JCIS openPub Date : 2025-10-01Epub Date: 2025-08-27DOI: 10.1016/j.jciso.2025.100151
Priyanshu Kumar Singh , J. Sunil
{"title":"Exploring the potential antibacterial mechanism of the goose eggshell-derived CaO nanoparticles for deactivation of pharmaceutical wastages and bacteria","authors":"Priyanshu Kumar Singh , J. Sunil","doi":"10.1016/j.jciso.2025.100151","DOIUrl":"10.1016/j.jciso.2025.100151","url":null,"abstract":"<div><div>Environmental contamination caused by pharmaceutical residues and textile dye effluents poses significant challenges due to their chemical stability, toxicity, and resistance to conventional treatment methods. This study investigates the green synthesis of calcium oxide (CaO) NPS derived from goose eggshells via thermal decomposition at 900 °C, and evaluates their efficacy in photocatalytic degradation and antibacterial applications. Comprehensive characterization using XRD, FTIR, FESEM, UV–Vis studies confirmed the successful formation of phase-pure, highly crystalline CaO NPS with an average particle size of 47.9 nm and a direct optical bandgap of 3.41 eV. The photocatalytic performance of the synthesized CaO Nanoparticles (NPs) was assessed through the degradation of Safranin dye (a model cationic dye) and the pharmaceutical compound Paracetamol under natural sunlight. The NPS achieved degradation efficiencies of 97.43 % for Safranin and 91.25 % for Paracetamol, following pseudo-first-order kinetics. The degradation rate constant for Safranin (2.896 × 10<sup>−2</sup> min<sup>−1</sup>) was higher than that for Paracetamol (1.551 × 10<sup>−2</sup> min<sup>−1</sup>), likely due to more favourable adsorption and stronger electrostatic interactions between the cationic dye molecules and the negatively charged CaO surface. In addition to their photocatalytic properties, the CaO NPS demonstrated significant antibacterial activity, particularly against Gram-positive <em>Staphylococcus aureus</em>, with a maximum zone of inhibition of 19.4 mm. The enhanced antibacterial performance is attributed to the nanoscale size, high surface reactivity, and the alkaline nature of CaO, which collectively disrupt bacterial membrane integrity. Overall, this work underscores the potential of bio-waste-derived CaO NPS as an environmentally sustainable, cost-effective, and multifunctional material for the dual purpose of wastewater remediation and microbial control.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"19 ","pages":"Article 100151"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913361","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}
JCIS openPub Date : 2025-10-01Epub Date: 2025-08-26DOI: 10.1016/j.jciso.2025.100150
Uttama Kumar Saint , Suresh Chandra Baral , Dilip Sasmal , P. Maneesha , Sayak Datta , Farzana Naushin , Somaditya Sen
{"title":"Effect of pH on photocatalytic degradation of methylene blue in water by facile hydrothermally grown TiO2 nanoparticles under natural sunlight","authors":"Uttama Kumar Saint , Suresh Chandra Baral , Dilip Sasmal , P. Maneesha , Sayak Datta , Farzana Naushin , Somaditya Sen","doi":"10.1016/j.jciso.2025.100150","DOIUrl":"10.1016/j.jciso.2025.100150","url":null,"abstract":"<div><div>Each year, the production of synthetic dye wastewater reaches a trillion tons. This poses a significant global challenge of water scarcity. Hence, wastewater must be treated to reverse to useable water and prevent water scarcity. Failing to achieve this reversal increases ecotoxicological risks and human health. Textile wastewater contains harmful dyes. Photocatalytic degradation of these dye-contaminated wastewater is one of the major pathways in achieving reversal. However, this process is time-consuming, requires high-power lamps, and is expensive. Here, we report the effect of TiO<sub>2</sub> nanostructures prepared by facile hydrothermal synthesis on the dye degradation of one of the most common industrial textile dyes, methylene blue (MB), under natural sunlight. The impact of particle size on the photocatalytic activity and photocarrier migration rate was thoroughly examined. The size and surface morphology of the TiO<sub>2</sub> nanostructures depended on the concentration of the precursor during synthesis. Also, the effect of the pH of the dye solution on adsorption and photocatalytic degradation has been evaluated. With several optimized conditions, almost complete dye degradation was achieved within 40 min under the direct illumination of natural sunlight. The enhanced photocatalytic performance could correlate to the synergetic effect of a higher charge transfer mechanism, good catalytically active surface area availability (386 m<sup>2</sup>/g), and several optimized parameters that affect the reaction efficacy. Additionally, repeated use of NPs (five times) without sacrificing performance confirmed their stability and sustainability as a promising candidate for large-scale industrial textile wastewater remedies.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"19 ","pages":"Article 100150"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144921838","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}
JCIS openPub Date : 2025-07-01Epub Date: 2025-05-05DOI: 10.1016/j.jciso.2025.100140
Amit Sharma, Sahil Singh, Khyati Sharma, Kamal Thakur, Khushbu Choudhary, Aastha Patial, Tamana, Vikas Dhiman
{"title":"Green approach to La2O3/ZnO nanocomposites synthesis via Jatropha curcas latex: Implications in photocatalysis","authors":"Amit Sharma, Sahil Singh, Khyati Sharma, Kamal Thakur, Khushbu Choudhary, Aastha Patial, Tamana, Vikas Dhiman","doi":"10.1016/j.jciso.2025.100140","DOIUrl":"10.1016/j.jciso.2025.100140","url":null,"abstract":"<div><div>This study presents a comprehensive investigation into the synthesis of zinc oxide (ZnO) nanoparticles and lanthanum oxide (La<sub>2</sub>O<sub>3</sub>)/ZnO nanocomposites using Jatropha curcas latex, emphasizing a sustainable green chemistry methodology. Characterization techniques, including X-ray diffraction (XRD), photoluminescence (PL) spectroscopy, scanning electron microscopy (SEM), and zeta sizer analysis, were employed to elucidate the crystalline structure, optical properties, morphology, and stability of the synthesized materials. The photocatalytic efficacy of the synthesized nanomaterials was rigorously evaluated for the solar-driven photocatalytic removal of methylene blue (MB) dye. Through systematic optimization, an optimal dosage of 3 mg/mL for the La<sub>2</sub>O<sub>3</sub>/ZnO nanocomposite was identified, demonstrating a significant enhancement in degradation efficiency over ZnO nanoparticles. Under these optimized conditions, the La<sub>2</sub>O<sub>3</sub>/ZnO catalyst achieved up to 87.71 % removal of MB (initial concentration of 10 mg/L in 100 mL) within 120 min of exposure to natural sunlight. Additionally, under UV irradiation, the MB solution exhibited an exceptional 95.16 % photodegradation, with an estimated rate constant of 0.03224 min<sup>−1</sup> after 90 min of treatment with the La<sub>2</sub>O<sub>3</sub>/ZnO nanocomposite. To further assess the performance and applicability of the photocatalysts, recyclability studies, scavenger studies, and hot filtration tests were conducted, confirming the potential of eco-friendly La<sub>2</sub>O<sub>3</sub>/ZnO nanocomposites as effective agents for sustainable environmental remediation strategies. This research not only advances the field of photocatalysis but also contributes to the development of sustainable materials for pollution mitigation.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100140"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143916615","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}
JCIS openPub Date : 2025-07-01Epub Date: 2025-03-11DOI: 10.1016/j.jciso.2025.100131
José Fernando Solanilla-Duque, Diego Fernando Roa-Acosta, Jesús Eduardo Bravo-Gómez
{"title":"Effect of pH and concentration on physicochemical, adsorption kinetics and rheology properties of quinoa protein: Functional correlations","authors":"José Fernando Solanilla-Duque, Diego Fernando Roa-Acosta, Jesús Eduardo Bravo-Gómez","doi":"10.1016/j.jciso.2025.100131","DOIUrl":"10.1016/j.jciso.2025.100131","url":null,"abstract":"<div><div>In the present manuscript protein isolates and hydrolysates have countless applications in the food industry due to their functional (solubility, emulsifying power, adsorption capacity, foaming capacity) and nutritional properties [1]. In the present manuscript, the interfacial, rheological, and functional properties of the quinoa protein isolate (QPI) at pH 5 and pH 7 were studied. Dilatational module behavior versus surface pressure was evaluated, using the Frumkin-Lucassen model for QPI, which showed a good fit in the first part of the curve (before achieving a plateau) evidencing the formation of the first interfacial layer. Moreover, the gel formation from QPI was evaluated at different concentrations (5, 10 and 15 % (w/w)). Rheological measurements indicated that higher protein concentrations at pH 5 resuts in a raise in the gel point temperature. It was also found that QPI showed better emulsifying and foaming capacity at pH 5 than at pH 7. An increase in the QPI concentration in the emulsion formulation produces greater thermal stability. The results obtained show the feasibility of using a quinoa protein isolate as an ingredient in functional foods (Modified (enriched or enhanced) foods, conventional foods, medicinal foods and foods for dietetic use.).</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100131"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
JCIS openPub Date : 2025-07-01Epub Date: 2025-04-24DOI: 10.1016/j.jciso.2025.100137
Manas Barai , Tanmay Dutta , Anuttam Patra
{"title":"Selective flotation of carbonate minerals","authors":"Manas Barai , Tanmay Dutta , Anuttam Patra","doi":"10.1016/j.jciso.2025.100137","DOIUrl":"10.1016/j.jciso.2025.100137","url":null,"abstract":"<div><div>This study explores the selective flotation of carbonate minerals-dolomite, magnesite, and calcite using amino acid-based single- and double-headed collectors. The separation efficiency was evaluated using microflotation experiments, ζ potential measurements, UV–Vis spectroscopy, FTIR spectroscopy, and molecular modelling. The study aimed to understand how the molecular architecture of collectors influences their adsorption behaviour on mineral surfaces, leading to selective flotation.</div><div>Flotation recoveries were measured at both natural and pH 10.5 conditions. The monocarboxylate collector (C<sub>12</sub>GlyNa) demonstrated high but non-selective recovery across all three minerals. In contrast, the double-headed collector, disodium <em>N</em>-dodecyl aminomalonate (C<sub>12</sub>MalNa<sub>2</sub>), exhibited strong selectivity, particularly for magnesite, due to optimal geometric matching between its head groups and the Mg-Mg atomic distances on the mineral surface. The amount of collector adsorbed was determined by UV–Vis analysis, while FTIR confirmed surface adsorption through characteristic alkyl stretching bands. ζ potential measurements supported these findings, showing that increased adsorption led to greater negative charge development on mineral surfaces. Molecular modelling further revealed that selective adsorption occurs when the collector's head group spacing aligns with metal-metal distances on the mineral surface, enabling effective electrostatic interactions.</div><div>These results highlight the potential for designing tailored collectors based on molecular recognition principles, offering a pathway for more efficient and selective flotation of carbonate minerals.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100137"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894967","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}
JCIS openPub Date : 2025-07-01Epub Date: 2025-03-25DOI: 10.1016/j.jciso.2025.100134
Sk Enamul , Surender Ontela
{"title":"Entropy analysis of Hall-effect-driven TiO2−CoFe2O4/ engine oil-based hybrid nanofluid flow between spinning porous disks with thermal convective boundaries","authors":"Sk Enamul , Surender Ontela","doi":"10.1016/j.jciso.2025.100134","DOIUrl":"10.1016/j.jciso.2025.100134","url":null,"abstract":"<div><div>The applications of fluid dynamics and heat transfer between coaxial double-rotating disks are diverse and crucial across various engineering and scientific fields. This study is motivated by the growing need for efficient thermal management in advanced engineering applications, such as cooling systems, energy storage, and magnetohydrodynamic technologies. The research focuses on the heat transfer characteristics and entropy analysis of the flow of a second-grade hybrid nanofluid between two spinning porous disks, incorporating the effects of Hall currents, viscous dissipation, and thermal convective boundaries. The hybrid nanofluid consists of titanium dioxide and cobalt ferrite nanoparticles suspended in engine oil. The governing equations are transformed into non-dimensional forms using a similarity transformation and solved with the semi-analytical homotopy analysis method. Results reveal the effects of parameters on velocity, temperature profiles, Nusselt number, skin friction, entropy generation, and the Bejan number graphically. Notably, the temperature profile improves with increases in the Brinkman number and the thermal Biot number of the lower disk. In contrast, skin friction decreases with higher titanium dioxide volume fraction, porosity parameter, and magnetic field parameter. The heat transfer rate increases with a higher nanoparticle shape factor and magnetic field parameter. These findings offer significant implications for optimizing the thermal performance of nanofluids, particularly in advanced cooling systems, thermal energy storage, and magnetohydrodynamic applications where enhanced heat transfer and efficient thermal management are critical.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100134"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Heat transfer optimization in magnetohydrodynamic buoyancy-driven convective hybrid nanofluid with carbon nanotubes over a slippery rotating porous surface","authors":"Thirupathi Thumma , Surender Ontela , Devarsu Radha Pyari , S.R. Mishra , Subhajit Panda","doi":"10.1016/j.jciso.2025.100132","DOIUrl":"10.1016/j.jciso.2025.100132","url":null,"abstract":"<div><div>Hybrid nanofluids containing carbon nanotubes possess the potential to augment thermal conductivity and are also employed in heat management applications. These nanofluids combine two kinds of nanostructures (single-wall and multi-wall) and have better energy conversion, cooling, and heat transmission qualities. Because of their tiny size and strength, carbon nanotubes (CNT) are used to increase machinery and components lubrication and boost system energy storage and charging cycle effectiveness of lithium-ion batteries. Therefore, a mathematical model is formulated to study the hydromagnetic CNT hybrid nanofluid mixed convective flow past an elongating porous surface in the occurrence of external heat source, thermal linear radiation, viscous and Joule dissipation. The nanoparticle diameter and interfacial layer effects are explored by incorporating the Gharesim dynamic viscosity model and Hamilton–Crosser thermal conductivity model. The partial differential equations (PDEs) defining the considered fluid flow are transformed into ordinary differential Equations (ODEs) utilizing predefined similarity transformations. The numerical Runge-Kutta method and shooting procedure are employed to obtain the outcomes. The current study establishes that the liquid momentum is controlled for the slip flow, thus with the slip condition, the amount of retardation is much higher in comparison with the no-slip condition, and the temperature of the hybrid nanofluid has been raised by a greater heat source coefficient and radiation factor. Further, the sensitivity and optimization analysis of the heat transmission rate is carried out using RSM with face-centered central composite design model of experiments. Sensitivity analysis reveals that the highest evaluated value 0.006330 of heat transmission rate is identified at the uncoded values <span><math><mrow><msub><mi>ϕ</mi><mtext>SWCNT</mtext></msub><mo>=</mo><mn>0.01</mn><mo>,</mo><msub><mi>ϕ</mi><mtext>MWCNT</mtext></msub><mo>=</mo><mn>0.01</mn><mo>,</mo><mi>N</mi><mo>=</mo><mn>0.10</mn></mrow></math></span> and the least value −0.002590 is identified at the uncoded values of <span><math><mrow><msub><mi>ϕ</mi><mtext>SWCNT</mtext></msub><mo>=</mo><mn>0.01</mn><mo>,</mo><msub><mi>ϕ</mi><mtext>MWCNT</mtext></msub><mo>=</mo><mn>0.03</mn><mo>,</mo><mi>N</mi><mo>=</mo><mn>0.10</mn></mrow></math></span></div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100132"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
JCIS openPub Date : 2025-07-01Epub Date: 2025-03-28DOI: 10.1016/j.jciso.2025.100135
Jin Hau Lew , Omar K. Matar , Erich A. Müller , Adrielle Sousa Santos , Myo Thant Maung Maung , Paul F. Luckham
{"title":"Consolidation of carbonates using hydrolysed polyacrylamide: Effect of temperature, pressure, salinity, and nanoparticle crosslinking","authors":"Jin Hau Lew , Omar K. Matar , Erich A. Müller , Adrielle Sousa Santos , Myo Thant Maung Maung , Paul F. Luckham","doi":"10.1016/j.jciso.2025.100135","DOIUrl":"10.1016/j.jciso.2025.100135","url":null,"abstract":"<div><div>This paper discusses a comprehensive three-part experimental study on the consolidation of calcium carbonate (CaCO<sub>3</sub>) via hydrolysed polyacrylamide (HPAM). The first part involves the consolidation ability of HPAM on CaCO<sub>3</sub> investigated under room conditions. The setups in this work are dilute (1:25 mass ratio of CaCO<sub>3</sub> to HPAM) and concentrated (1:2 mass ratio) colloidal systems, and an incubation of Iceland spar calcite crystal in dilute HPAM solution. UV–Vis absorption, zeta potential, oscillatory rheology in the form of storage modulus (G’), unconfined compression stress (UCS), and atomic force microscopy (AFM) force mapping, reveal positive interactions and increased consolidation with higher HPAM dosage, up to an optimum level. The second part explores the impact of reservoir conditions, namely salinity and temperature, on the consolidating ability of HPAM. Salinity tests indicate a higher polymer dosage requirement under increased salt concentration to maintain optimum CaCO<sub>3</sub> consolidation, while temperature tests show a reduction in peak mechanical strength of consolidated CaCO<sub>3</sub> samples. In the final part, the preservation of the effectiveness of deploying HPAM in reservoir conditions by crosslinking it with silica nanoparticles (SiONP) is explored. The results from G′ and UCS analyses demonstrate that CaCO<sub>3</sub> consolidated by crosslinked HPAM retains peak mechanical strength even when treated with brine and subjected to continuous heating for three days. This extensive investigation into the consolidation of CaCO<sub>3</sub> by HPAM provides valuable insights into the potential use of HPAM for strengthening reservoir rocks, with the novel approach of crosslinking showing promise for preserving its usability in challenging reservoir conditions.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100135"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Enhanced corrosion resistance of aluminum 6061 alloy using Ti-based thin films and plasma nitriding","authors":"Margono , Djarot B. Darmadi , Femiana Gapsari , Teguh Dwi Widodo , Bayu Mahdi Kartika","doi":"10.1016/j.jciso.2025.100139","DOIUrl":"10.1016/j.jciso.2025.100139","url":null,"abstract":"<div><div>The corrosion resistance of aluminum alloys is a critical factor limiting their application in aggressive environments, particularly those containing chloride ions. Aluminum 6061, despite its high strength-to-weight ratio, suffers from localized corrosion in such conditions. In this study, Ti, Ti-Ni, and Ti-Ni-N thin films were deposited on aluminum 6061 alloy using the DC sputtering method, followed by plasma nitriding for the Ti-Ni-N film. The results showed that the Ti-Ni film exhibited the best corrosion resistance of 3.64 × 10<sup>−4</sup> mm/year, with the lowest i<sub>corr</sub> of 2.80 × 10<sup>−4</sup> A/cm<sup>2</sup> and the highest protection efficiency, due to the formation of a stable passive layer. The Ti-Ni-N film also demonstrated enhanced hardness of 392.4 HV, though with slightly higher surface roughness of 5.76 μm. This research contributes to the development of more durable coatings for aluminum alloys, providing improved corrosion resistance in chloride-rich environments.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100139"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143886609","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}
JCIS openPub Date : 2025-07-01Epub Date: 2025-05-13DOI: 10.1016/j.jciso.2025.100138
Aimê Gomes da Mata Kanzaki , Tiago de Sousa Araújo Cassiano , João Valeriano , Fabio Luis de Oliveira Paula , Leonardo Luiz e Castro
{"title":"Colloidal structure, energy extensivity and Monte Carlo sampling properties of improved short-range interaction models for surfactant-coated magnetic nanoparticles","authors":"Aimê Gomes da Mata Kanzaki , Tiago de Sousa Araújo Cassiano , João Valeriano , Fabio Luis de Oliveira Paula , Leonardo Luiz e Castro","doi":"10.1016/j.jciso.2025.100138","DOIUrl":"10.1016/j.jciso.2025.100138","url":null,"abstract":"<div><div>The standard DLVO theory offers a limited description of ionic-surfacted magnetic colloids in near aggregation regimes. Correcting the electrical double layer term for ionic surfactants is not enough to successfully simulate the systems. The correction of the van der Waals energy divergence at short interparticle distances is fundamental for proper Monte Carlo sampling of nanoparticles’ configurations. We compare different short-range interaction models and show that a more detailed model leads to Monte Carlo simulations that better match theoretical expectations. Studying the energy scaling with the number of particles, we observe a slight deviation from energy extensivity across all models, small but still detectable via Akaike’s information criterion. The more detailed model predicts a strong effect of particle-size dispersity on the transition between overall attraction and repulsion. More precise modeling can significantly affect numerical predictions, in particular, the effect of particle-size dispersity on the spatial structure of colloids with high volume fraction. This emphasizes the importance of nailing down better models for describing complex colloidal dispersions.</div></div>","PeriodicalId":73541,"journal":{"name":"JCIS open","volume":"18 ","pages":"Article 100138"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098467","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}