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。
{"title":"Polar protic and aprotic solvents induced nonlinear optical and optical limiting properties of Xanthene dye: A DFT Study","authors":"Natarajan Arumugam , Abdulrahman I. Almansour , Rohith Ramasamy , Rajadurai Vijay Solomon , A.G. Bharathi Dileepan , Madhappan Santhamoorthy , S. Jeyaram","doi":"10.1016/j.chphi.2025.100927","DOIUrl":"10.1016/j.chphi.2025.100927","url":null,"abstract":"<div><div>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 (χ<sup>3</sup>) 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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100927"},"PeriodicalIF":4.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag0NPs-ChlCu) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (ChlCu) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag0-NPsCHL was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the ChlCu complex. Four pyrrole rings coordinate with Ag0NPs through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag0-NPsCHL. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag0NPs. Ag0NPs-ChlCu 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-NPsCHL 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 ChlCu as a dual stabilizing and coordinating agent for Ag⁰NPs, offering a promising approach for developing antimicrobial surgical materials.
{"title":"Ultrasonic-driven synthesis of Cu-chlorophyllin-stabilized silver nanoparticles for high-efficiency antimicrobial surgical suture coatings","authors":"Saran Sombutjiraporn , Arjnarong Mathaweesansurn , Rathawat Daengngern , Ekarat Detsri","doi":"10.1016/j.chphi.2025.100925","DOIUrl":"10.1016/j.chphi.2025.100925","url":null,"abstract":"<div><div>A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag<sup>0</sup><sub>NPs</sub>-Chl<sub>Cu</sub>) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (Chl<sub>Cu</sub>) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag<sup>0</sup>-NPs<sub>CHL</sub> was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the Chl<sub>Cu</sub> complex. Four pyrrole rings coordinate with Ag<sup>0</sup><sub>NPs</sub> through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag<sup>0</sup>-NPs<sub>CHL</sub>. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag<sup>0</sup><sub>NPs</sub>. Ag<sup>0</sup><sub>NPs</sub>-Chl<sub>Cu</sub> 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 Ag<sup>0</sup>-NPs<sub>CHL</sub> 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 <em>E. coli</em> (ATCC25922), <em>S. aureus</em> (ATCC25923), and <em>A. baumanii</em> (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<sub>Cu</sub> as a dual stabilizing and coordinating agent for Ag⁰<sub>NPs</sub>, offering a promising approach for developing antimicrobial surgical materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100925"},"PeriodicalIF":4.3,"publicationDate":"2025-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144763882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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.
{"title":"DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters","authors":"Shahin Abasaltian , Reza Ghiasi , Sahar Baniyaghoob","doi":"10.1016/j.chphi.2025.100924","DOIUrl":"10.1016/j.chphi.2025.100924","url":null,"abstract":"<div><div>In this research, adsorptions of C<sub>2</sub>×<sub>2</sub> and C<sub>2</sub>×<sub>4</sub> (<em>X</em> = <em>H</em>, F) molecules on the Mg<sub>4</sub>O<sub>4</sub> cluster and Ni-decorated Mg<sub>4</sub>O<sub>4</sub> 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 Mg<sub>4</sub>O<sub>4</sub>…C<sub>2</sub>×<sub>2</sub>, Mg<sub>4</sub>O<sub>4</sub>… C<sub>2</sub>×<sub>4</sub>, (<em>X</em> = <em>H</em>, 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 C<sub>2</sub>×<sub>2</sub> and C<sub>2</sub>×<sub>4</sub> molecules were explored with interacting quantum atoms (IQA) approach. Noncovalent interaction (NCI) analysis provided useful information about interactions between fragments.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100924"},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144781005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-29DOI: 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.
{"title":"Large π-π interconnected guanidine based high-energy compounds and their trigger bonds","authors":"Luehao Shen , Zhipeng Li , Xiao Li , Xinping Long , Bisheng Tan","doi":"10.1016/j.chphi.2025.100918","DOIUrl":"10.1016/j.chphi.2025.100918","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100918"},"PeriodicalIF":4.3,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144756941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-28DOI: 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.
{"title":"Bactericidal and antivirulence potential of sulphate-functionalized nanocellulose extracted from Nelumbo nucifera Gaertn","authors":"Monica K.J. Nidhi , Nagaraja H , Hanumantagouda Basavanagoudra , Kotresh M Goudar , B. Uma Reddy","doi":"10.1016/j.chphi.2025.100921","DOIUrl":"10.1016/j.chphi.2025.100921","url":null,"abstract":"<div><div>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 <em>Staphylococcus aureus</em> and <em>Pseudomonas aeruginosa</em> playing a dominant role in severe infections, often accompanied by <em>Enterococcus faecalis</em> and <em>Escherichia coli</em>. In response to this urgent healthcare challenge, the present study evaluates the antimicrobial and antivirulence properties of sulphate-functionalized nanocellulose (S-NC), synthesized from <em>Nelumbo nucifera</em> Gaertn.</div><div>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 <em>P. aeruginosa</em>, and staphyloxanthin (67.90 %) in <em>S. aureus</em>. 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.</div><div>Furthermore, S-NC demonstrated excellent hemocompatibility and notable antioxidant potential, with a radical scavenging activity of 82.45 %. These findings suggest that <em>Nelumbo nucifera</em>-derived S-NC holds promise as a multifunctional therapeutic agent for combating antibiotic resistance and improving infection outcomes in biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100921"},"PeriodicalIF":4.3,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-26DOI: 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.
{"title":"Mechanistic insights into dye adsorption on chitosan-functionalized bentonite: synergizing experiments and computational study","authors":"Rachid Et-tanteny , Ibrahim Allaoui , Rachid Haloui , Souad Elkhattabi , Khalid Draoui , Karim El Khadiri","doi":"10.1016/j.chphi.2025.100919","DOIUrl":"10.1016/j.chphi.2025.100919","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100919"},"PeriodicalIF":4.3,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-17DOI: 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.
{"title":"The temporal evolution of UFPs, HCHO, HONO and changes in atmospheric composition in the southeast of UK","authors":"Balendra V.S. Chauhan , Maureen J. Berg , Ajit Sharma , Kirsty L. Smallbone , Kevin P. Wyche","doi":"10.1016/j.chphi.2025.100916","DOIUrl":"10.1016/j.chphi.2025.100916","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100916"},"PeriodicalIF":3.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-17DOI: 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.
{"title":"Cellular interactions of colloidal nanosilver and role of alginate capping in prevention of soluble Ag+ leaching","authors":"Harshavardhaan Movva , Aparajita Karmakar , Senthil Kumar Hariom , Rajapriya S , Md․Gulzar ull Hasan , Raunak Kumar Das , Everette Jacob Remington Nelson , Priyanka Srivastava","doi":"10.1016/j.chphi.2025.100915","DOIUrl":"10.1016/j.chphi.2025.100915","url":null,"abstract":"<div><div>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<sup>+</sup> 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<sup>+</sup> 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<sup>+</sup> 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 (<em>p</em> < 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, <em>P. mirabilis</em> and <em>K. pneumoniae</em> were able to revive themselves after 24 h. On the other hand, IC<sub>50</sub> 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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100915"},"PeriodicalIF":3.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-16DOI: 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。
{"title":"A study of electrochemical properties of Fe doped spinel copper cobaltite CuCo2O4 for supercapacitor application","authors":"R. Amirthavalli, A. Nishara Begum, M. Parthibavarman, Vibee Mithran K S","doi":"10.1016/j.chphi.2025.100907","DOIUrl":"10.1016/j.chphi.2025.100907","url":null,"abstract":"<div><div>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 CuCo<sub>2</sub>O<sub>4</sub> (CC0) and Fe doped CuCo<sub>2</sub>O<sub>4</sub> 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 CuCo<sub>2</sub>O<sub>4</sub> (CC0) electrode has a specific capacitance of 80.61F/g at the same current density, while the Fe doped 0.2 M CuCo<sub>2</sub>O<sub>4</sub> (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 CuCo<sub>2</sub>O<sub>4</sub> (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<sup>-1</sup>, and an impressive power density of 149.99 Wkg<sup>-1</sup>, 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 CuCo<sub>2</sub>O<sub>4</sub> (FCC4) electrode has superior electrochemical performance, making it a promising electrode material for supercapacitor applications compared to pure CuCo<sub>2</sub>O<sub>4</sub> (CC0).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100907"},"PeriodicalIF":4.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-16DOI: 10.1016/j.chphi.2025.100914
Ghaseb Makhadmeh , Khaled Aljarrah , M-Ali H. Al-Akhras , Tariq AlZoubi , Abdulsalam Abuelsamen , Mahmoud Al Gharram , Samer Zyoud , Bojan Lazarevic , Mohamed A O Abdelfattah , Ahmad M. AL-Diabat
Controlling the size of silica nanoparticles (SiNPs) is crucial for optimizing their efficacy in drug delivery applications. This study presents a micelle entrapment method utilizing triethoxyvinylsilane (TEVS) as a silica precursor, butanol as a solvent, Tween 80 as an anionic surfactant, and aqueous ammonia as a catalyst to finely control SiNP sizes. Systematic investigations into reaction temperature, butanol volume, and TEVS volume enabled precise nanoparticle sizing from 15 nm to 1800 nm. Specifically, raising the temperature from 22 °C to 47 °C and increasing butanol from 2 mL to 10 mL resulted in size increments ranging from 27 nm to 172 nm and 15 nm to 1800 nm, respectively. TEM analysis showed that increasing TEVS volume (1 mL to 4 mL) produced bimodal particle distributions with consistent particle sizes. Spherical morphology was confirmed via TEM and Malvern Zetasizer Nano ZS measurements. Predictive equations correlating synthesis parameters and nanoparticle sizes were established, providing a practical tool to achieve targeted SiNP sizes without additional experimentation.
{"title":"Tailored size control of silica nanoparticles for drug delivery: A systematic study of synthesis parameters","authors":"Ghaseb Makhadmeh , Khaled Aljarrah , M-Ali H. Al-Akhras , Tariq AlZoubi , Abdulsalam Abuelsamen , Mahmoud Al Gharram , Samer Zyoud , Bojan Lazarevic , Mohamed A O Abdelfattah , Ahmad M. AL-Diabat","doi":"10.1016/j.chphi.2025.100914","DOIUrl":"10.1016/j.chphi.2025.100914","url":null,"abstract":"<div><div>Controlling the size of silica nanoparticles (SiNPs) is crucial for optimizing their efficacy in drug delivery applications. This study presents a micelle entrapment method utilizing triethoxyvinylsilane (TEVS) as a silica precursor, butanol as a solvent, Tween 80 as an anionic surfactant, and aqueous ammonia as a catalyst to finely control SiNP sizes. Systematic investigations into reaction temperature, butanol volume, and TEVS volume enabled precise nanoparticle sizing from 15 nm to 1800 nm. Specifically, raising the temperature from 22 °C to 47 °C and increasing butanol from 2 mL to 10 mL resulted in size increments ranging from 27 nm to 172 nm and 15 nm to 1800 nm, respectively. TEM analysis showed that increasing TEVS volume (1 mL to 4 mL) produced bimodal particle distributions with consistent particle sizes. Spherical morphology was confirmed via TEM and Malvern Zetasizer Nano ZS measurements. Predictive equations correlating synthesis parameters and nanoparticle sizes were established, providing a practical tool to achieve targeted SiNP sizes without additional experimentation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100914"},"PeriodicalIF":3.8,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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