳离子染料CV）具有较高的吸附量，吸附量可达157.37 mg/g。相反，其对甲基橙（MO，阴离子染料）的亲和力有限（20.14 mg/g）。然而，合成的膨润土-壳聚糖复合材料（Bnt-Cs）具有质子化胺基团，增强了静电和氢键相互作用，使MO染料的吸附性提高了76.65%。动力学数据表明，MO吸附符合准一阶（PFO）模型，而CV吸附符合准二阶（PSO）模型。这两种模型由不同的扩散机制控制。此外，两种染料的吸附等温线与Freundlich模型一致。此外，密度泛函理论（DFT）计算表明，CV具有更窄的HOMO-LUMO间隙和更高的分子柔软度，这与其增强的反应性和与吸附剂的更强相互作用是一致的。此外，分子动力学（MD）模拟证实了吸附过程的自发、物理驱动性质。计算预测和实验数据之间的密切一致为提出的吸附机制提供了强有力的验证，为染料吸附过程提供了清晰的机理见解。

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引用次数: 0

The temporal evolution of UFPs, HCHO, HONO and changes in atmospheric composition in the southeast of UK 英国东南部ufp、HCHO、HONO的时间演变及大气成分变化

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-17 DOI: 10.1016/j.chphi.2025.100916

Balendra V.S. Chauhan , Maureen J. Berg , Ajit Sharma , Kirsty L. Smallbone , Kevin P. Wyche

This study investigates the temporal evolution of ultrafine particles (UFPs, Dp < 100 nm), sub-micron particles (100 < Dp < 800 nm), and reactive gases including formaldehyde (HCHO) and nitrous acid (HONO) in southeast UK urban air. Data were collected at the Brighton Atmospheric Observatory (BAO) from July 2015 to June 2023 using high-resolution instrumentation, including scanning mobility particle sizers and condensation particle counters, alongside gas analysers and meteorological sensors. UFP number concentrations displayed distinct seasonal and diurnal patterns, with smaller particles (20–70 nm) influenced by local emissions and larger ones (70–800 nm) showing evidence of regional transport. Strong correlations (e.g., R² = 0.79 between N30_50 and N50_70) indicate sequential growth likely driven by coagulation and shared sources. HCHO peaked around midday during summer due to enhanced photochemistry, while HONO levels were higher in colder months, likely due to reduced dispersion and surface-mediated formation. Polar plot analysis revealed direction-specific pollutant enhancements, with elevated levels of NO₂, SO₂, HCHO, and HONO associated with distinct wind sectors, suggesting both local and transported source contributions. These patterns underscore the interplay between emissions, atmospheric processing, and meteorological factors. Hence, the study provides new insights into UFP behaviour and secondary pollutant dynamics in an urban coastal setting. The findings highlight the need for seasonally adaptive air quality strategies and contribute valuable evidence to support public health and regulatory decision-making.

本研究探讨了超细粒子(ufp, Dp <；100 nm)，亚微米粒子(100 <；Dp & lt;800 nm)，以及英国东南部城市空气中的甲醛（HCHO）和亚硝酸（HONO）等反应性气体。数据于2015年7月至2023年6月在布莱顿大气观测站（BAO）收集，使用高分辨率仪器，包括扫描迁移率粒径仪和冷凝粒子计数器，以及气体分析仪和气象传感器。UFP数浓度表现出明显的季节和日模式，较小的颗粒（20-70 nm）受局部排放的影响，而较大的颗粒（70-800 nm）则显示出区域运输的证据。强相关性（例如，N30_50和N50_70之间的R²= 0.79）表明序列增长可能是由凝聚和共享源驱动的。由于光化学增强，HCHO在夏季中午左右达到峰值，而HONO水平在较冷的月份较高，可能是由于分散和表面介导的形成减少。极坐标图分析显示了特定方向的污染物增强，NO₂、SO₂、HCHO和HONO水平的升高与不同的风部门有关，表明本地和运输源都有贡献。这些模式强调了排放、大气处理和气象因素之间的相互作用。因此，该研究为城市沿海环境中的UFP行为和二次污染物动态提供了新的见解。研究结果强调了季节性适应空气质量战略的必要性，并为支持公共卫生和监管决策提供了宝贵的证据。

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引用次数: 0

Cellular interactions of colloidal nanosilver and role of alginate capping in prevention of soluble Ag+ leaching 胶体纳米银的细胞相互作用和海藻酸盐封盖在防止可溶性银离子浸出中的作用

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-17 DOI: 10.1016/j.chphi.2025.100915

Harshavardhaan Movva , Aparajita Karmakar , Senthil Kumar Hariom , Rajapriya S , Md․Gulzar ull Hasan , Raunak Kumar Das , Everette Jacob Remington Nelson , Priyanka Srivastava

Biological effects including antimicrobial potencies of nanosilver are well known. Nanosilver particularly, small silver particles having a biopolymer as capping agent have been suggested to be more compatible to cells and biological system. Hypothesis says that a biopolymer, being large in size, could prevent the leaching of Ag⁺ ions, which are the primary cause of AgNPs toxicity. In order to corroborate this, we synthesized colloidal silver solution which was both reduced and capped by alginate solution and Ag⁺ ion release kinetics was performed. Overall, it was noted that mechanical agitation aids in the process of ion release which was maximum within first 30 min. (1.8 ± 1 ppm) whereas, only 0.19 ± 0.6 ppm release was observed in non-shaking conditions, in the same duration. After 30 min, the ion release was negligible, irrespective of agitation. Interestingly, the maximum amount of Ag⁺ ion released was only 5.6 % of total. Further, the colloidal silver was examined for antioxidant activity which was surprisingly higher than the standard ascorbic acid solution. Activity of two key digestive enzymes pepsin and α-amylase was assessed in presence of silver particles in SIF and SSF, respectively. Pepsin was unaffected but α-amylase showed reduced activity with increasing particle concentration (p < 0.05). Next, we examined the biological effects of alginate-capped nanosilver on six bacterial strains that predominantly populate wound sites and a panel of mammalian cells. Response of microbes was both dose- and time-dependent. Among tested, P. mirabilis and K. pneumoniae were able to revive themselves after 24 h. On the other hand, IC₅₀ of the nanosilver on HADSCs, A-431, HaCaT, HEK-293, HeLa, and THP-1 was as low as 13.22, 5.96, 6.289, 12.74, 6.0, 5.6 ppm, respectively. Lastly, through intravenous administration of particles in female BalB/ mice and image analysis, we were able to get an overview of particle safety on mouse organs.

纳米银的生物效应包括抗菌能力是众所周知的。纳米银，特别是具有生物聚合物作为封盖剂的小银颗粒，被认为与细胞和生物系统更相容。假说认为，大尺寸的生物聚合物可以防止银+离子的浸出，而银+离子是银nps毒性的主要原因。为了证实这一点，我们合成了海藻酸盐溶液还原和封盖的胶体银溶液，并进行了银离子释放动力学研究。总的来说，机械搅拌有助于离子释放过程，在前30分钟内离子释放量最大（1.8±1 ppm），而在非摇动条件下，在相同的持续时间内，离子释放量仅为0.19±0.6 ppm。30分钟后，离子释放可以忽略不计，与搅拌无关。有趣的是，Ag+离子的最大释放量仅为总释放量的5.6%。此外，胶体银被检测抗氧化活性，其惊人的高于标准抗坏血酸溶液。测定了银颗粒存在时SIF和SSF中两种关键消化酶胃蛋白酶和α-淀粉酶的活性。胃蛋白酶未受影响，但α-淀粉酶的活性随着颗粒浓度的增加而降低(p <；0.05)。接下来，我们研究了海藻酸盐覆盖的纳米银对六种主要分布在伤口部位和一组哺乳动物细胞上的细菌菌株的生物学效应。微生物的反应是剂量和时间依赖的。而纳米银对hscs、A-431、HaCaT、HEK-293、HeLa和THP-1的IC50分别为13.22、5.96、6.289、12.74、6.0、5.6 ppm。最后，通过对雌性BalB/小鼠静脉注射颗粒和图像分析，我们能够对颗粒对小鼠器官的安全性进行概述。

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引用次数: 0

A study of electrochemical properties of Fe doped spinel copper cobaltite CuCo2O4 for supercapacitor application 铁掺杂尖晶石铜钴酸盐CuCo2O4超级电容器电化学性能研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-16 DOI: 10.1016/j.chphi.2025.100907

R. Amirthavalli, A. Nishara Begum, M. Parthibavarman, Vibee Mithran K S

The pursuit of higher energy and power densities in nanomaterials and micromaterials has been the primary cause of the current explosion in supercapacitor research. In this study, spinel pure copper cobaltite CuCo₂O₄ (CC0) and Fe doped CuCo₂O₄ electrodes at different mole concentrations (FCC1–0.05 M, FCC2–0.1 M, FCC3–0.15 M, and FCC4–0.2 M) of metal mole complexes are made utilizing the sol-gel procedure using solvents such as citric acid and water. Using Fourier Transform Infrared (FTIR), X-ray diffraction (XRD), Scanning Electron Microscope (SEM), HRTEM, and XPS, the resulting sample is systematically examined to analyze its functional group, crystallite size, shape, and chemical composition. All electrodes are Electric Double Layer Capacitors (EDLCs), according to the Cyclic Voltammetry (CV) test. The Galvanostatic Charge – Discharge (GCD) analysis confirmed that the pure CuCo₂O₄ (CC0) electrode has a specific capacitance of 80.61F/g at the same current density, while the Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode has the highest specific capacitance, reaching 163.20F/g at a current density of 1 A/g. Following that, a two-electrode configuration is constructed, such as a Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode and an activated carbon (AC) electrode. With a specific capacity of 11.62 F/g at a current density of 1 A/g, an energy density of 2.32 Whkg^-1, and an impressive power density of 149.99 Wkg^-1, the ASC device exhibits outstanding characteristics. The device has a high total capacitive retention value of 99.84 % after 2000 cycles, and supercapacitor devices in particular show remarkable cycle stability. These findings demonstrate that the Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode has superior electrochemical performance, making it a promising electrode material for supercapacitor applications compared to pure CuCo₂O₄ (CC0).

在纳米材料和微材料中追求更高的能量和功率密度是当前超级电容器研究爆炸式发展的主要原因。本研究采用溶胶-凝胶法制备了尖晶石纯铜钴酸盐CuCo2O4 （CC0）和Fe掺杂不同摩尔浓度（FCC1-0.05 M、FCC2-0.1 M、FCC3-0.15 M和FCC4-0.2 M）金属摩尔配合物电极，溶剂为柠檬酸和水。利用傅里叶变换红外（FTIR）、x射线衍射（XRD）、扫描电镜（SEM）、HRTEM和XPS对所得样品进行了系统的检测，分析了其官能团、晶体大小、形状和化学成分。根据循环伏安法（CV）测试，所有电极都是双层电电容器（edlc）。恒流充放电（GCD）分析证实，在相同电流密度下，纯CuCo2O4 （CC0）电极的比电容为80.61F/g，而掺铁0.2 M的CuCo2O4 （FCC4）电极的比电容最高，在电流密度为1 a /g时达到163.20F/g。然后，构建了一个双电极结构，即Fe掺杂0.2 M CuCo2O4 （FCC4）电极和活性炭（AC）电极。ASC器件在电流密度为1 a /g时的比容量为11.62 F/g，能量密度为2.32 Wkg-1，功率密度为149.99 Wkg-1，具有突出的特性。该器件在2000次循环后总电容保持值高达99.84%，特别是超级电容器器件表现出显著的循环稳定性。这些发现表明，与纯CuCo2O4 （CC0）相比，掺铁0.2 M CuCo2O4 （FCC4）电极具有优越的电化学性能，是一种很有前景的超级电容器电极材料。

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引用次数: 0