Chemical Physics Impact最新文献

{"title":"Multifunctional metal oxides synthesized via a solvo-hydrothermal process for photocatalytic degradation of organic dye and bacteria in wastewater","authors":"Emile Salomon Massima Mouele ,&nbsp;Htet Htet Kyaw ,&nbsp;Myo Tay Zar Myint ,&nbsp;Mohammed Al-Abri ,&nbsp;Mohammed A.Al Belushi ,&nbsp;Sergey Dobretsov ,&nbsp;Jean-Luc Mukaba ,&nbsp;Alechine Emmanuel Ameh ,&nbsp;Leslie F. Petrik ,&nbsp;Francis Ntumba Muya ,&nbsp;Bernard Bladergroen ,&nbsp;Kingsley Ehi Ebomah ,&nbsp;Mike Ojemaye ,&nbsp;Anthony Ifeanyi Okoh ,&nbsp;Omobola O. Okoh","doi":"10.1016/j.chphi.2025.100856","DOIUrl":"10.1016/j.chphi.2025.100856","url":null,"abstract":"<div><div>The persistent occurrence of textile industrial dyestuff in water bodies has continuously threatened aquatic life and public health, requiring effective remediation. This study explores the solvo-hydrothermal synthesis of Ag₂O, Fe₂O₃, AgFe₂O₃, TiO₂, Ag-TiO₂, Fe-TiO₂, and AgFe-TiO₂ catalysts. Various techniques, including SEM-EDS, FTIR, XRD, BET, TGA, and XPS characterized the as-prepared metal oxide (MO) catalysts. The multi-functionality of the catalysts was assessed on the degradation of Congo red dye and the inhibition of gram-positive <em>B. subtilis</em> in simulated wastewater. SEM analysis shows that MOs mostly appeared in granular morphologies except for Fe₂O₃, which comprised elongated grains, and showed that both Ag and Fe were successfully doped into the TiO₂ framework. The XRD survey revealed that Fe₂O₃ and TiO₂ were abundant in hematite and anatase phases. The BET findings indicated that the MOs are fine mesoporous particles, with TiO₂ showing the highest surface area of 83 m²/g, followed by 63, 28.27, and 24.03 m²/g for AgFe-TiO₂, AgFe₂O₃, and Ag-TiO₂, respectively. The antibacterial assays showed that Ag-TiO₂ and AgFe₂O₃ inhibited 58 % and 64 % of <em>B. subtilis</em>, correspondingly. The highest removals 98 and 99.99 % of Congo red (CR) dye were achieved with AgFe₂O₃ and TiO₂ after 5 h of irradiation time. At optimum conditions, AgFe₂O₃ and TiO₂ performed well and reached complete degradation up to 3 cycles. The outcomes of this study show that the multifunctional metal oxides produced via the solvo-hydrothermal method are thermally stable and can effectively be used for the simultaneous degradation of organic dye and disinfection of bacterial-polluted water.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100856"},"PeriodicalIF":3.8,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143518976","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":"Volumetric and acoustic properties of binary solutions of water and acetonitrile at 298.15K, 303.15K, 308.15K, 313.15K, 318.15K, and 323.15K","authors":"Sharmin Sultana,&nbsp;Md. Niamat Ullah,&nbsp;Syeda Khurshida Begum","doi":"10.1016/j.chphi.2025.100855","DOIUrl":"10.1016/j.chphi.2025.100855","url":null,"abstract":"<div><div>To get a deep insight into the interactions between water (W) and acetonitrile (ACN), and to provide new data, three types of physical properties such as volumetric, transport, and acoustic properties of their binary solutions at different compositions in the whole range of concentration and at six different temperatures (298.15 K, 303.15 K, 308.15 K, 313.15 K, 318.15 K, and 323.15 K) at 0.1 MPa atmospheric pressure have been studied. Here, densities (<em>ρ</em>), viscosities (<em>ƞ</em>), and speeds of sound (u) were measured experimentally, and using these data some other important properties such as excess molar volumes, <em>V_m^E</em>, apparent molar volumes, Φ_v, thermal expansibilities, <em>α</em>, excess thermal expansibilities, <em>α^E</em>, excess viscosities, <em>η^E</em>, relaxation times, <em>τ</em>, deviation in speeds of sound, <em>∆</em>u, acoustic impedances, <em>Z</em>, deviation in acoustic impedances, <em>∆Z</em>, Rao's constants, <em>R</em>, free volumes, <em>V_f</em>, and excess free volumes, <em>V_f^E</em>, were calculated. The experimental and their derived properties were fitted to appropriate polynomial equations. Analysis of the results indicates a significant interstitial accommodation of free molecules of one component into the structural network of the other, mainly at the water-rich region in the water - acetonitrile system.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100855"},"PeriodicalIF":3.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464382","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":"Exploring the binding dynamics of anticancer Dihydropyrimidinone derivatives with Serum Albumin: A multispectral approach","authors":"Chandraprakash Gond ,&nbsp;Shivani Daksh ,&nbsp;Akanksha Mishra ,&nbsp;Nikhil Kumar ,&nbsp;Anupama Datta ,&nbsp;Anjani Kumar Tiwari","doi":"10.1016/j.chphi.2025.100851","DOIUrl":"10.1016/j.chphi.2025.100851","url":null,"abstract":"<div><div>In this work, we have investigated the synthesis and characterization of two novel anticancer agents, 5-acetyl-6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one (L1) and 2-Acetyl-4-(3,4-dimethoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (L2), utilizing the Biginelli reaction, which involves the cyclocondensation of urea, an aromatic aldehyde, and a β-ketoester. The structures of these compounds were confirmed through NMR and mass spectroscopy, revealing distinct molecular characteristics. Multi-spectroscopic methods, including UV–visible and fluorescence spectroscopy, demonstrated a static quenching mechanism with a drug-ligand linkage constant on the order of 10⁻⁵ M⁻¹, indicating strong binding affinity to bovine serum albumin (BSA). The binding affinities of L1 and L2 to BSA were calculated with ΔG values of -5.68 and -5.48 kcal/mol, respectively, highlighting their potential for effective drug delivery. ADMET studies indicated favorable drug-like properties, including good gastrointestinal absorption and low toxicity profiles. Molecular docking studies identified critical interactions with BSA, particularly involving residues Trp134, Tyr139, and Phe133, which play significant roles in the binding process. These findings underscore the potential of L1 and L2 as promising candidates for anticancer therapy, supported by their robust interactions with serum albumin and favorable pharmacokinetic properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100851"},"PeriodicalIF":3.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509881","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":"Irreversibility and flow characteristics of reactive Williamson fluid with variable thermal dependent properties under bimolecular kinetics and vertical channel convective cooling","authors":"A.D. Ohaegbue ,&nbsp;S.O. Salawu ,&nbsp;R.A. Oderinu ,&nbsp;P. Adegbite ,&nbsp;A.O. Akindele ,&nbsp;F.D. Ayegbusi ,&nbsp;A.T. Ayorinde","doi":"10.1016/j.chphi.2025.100853","DOIUrl":"10.1016/j.chphi.2025.100853","url":null,"abstract":"<div><div>The major industrial and technological application of non-Newtonian fluid in everyday life has garnered the attention of scientists due to its high rate of energy transfer. Consequently, this study examines the effects of variable thermal dependent properties, wall gradient, Nusselt number, and entropy generation on reactive Williamson fluid under Bimolecular kinetics within convective boundary conditions. The nonlinear ordinary differential equations for energy and momentum are derived through appropriate similarity transformations. These dimensionless ODEs are then transformed into a system of first-order equations and numerically solved using the weighted residual technique couple with Galarkin approximation integration method. The key parameter's effects on the flow fields are analyzed and presented through figures and tables. The results show that the Grashof number, variable viscosity, pressure gradient, enhanced fluid motion, and the Brinkman number, activation energy with Frank-Kamenetskii parameter, influence thermal behavior through viscous heating, reaction rates, and temperature sensitivity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100853"},"PeriodicalIF":3.8,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455052","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 device performance of 2D graphene film transferred onto suspended Si/SiO2 structures","authors":"Ajay Kumar ,&nbsp;Prashant Kumar ,&nbsp;Mohan Lal ,&nbsp;Radhapiyari Laishram ,&nbsp;J.S. Rawat ,&nbsp;Amit Jain","doi":"10.1016/j.chphi.2025.100852","DOIUrl":"10.1016/j.chphi.2025.100852","url":null,"abstract":"<div><div>A large-area (2′’ x 2′’) single layer graphene film is grown on a 25μm thick copper foil substrate via Chemical Vapor Deposition technique. We further establish the transfer of graphene film from the copper foil to suspended structures fabricated on Si/SiO₂ substrate via a wet etching process utilizing ammonium persulfate solution, effectively removing the copper foil while preserving the structural integrity and quality of the graphene film. Fabrication of suspended structures on the Si/SiO₂ substrate involves a 3-level photolithography process, ensuring precise control over structural design. This approach enabled the creation of suspended platforms with depth of ∼1 µm. Characterization studies involving Raman analysis, scanning electron micrograph and electrical measurements confirm the high quality and integrity of the transferred graphene film onto suspended structures fabricated on Si/SiO₂ substrate. We observed significant improvement in graphene quality over suspended structure in respect of sheet resistance (∼400 Ω/□), carrier mobility (∼2800 cm²/v-s), mechanical flexibility and overall device performance. The transfer characteristics of the suspended back-gate Field Effect Transistor exhibited a shift in the Dirac point from approximately −5 V to near 0 V. This enhancement effectively reduces substrate interactions and enhances the intrinsic electronic properties of the graphene channel. Overall, this method presents a viable approach for the scalable production of large-area graphene films and their transfer onto diverse substrates, opening avenues for the integration of graphene into advanced technological devices and systems particularly in micro and nano electromechanical systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100852"},"PeriodicalIF":3.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464385","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":"Fe2O3-type iron oxide nanoparticles from Aerva lanata leaf extract exhibit antibiofilm, discriminatory toxicity in cancer cells, and theranostic against oxidative stress in zebrafish","authors":"Anusuya Nagaraj ,&nbsp;Oriparambil Sivaraman Nirmal Ghosh ,&nbsp;Hazem K Ghneim ,&nbsp;Yazeed A AlSheikh ,&nbsp;Kaleemuddin Mohammed ,&nbsp;Sudhakar Poda ,&nbsp;Naveen Kumar Kalagatur","doi":"10.1016/j.chphi.2025.100849","DOIUrl":"10.1016/j.chphi.2025.100849","url":null,"abstract":"<div><div>In the study, phytosynthesized iron oxide nanoparticles (Fe NPs) from <em>Aerva lanata</em> leaf extract. The phytosynthesized Fe NPs were characterized and assessed for multi-biofunctional features such as antioxidant, antibiofilm, and theranostic against oxidative stress in zebrafish embryos. UV–vis spectroscopy confirmed the phytosynthesis of Fe NPs and found λ_max 390 nm. Fourier transform infrared spectroscopy (FTIR) revealed the role of <em>A. lanata</em> leaf extract in the synthesis of Fe NPs. Fe NPs exhibited crystalline in nature, stable (-27 mV zeta potential), and 91.8 d.nm. X-ray crystallography (XRD) revealed that Fe NPs were crystalline with a 26 nm size. The EC₅₀ value (concentration required to scavenge 50 % of free radicals) of Fe NPs in ABTS and DPPH assay was 76.21 ± 1.39 and 81.53 ± 3.07 µg/mL, respectively. Fe NPs exhibited potential antibacterial activity against <em>B. subtilis, E. coli, K. pneumoniae</em>, and <em>S. aureus</em> by micro-well dilution technique. Fe NPs exhibited a dose-dependent effect on biofilm damage and reactive oxygen species (ROS)-mediated oxidative stress in bacteria. The live/dead assay revealed that Fe NPs-induced bacterial death by compromising the membrane integrity. The MTT cell viability assay and morphological observations revealed that Fe NPs discriminatorily induced cytotoxicity in MDA-MB-231 cancer cells (human breast cancer cell line) related to HEK-293 normal cells (human embryonic kidney cells). The IC₅₀ value of Fe NPs (concentration required to reduce 50 % of cell viability) against MDA-MB-231 and HEK-293 cells was observed as 158.29 ± 4.78 and 187.08 ± 5.64 µg/mL, respectively. Fe NPs highly escalated the ROS and caspase-3 levels in cancer cells related to normal cells. Fe NPs were highly selective in inducing oxidative-stress-mediated apoptosis in cancer cells. Moreover, this is the first report to reveal the unique theranostic potential of <em>A. lanata</em> leaf extract-mediated synthesized Fe NPs against oxidative stress. Fe NPs were found biocompatible up to 50 µg/mL in zebrafish embryos at 24, 48, 72, and 96 h post fertilization (hpf). Moreover, Fe NPs showed amelioration potential against hydrogen peroxide-induced oxidative stress at 30 µg/mL. Thus, phytogenic Fe NPs could be useful to reduce the biofilm formation of multidrug-resistant bacteria, a major problem today. Moreover, phytogenic Fe NPs are highly helpful in overcoming oxidative stress-mediated disorders like cancer, neurodegenerative, diabetes, inflammation, cardiovascular diseases, etc.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100849"},"PeriodicalIF":3.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455051","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":"Quantum chemical calculations reveal impact of solvent on properties and vibration modes of Bis(cyclopentadienyl)zirconium dichloride","authors":"Davide Romani ,&nbsp;Silvia Antonia Brandán","doi":"10.1016/j.chphi.2025.100848","DOIUrl":"10.1016/j.chphi.2025.100848","url":null,"abstract":"<div><div>B3LYP/6–311++<em>G</em>** calculations for all atoms different from Zr have been performed for bis(cyclopentadienyl)zirconium (IV) dichloride in the gas phase, aqueous and n-hexane solutions to predict structural and vibrational properties and to analyse the impact of solvent on its properties. The results show that the 3–21G* basis set for the Zr generates better correlations than LanL2DZ. Higher solvation energy has been predicted in water than n-hexane. MEP surfaces revealed nucleophilic sites on the Cl atoms of Zr-Cl₂ moiety while electrophilic ones on the positively charged H atoms of (C₅H₅)₂ moiety. Higher stability of compound in n-hexane is supported by AIM and NBO calculations. High reactivity of compound in water was observed. Complete vibrational assignments are reported for first time by using the SQMFF methodology and normal internal coordinates. In addition, the scaled harmonic force constants are also reported. Predicted IR, Raman and NMR spectra show reasonable concordances with the experimental ones.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100848"},"PeriodicalIF":3.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387304","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":"Fabrication of highly sensitive room temperature operated NO2 gas sensor using back gated 2D-MoS2 FETs","authors":"Sujit Kumar ,&nbsp;Anjali Sharma ,&nbsp;Ajay K. Sao ,&nbsp;Jatinder Pal Singh ,&nbsp;Arijit Chowdhuri ,&nbsp;Monika Tomar","doi":"10.1016/j.chphi.2025.100847","DOIUrl":"10.1016/j.chphi.2025.100847","url":null,"abstract":"<div><div>Atomically thin layered semiconductors such as Molybdenum Sulphide (MoS₂) have emerged as potential candidate for trace level detection of chemicals owing to their innate very high surface to volume ratio. Present work focuses on the fabrication of room temperature operated Nitrogen dioxide (NO₂) gas sensor exploiting MoS₂ as gas sensing matrix. Three different sensor structures, (i) Au/Cr/single layer MoS₂/Si₃N₄/Si, (ii) Au/Cr/four-layer MoS₂/Si₃N₄/Si, and (iii) Au/Cr/ten-layer MoS₂/Si₃N₄/Si were fabricated and gas sensing measurements were carried out for different NO₂ gas concentrations (1 ppm to 500 ppm). Effect of NO₂ gas adsorption on MoS₂ surface was explained using realignment of energy band diagram. Sensing response (%) for Au/Cr/four-layer MoS₂/Si₃N₄/Si structure was found to be maximum as compared to the case of single layer and ten-layer structure and corresponding sensing mechanism has been investigated in detail. Response and recovery time of fabricated Au/Cr/four-layer MoS₂/Si₃N₄/Si sensor were found to be 24 s and 41 s respectively, and cross selectivity measurements were performed and sensor was found to be highly selective towards NO₂ gas. Present work pave the way to realize the potential of MoS₂ based back gated Field Effect Transistors (FETs) for fabricating highly efficient NO₂ gas sensors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100847"},"PeriodicalIF":3.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464324","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":"Luminescence enhancement of Y2O3:Er3+ and Y2O3:Yb3+/Er3+ sub-microcrystals by Zr4+ ions Co-doping","authors":"Zixuan Jiang ,&nbsp;Bing Liu ,&nbsp;Zehua Zhang ,&nbsp;Lili Wang ,&nbsp;Zhixu Jia ,&nbsp;Dan Zhao","doi":"10.1016/j.chphi.2025.100846","DOIUrl":"10.1016/j.chphi.2025.100846","url":null,"abstract":"<div><div>The co-doping effect of Zr⁴⁺ ions on upconversion (UC) luminescent properties in visible region of Y₂O₃: Er³⁺ and Y₂O₃: Er³⁺, Yb³⁺ sub-microcrystals prepared by urea precipitation method has been investigated under 980 nm excitation. Compared with the original Y₂O₃: Er³⁺ and Y₂O₃: Er³⁺, Yb³⁺ sub-microcrystals, the UC luminescence of sub-microcrystals with similar size was enhanced after Zr⁴⁺ ions co-doping. The UC luminescent properties have been discussed in detail via luminescence spectra, decay curve analysis and a suitable energy level diagram. The enhancement mechanism of UC luminescence in the two series of Zr⁴⁺ ions doped sub-microcrystals was attributed to the complex crystal field around Er³⁺ ions caused by Zr⁴⁺ ions co-doping. After Zr⁴⁺ ions substituted Y³⁺ions and entered the crystal lattice, the charge mismatch and lattice distortion made the crystal field more complex. This research contributes to the understanding of UC luminescent properties of lanthanide (Ln³⁺) ions doped UC materials and their technological applications in fields such as bioimaging, drug delivery, and optical temperature sensors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100846"},"PeriodicalIF":3.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378989","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":"Unveiling the multifunctionality of iron oxide nanoparticle: A synergistic experimental and computational investigation","authors":"Shiva Sharma ,&nbsp;Sudheesh K. Shukla ,&nbsp;Krishna K. Govender ,&nbsp;Penny P. Govender","doi":"10.1016/j.chphi.2025.100845","DOIUrl":"10.1016/j.chphi.2025.100845","url":null,"abstract":"<div><div>Iron oxide nanoparticles (IONPs) are known for their multifunctionality in diverse biomedical, environmental, and catalytic areas, controlled by their size, shape, phase, and surface properties. Thermal decomposition, sol-gel, co-precipitation, hydrothermal techniques, and green synthesis are the different ways to synthesize IONPs. These techniques offer control over size, morphology, and phase, which influences the intrinsic properties of the IONPs. Surface functionalization with ligands or polymers played another important role in improving the physicochemical properties, environmental application, and biological interactions of IONPs. Experimental and computational approaches can be used to evaluate these characteristics and perform controlled reactions. In this review, we attempt to compile the recent studies on computational methods used to evaluate the intrinsic properties concerning shape, size, structure, and phases, optimized synthesis, functionality of IONPs for drug delivery, biomedical imaging, dye degradation, and water remediation. Integrating advanced computational tools with experimental methods promises new opportunities for designing multifunctional IONPs for specific industrial, medical, and environmental applications. This study highlights how synthesis methods like thermal decomposition, sol-gel, and hydrothermal techniques enable control over IONP size, morphology, and phase. Surface functionalization enhances stability, biocompatibility, and functionality. Computational tools like DFT provide insights into material properties, enabling optimized design for drug delivery, imaging, dye degradation, and water remediation applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100845"},"PeriodicalIF":3.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350575","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}