Chemical Physics Impact最新文献

{"title":"Synthesis and luminescence properties of Na3SrB5O10:Eu3+ glass samples for solid-state lighting application","authors":"Amruta Gaikwad ,&nbsp;Yatish R. Parauha ,&nbsp;Kamlesh V Dabre ,&nbsp;S.J. Dhoble","doi":"10.1016/j.chphi.2025.100815","DOIUrl":"10.1016/j.chphi.2025.100815","url":null,"abstract":"<div><div>Borate materials are very beneficial for optical materials due to its wide transparency range, huge electronic band gap, thermal and chemical durability, low preparative temperature, and high optical damage threshold. Na₃SrB₅O₁₀ glasses were synthesized through a melt quenching technique followed by a sintering process, incorporating various concentrations of Eu³⁺ ions. The XRD pattern of the prepared glass sample indicates an amorphous pattern, vibrational feature of the prepared glass sample has been investigated using FT-IR analysis. Photoluminescence study of Eu³⁺ activated Na₃SrB₅O₁₀ glass sample shows multiple emission peaks under NUV excitations in the red region. The prepared glass samples show orange-red emission bands at 595 nm and 615 nm, respectively, under the excitation of 395 nm and 465 nm. The red emission band is stronger than the orange emission band. The intense emission band was detected for doping of 2.5 mol% concentration of Eu³⁺ ions. In addition, CIE color coordinate, color purity and color correlated temperature (CCT) were determined using color calculator. The above results suggested that the Eu3+-activated Na₃SrB₅O₁₀ glass samples have huge potential for lighting and display applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100815"},"PeriodicalIF":3.8,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179945","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":"Impact of concentration of Bi2O3 on gamma ray shielding efficiency of BaTiO3 composite ceramics","authors":"Rama Kumar Nodagala ,&nbsp;Tejeswara Rao Ponnada ,&nbsp;Balaji Rao Ravuri","doi":"10.1016/j.chphi.2025.100819","DOIUrl":"10.1016/j.chphi.2025.100819","url":null,"abstract":"<div><div>This study primary goal is to provide information on the structural changes and improved radiation shielding qualities of BaTiO₃ (barium titanate) ceramics that have been added to Bi₂O₃ (bismuth trioxide) compound, which is made using a solid-state reaction technique. The tetragonal perovskite structure of the BaTiO₃ ceramics was verified by both Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis before and after the addition of xBi₂O₃ at concentrations of <em>x</em> = 0,2,4,6, and 8 wt%. The FESEM technique was used to investigate the prepared samples morphological study. The results showed that as concentration enhanced, the grain size reduced from 49.4 nm to 43.1 nm, and the findings agreed with the XRD data. Radiation attenuation between photon energy range 356 keV to 1333 keV was estimated using prepared samples by scintillation detector NaI(TI) from radioactive sources such as 133_Ba, 60_Co, and 22_Na. An essential attenuation property is the mass attenuation coefficient (MAC), which is calculated using acquired linear attenuation coefficient (LAC) values. Other characteristics related to radiation shielding parameters such as mean free path (MFP), half-value layer (HVL), tenth-value layer (TVL), effective atomic number (Z_eff), effective electron density (N_eff), and effective conductivity (C_eff) were also assessed. The theoretical values were obtained from Phy-X/PSD software and compared with experimental values, and a slight difference was found between theoretical and experimental values. Finally, compound BaTiO₃-xBi₂O₃ with <em>x</em> = 8wt%, that is, the BTBi5 sample showed the highest shielding properties compared with other samples due to its high density after enhancing the Bi₂O₃ concentration.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100819"},"PeriodicalIF":3.8,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179946","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":"Synthesis and characterization of lithium transition orthosilicates Li2FexMn1-xSiO4 as cathode material","authors":"Ritesh Kumar ,&nbsp;A.L. Sharma ,&nbsp;R.K. Singh ,&nbsp;Arvind Kumar ,&nbsp;Pramod K. Singh ,&nbsp;M.Z.A. Yahya ,&nbsp;S.N.F. Yusuf ,&nbsp;Markus Diantoro ,&nbsp;Manoj K. Singh","doi":"10.1016/j.chphi.2025.100814","DOIUrl":"10.1016/j.chphi.2025.100814","url":null,"abstract":"<div><div>Recently, lithium metal orthosilicates Li₂FeSiO₄ and Li₂MnSiO₄ are attracted attention as a cathode material for Li-ion batteries. Here, Li₂Fe_xMn_1-xSiO₄ (<em>x</em> = 0.3, 0.5, 0.7) cathode materials are synthesized by using sol-gel method, and physically characterized via X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), and Energy dispersive X-ray (EDX). The FESEM images confirm the cubical shape particles in nanometers scale. The EDX mapping indicates the presence of iron, manganese, and silicates in different samples. The Li-ion batteries are assembled with gel polymer electrolyte PVdF-HFP/LiClO₄/EC-PC, and Li₂Fe_xMn_1-xSiO₄ (<em>x</em>=0.3, 0.5, 0.7) cathode and graphite anode. The assembled cells are electrochemically characterized by cyclic voltammetry (CV), and galvanostatic charge-discharge (GCD) techniques. It is observed that the oxidation and reduction peaks of the cells shifted as scan rate increases which indicate the charge transfers are diffusion controlled at the interface. The cell Li₂Fe_0.5Mn_0.5SiO₄//graphite offers highest discharge capacity∼220 mAh g⁻¹ at 1 mA cm⁻².</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100814"},"PeriodicalIF":3.8,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179480","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":"Manganese metal organic frame work assisted magnetic ionic liquid single crystal","authors":"Naima Sharmin,&nbsp;Md. Jahidul Islam","doi":"10.1016/j.chphi.2025.100816","DOIUrl":"10.1016/j.chphi.2025.100816","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This research focuses on the synthesis and characterization of a &lt;strong&gt;Metal-Organic Framework Assisted Ionic Liquid&lt;/strong&gt; (&lt;strong&gt;MOFIL&lt;/strong&gt;) with the chemical formula of [Mn(Cy)(R)&lt;sub&gt;2&lt;/sub&gt;]R·2H&lt;sub&gt;2&lt;/sub&gt;O; where, Cy is cyclam- (1,4,8,11-tetraazacyclotetradecane) and R is 4-tetradecyloxy benzoate- &lt;strong&gt;(&lt;/strong&gt;4-CH&lt;sub&gt;3&lt;/sub&gt;(CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;13&lt;/sub&gt;OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;COO&lt;sup&gt;-&lt;/sup&gt;). This novel ionic liquid crystal is synthesized in a multistep process. The first precursor compound ethyl 4-tetradecyloxy benzoate, 4-CH&lt;sub&gt;3&lt;/sub&gt;(CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;13&lt;/sub&gt;OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;COOC&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;5&lt;/sub&gt; (&lt;strong&gt;A&lt;/strong&gt;) is obtained from a reaction in between the ethyl 4‑hydroxy benzoate, 4-HOC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;COOC&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;5&lt;/sub&gt; and 1-bromotetradecane, CH&lt;sub&gt;3&lt;/sub&gt;(CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;13&lt;/sub&gt;Br. Precursor &lt;strong&gt;A&lt;/strong&gt; is further reacted with potassium hydroxide, KOH to yield the 2nd precursor a potassium salt of ethyl 4-tetradecyloxy benzoate, 4-CH&lt;sub&gt;3&lt;/sub&gt;(CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;13&lt;/sub&gt;OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;4&lt;/sub&gt;COOK (&lt;strong&gt;B&lt;/strong&gt;). Then the precursor &lt;strong&gt;B&lt;/strong&gt; is reacted with manganese chloride tetrahydrate, MnCl&lt;sub&gt;2&lt;/sub&gt;·4H&lt;sub&gt;2&lt;/sub&gt;O to synthesize the dinuclear Manganese (II) carboxylate intermediate compound, [Mn&lt;sub&gt;2&lt;/sub&gt;(R)&lt;sub&gt;4&lt;/sub&gt;(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;4&lt;/sub&gt;] (&lt;strong&gt;1&lt;/strong&gt;). Finally, the addition of cyclam to compound (&lt;strong&gt;1&lt;/strong&gt;) results in the targeted mononuclear &lt;strong&gt;MOFIL&lt;/strong&gt; compound with cyclam&lt;strong&gt;,&lt;/strong&gt; [Mn(Cy)(R)&lt;sub&gt;2&lt;/sub&gt;]R·2H&lt;sub&gt;2&lt;/sub&gt;O (&lt;strong&gt;2&lt;/strong&gt;). This article reports the synthetic procedure and structural elucidation of this &lt;strong&gt;MOFIL&lt;/strong&gt; compound (&lt;strong&gt;2&lt;/strong&gt;) along with its precursors (&lt;strong&gt;A&lt;/strong&gt; and &lt;strong&gt;B&lt;/strong&gt;) and intermediate (&lt;strong&gt;1&lt;/strong&gt;) compound by Fourier Transform Infra-Red (FTIR) spectroscopy, Ultraviolet- Visible (UV- Vis) spectroscopy, and single crystal X-ray crystallography. In addition, the magnetic, thermal, and optical studies of the final &lt;strong&gt;MOFIL&lt;/strong&gt; (&lt;strong&gt;2&lt;/strong&gt;) and its dinuclear intermediate compound (&lt;strong&gt;1&lt;/strong&gt;) are also presented. The dinuclear intermediate, (&lt;strong&gt;1&lt;/strong&gt;) having a higher melting temperature around 150 °C and no development of optical texture as observed by Optical Polarizing Microscope (OPM) and Differential Scanning Calorimetric (DSC) data; doesn't fulfil the criteria of being a &lt;strong&gt;MOFIL&lt;/strong&gt;. In contrast, the mononuclear final compound, (&lt;strong&gt;2&lt;/strong&gt;) with cyclam, is crystallized in triclinic system, showing distorted octahedral N4O2 geometry around a mononuclear &lt;em&gt;d&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt; Mn(III) centre; that is further evidenced by it's µ&lt;sub&gt;eff&lt;/sub&gt; value of 4.6 BM., calculated from room temperature magnetic susceptibility measurement. Compound (&lt;strong&gt;2&lt;/strong&gt;) is thermally stable (T&lt;sub&gt;dec&lt;/sub&gt;, 242 °C) according to Thermogravimetric ","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100816"},"PeriodicalIF":3.8,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179612","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 droplet based triboelectric nanogenerators (DB-TENGs) using lead free KNN-PVDF nanocomposite","authors":"Babita Sharma ,&nbsp;Reema Gupta ,&nbsp;Anjali Sharma ,&nbsp;Arijit Chowdhuri ,&nbsp;Monika Tomar","doi":"10.1016/j.chphi.2025.100813","DOIUrl":"10.1016/j.chphi.2025.100813","url":null,"abstract":"<div><div>A highly efficient triboelectric energy harvesting system has been developed in the current work utilizing sheets of potassium sodium Niobate - polyvinyledene fluoride (KNN-PVDF) composite material. These composite sheets were prepared with different weight percentages of KNN (ranging from 10 % to 50 %) using the solution casting method to investigate the effect of KNN composition on structural and morphological properties. The XRD spectra confirms the orthorhombic phase of KNN in PVDF and well define linkages between KNN and PVDF is confirmed by the SEM images. The prepared sheets were further utilized for the application of Droplet based triboelectric nanogenerator (DB-TENG). It was found that the KNN-PVDF composite with 20 % KNN concentration exhibited an open circuit voltage of 1.56 V and short circuit current of 9.91 × 10 ⁻⁶ A at a slope angle of 60° with NaCl concentration of 0.6 M in water, which corresponds to the molarity of ocean waves. The obtained results demonstrate the possible use of KNN-PVDF composite sheets for energy harvesting using sea waves.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100813"},"PeriodicalIF":3.8,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179944","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":"Creation of novel solid-state PSII fuel cells without platinum anodes and determination of optimal anode composition","authors":"Hitoki Semizo,&nbsp;Haruyoshi Oshima,&nbsp;Yusuke Takahashi,&nbsp;Shoma Nishizaki,&nbsp;Yasumitsu Matsuo,&nbsp;Hinako Kawakami","doi":"10.1016/j.chphi.2025.100820","DOIUrl":"10.1016/j.chphi.2025.100820","url":null,"abstract":"<div><div>Solid-state PSII fuel cells fueled by photosynthetic reactions have the potential to be next-generation energy devices, but currently, they cannot generate sufficient power without a platinum catalyst, and the mediators for smooth proton transport in solid-state PSII fuels are not yet clear. In this study, a novel solid-state PSII fuel cell without a platinum catalyst was fabricated by combining PSII fuel and chitin electrolyte. As a result, high power was successfully obtained even without platinum. The solid-state PSII fuel cell was found to achieve the highest power density when using solid fuel with 8.5 <span><math><mo>×</mo></math></span> 10^–1 mg of chlorophyll a (Chl-a) per 1 g of chitin. This result suggests that photosynthetic proton generation reactions are important for the power generation properties of solid-state PSII fuel cells. Furthermore, it was also found that phosphate buffer acts as a mediator of proton transport in PSII fuels and that the optimal molar ratio of phosphate buffer, chitin, and Chl-a for power generation in solid-state PSII fuel cells is 1 mol: 2 mol: 0.5 mmol.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100820"},"PeriodicalIF":3.8,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179481","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":"Repurposing antiviral drugs targeting the PARP-1 and HER2 pathways with multifaceted impacts through integrated network analysis and molecular mechanics","authors":"Uma Maheshwari Mugundan ,&nbsp;Praveen Sekar ,&nbsp;Rajanandh Muhasaparur Ganesan","doi":"10.1016/j.chphi.2024.100812","DOIUrl":"10.1016/j.chphi.2024.100812","url":null,"abstract":"<div><div>This study investigates the anticancer potential of existing anti-viral drugs using a comprehensive suite of computational methods. A dataset of 76 antiviral drugs was prepared and optimized for analysis. Through the application of network pharmacology, gene ontology, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, this study identified Human Epidermal Growth Factor Receptor 2 (HER2) and Poly [ADP ribose] polymerase 1(PARP-1) as key targets involved in the molecular pathways associated with breast cancer. Protein sequence alignment further revealed conserved and semi-conserved amino acid regions, including residues such as Arginine (ARG), Aspartic acid (ASP), and Phenylalanine (PHE), offering valuable insights into the structural characteristics of the target proteins. Molecular docking studies were performed to evaluate drug-receptor interactions, leading to the selection of promising candidates: Fostemsavir, Efavirenz, Doravirine, and Didanosine for HER2, and Efavirenz, Lopinavir, Fostemsavir, and Elvitegravir for PARP-1. The binding affinities observed were -7.92 Kcal/mol for HER2 and -8.08 Kcal/mol for PARP-1 for Efavirenz, and -8.17 Kcal/mol for HER2 and -7.91 Kcal/mol for PARP-1 for Fostemsavir. Subsequent molecular dynamics simulations, conducted over 200 ns, assessed the stability of these drug-protein complexes. Binding free energy was calculated using Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) methods, reinforcing the stability and efficacy of the selected compounds followed by entropy calculation using Normal mode analysis done for Efavirenz complexes. Results of this study demonstrated that Efavirenz exhibits strong binding and notable potential as HER2 and PARP-1 inhibitors. Efavirenz demonstrated effectiveness against both targets, emphasizing its potential and showcasing drug repurposing as a promising strategy in cancer therapy development.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100812"},"PeriodicalIF":3.8,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179613","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":"Pharmacophore-based virtual screening for identification of marine sponge bioactive compound inhibitors against Alzheimer's disease","authors":"Suruthi SS ,&nbsp;Prashanth KK ,&nbsp;Baskaran A","doi":"10.1016/j.chphi.2024.100805","DOIUrl":"10.1016/j.chphi.2024.100805","url":null,"abstract":"<div><div>Alzheimer's disease is a hereditary neurodegenerative disease that occurs sporadically and causes amnestic cognitive impairment. Traditional drug discovery methods have faced challenges in this regard, leading researchers to explore natural products as potential therapeutics. Marine sponges are rich in diverse range of bioactive compounds with promising biological activities. In this study, AChE, SLC6A4, 5-HT1A, TrkB, and GABA are chosen as the target proteins, which focuses on ache, serotonin, GABA, and neurotropic pathways. A bioactive compound library from marine sponges was prepared by retrieving a list from the CMNP database. The compounds were screened using a chronological index and Drug likeness rules where 2,504 compounds were filtered out based on their molecular weight and the selected compounds undergone secondary screening using pharmacology filters to assess their absorption, distribution, metabolism, and excretion (ADME) properties. Virtual screening was performed using PyRx with selected target proteins. Four compounds namely Xestosaprol D, Xestosaprol E, Xestosaprol J, and 14, 15-dihydroxymethyl Xestoquinone were found to interact with all the chosen protein. Among 4 compounds, Xestosaprol J showed better binding energy of -7.7, -9.9, -8.4, -9.2, and -8.1 kcal/mol. Further, the best interacting AchE-Xestosaprol J complex along with standard AchE Agonist Donepezil was subjected to Molecular dynamics simulation and analysis, which maintained its stability between 65 and 85 ns with RMSD value ranging between 0- 3.5 Å in the virtual biological environment. Overall, Xestosaprol J showed better physicochemical and ADME properties, suggesting their potential as drug candidates, but further investigations are needed to determine their specific biological activities <em>in-vitro</em>.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100805"},"PeriodicalIF":3.8,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179482","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":"Hot melt extrusion assisted additive manufacturing of mixed polymeric 3D printed metoprolol succinate extended-release tablets for controlled oral drug delivery","authors":"Shubham Ghatole ,&nbsp;Jannu Dilip ,&nbsp;Makka Krupali Ashokbhai ,&nbsp;Himanshu Vishwakarma ,&nbsp;Subham Banerjee ,&nbsp;Santanu Kaity","doi":"10.1016/j.chphi.2024.100811","DOIUrl":"10.1016/j.chphi.2024.100811","url":null,"abstract":"<div><div>This study introduces an innovative methodology for fabricating extended-release metoprolol succinate (MS) tablets through the integration of Soluplus® and hydroxypropyl methylcellulose acetate succinate (HPMCAS) polymers, employing hot-melt extrusion (HME) and additive manufacturing technology. A carefully optimized polymer-plasticizer combination facilitated the production of extrudable filaments, which were subsequently used in three-dimensional printing (3DP) tablets via fused deposition modeling (FDM). The filaments were comprehensively characterized using tensile strength assessment, Fourier-transform infrared spectroscopy (FT-IR), and X-ray diffraction (XRD). At the same time, micro-computed tomography (µCT) provided detailed analysis of the 3D-printed tablets. Filaments incorporating 10 % w/w citric acid as a plasticizer exhibited enhanced mechanical robustness, with tensile strength reaching 5.19 N, strain elongation of 29.2 %, and was found suitable for the fabrication of tablet dosage form with acceptable quality. Drug release , assessed in phosphate buffer at pH 6.8, revealed a controlled release profile, with 70 % of the active pharmaceutical ingredient (API) released over 6 h These results show the promise of using such techniques as platform technology for delivering similar categories of APIs. This developmental pathway can also be used for the fabrication of personalized medicines with adjustable drug release profiles.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100811"},"PeriodicalIF":3.8,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177872","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":"DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications","authors":"I.A. Tabet Djeudi ,&nbsp;G.W. Ejuh ,&nbsp;P.F. Bissi Nyandou ,&nbsp;Oumaima Douass ,&nbsp;A. Teyou Ngoupo ,&nbsp;C.C. Fonkem ,&nbsp;Y. Tadjouteu Assatse ,&nbsp;R.A. Yossa Kamsi ,&nbsp;J.M.B. Ndjaka ,&nbsp;Bilel Mehnen","doi":"10.1016/j.chphi.2024.100810","DOIUrl":"10.1016/j.chphi.2024.100810","url":null,"abstract":"<div><div>This study employed density functional theory (DFT) to explore the co-doping effects of single-walled carbon nanotubes (SWCNTs) with boron, aluminum, and gallium. The B3LYP functional, combined with the 6–31G(d) basis set, was applied to examine the impact of double doping effects on the electronic, optoelectronic, non-linear optical, absorption, transport, and thermodynamic properties of SWCNTs. Our results reveal that doping significantly reduces the energy gap from 2.209 eV in undoped SWCNTs to 0.967 eV, 0.975 eV, and 1.050 eV for boron, gallium, and aluminum-doped SWCNTs, respectively. Transport properties indicate that SWCNTs exhibit excellent charge transporters, with doping enhancing electron transport capacity while reducing hole transport capacity. Among the doped SWCNTs, boron-doped SWCNTs exhibited the highest reactivity. Our analysis of non-linear optical properties reveals that these materials are promising candidates for non-linear optics (NLO) and electronic applications, boasting first-order hyperpolarizability values surpassing those of urea. Absorption spectrum analysis indicates that pure SWCNTs exhibit maximum absorption in the near-ultraviolet region at 354.811 nm. After doping, a bathochromic shift occurs, resulting in absorption in the visible and infrared regions with wavelengths of 710.750 nm, 1612.056 nm, and 1643.469 nm for SWCNT/2B, SWCNT/2Al, and SWCNT/2Ga, respectively. Thermodynamic property analysis demonstrates that SWCNT/2Ga is the most thermodynamically stable, suggesting it can be synthesized effectively. These findings demonstrate that co-doping SWCNTs with boron, aluminum, and gallium not only enhances their electronic, optical, and transport properties but also establishes them as ideal candidates for advanced building technologies. Their potential applications include integration into energy-efficient photovoltaic systems, high-performance optical devices, and next-generation photonic materials. This extends to the fabrication of devices such as OLEDs, lasers, optical detectors, and optical fibers.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100810"},"PeriodicalIF":3.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179617","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}