jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shehab Shousha | Benjamin Beeler | Larry K. Aagesen | Geoffrey Beausoleil | Maria A. Okuniewski
Source: Journal of Nuclear Materials (article, 2024-08-02)
Field: Materials Science — Materials Chemistry

First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport Lanthanide ; Vacancy defect ; Density functional theory ; Diffusion ; Binding energy ; Chemistry ; Thermodynamics ; Materials science ; Zirconium ; Chemical physics ; Crystallography ; Computational chemistry ; Atomic physics ; Inorganic chemistry Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Molten salt chemistry and electrochemical processes
Authors: Hui-Dong Qian | Meiying Xing | Jingzhi Han | Dong Liang | Zhongchong Lin | Yunqiao Wang | F. Liu | Pengyu Zhang | Tao Zhu | Guang Tian | Qing Xu | Changming Fang | Shunquan Liu | Wenyun Yang | E. Niu | Daoyan Cai | Xiao-Lei Rao | Jinbo Yang | Yingchang Yang
Source: Journal of Alloys and Compounds (article, 2024-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of hydrogen pretreatment on the nitridation, microstructure, and magnetic properties of Sm2Fe17N3 Microstructure ; Materials science ; Hydrogen ; Metallurgy ; Chemistry ; Chemical engineering ; Engineering Magnetic Properties of Alloys ; Magnetic and transport properties of perovskites and related materials ; Hydrogen Storage and Materials
Authors: Karim H Hassan | Hany Akeel Al-Hussaniy | Amjad I. Oraibi | Mohammed Bashar Al-Qazzan | Hala Younis Zainee | Karim Al-Jashamy | Mustafa Mohammed Ali Hussein
Source: Salud Ciencia y Tecnología - Serie de Conferencias (article, 2024-12-23)
Field: Chemistry — Organic Chemistry

Thermodynamic and Kinetic Assessment of Cobalt II Adsorption Using Green Synthesized NiO/γ-Al2O3 Nanoparticles Introduction: Disposal of heavy metals into the water as a result of industrial development might cause a threat Health and the environment. aim of this study was to assess the uptake of Co2+ from aqueous solutions via NiO/ γ-Al2O3 nano catalysts. Methods: The main variables that affect the percentage of metal removal were assessed. It took about 50 minutes to attain equilibrium for the elimination of Co+2 ions. It was discovered that raising the adsorbate concentration and increasing the surface weight somewhat lowered the removal of cobalt ions. Results: The removal of cobalt ions was shown to depend on temperature,due to ecothermic natural of this prosess increasing temperature associated with decrease the elemination . Conclusions: The adsorption seems to be spontaneous, exothermic, and less random according to calculated values of the thermodynamic functions (∆G, ∆H, and ∆S) of the adsorption. After the data were fitted into a number of kinetic models, including the Elovich model, pseudo-first order, pseudo-second order, and intraparticle diffusion equations, it was discovered that the pseudo-second-order model performed the best at describing the adsorption, with a high correlation factor (R2). Adsorption ; Cobalt ; Exothermic reaction ; Diffusion ; Aqueous solution ; Metal ions in aqueous solution ; Catalysis ; Non-blocking I/O ; Kinetic energy ; Chemistry ; Thermodynamics ; Metal ; Ion ; Inorganic chemistry ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Physics Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Vincent O. Adimula | Nafisat D. Oyekola | Abdullahi F. Oniye | Mercy O. Bamigboye | Emmanuel Adeniyi | Adeyemi D. Obafemi
Source: Discover Chemistry. (article, 2024-10-04)
Field: Chemistry — Inorganic Chemistry

Design of a Nickel mixed-ligand coordination compound for the removal of pollutant dye, methyl orange, from water We report the uptake of methyl orange (MO) dye from aqueous solution by a synthesized Ni(II) complex. Characterization of the complex was achieved by powder X-ray diffraction (PXRD) analysis, Fourier transform infrared (FTIR) spectroscopy, Brunauer–Emmett–Teller (BET) analysis, and Scanning Electron Microscopy (SEM). BET surface area values were observed to be 252.450 m2 g−1 before adsorption and 242.260 m2 g−1 after adsorption. SEM micrographs showed a change in the morphology of the compound after adsorption. Adsorption experiments carried out at different conditions of dye concentration, pH of dye solution, contact time, dosage and temperature showed that the adsorption data best fits the Freundlich Isotherm with an R2 value of 0.9532 and adsorption process followed the pseudo-second-order kinetics equation (R2 = 0.9898). Methyl orange ; Nickel ; Chemistry ; Pollutant ; Orange (colour) ; Ligand (biochemistry) ; Photochemistry ; Environmental chemistry ; Organic chemistry ; Catalysis ; Biochemistry ; Receptor ; Food science Metal-Organic Frameworks: Synthesis and Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Adriana Stoski | Bruno Rafael Machado | Bruno H. Vilsinski | Lee Marx Gomes de Carvalho | Edvani C. Muniz | Carlos Almeida
Source: Materials (article, 2024-06-20)
Field: Materials Science — Polymers and Plastics

New Methodology for Modifying Sodium Montmorillonite Using DMSO and Ethyl Alcohol Modified clays with organic molecules have many applications, such as the adsorption of pollutants, catalysts, and drug delivery systems. Different methodologies for intercalating these structures with organic moieties can be found in the literature with many purposes. In this paper, a new methodology of modifying Sodium Montmorillonite clays (Na-Mt) with a faster drying time was investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), BET, and thermogravimetric analysis (TG and DTG). In the modification process, a mixture of ethyl alcohol, DMSO, and Na-Mt were kept under magnetic stirring for one hour. Statistical analysis was applied to evaluate the effects of the amount of DMSO, temperature, and sonication time on the modified clay (DMSO-SMAT) using a 2<sup>3</sup>-factorial design. XRD and FTIR analyses showed the DMSO intercalation into sodium montmorillonite Argel-T (SMAT). An average increase of 0.57 nm for the interplanar distance was found after swelling with DMSO intercalation. BET analysis revealed a decrease in the surface area (from 41.8933 m<sup>2</sup>/g to 2.1572 m<sup>2</sup>/g) of Na-Mt when modified with DMSO. The porosity increased from 1.74 (SMAT) to 1.87 nm (DMSO-SMAT) after the application of the methodology. Thermal analysis showed a thermal stability for the DMSO-SMAT material, and this was used to calculate the DMSO-SMAT formula of Na[Al<sub>5</sub>Mg]Si<sub>12</sub>O<sub>30</sub>(OH)<sub>6</sub> · 0.54 DMSO. Statistical analysis showed that only the effect of the amount of DMSO was significant for increasing the interlayer space of DMSO-SMAT. In addition, at room temperature, the drying time of the sample using this methodology was 30 min. Montmorillonite ; Thermogravimetric analysis ; Intercalation (chemistry) ; Fourier transform infrared spectroscopy ; Materials science ; Thermal stability ; Nuclear chemistry ; Sodium ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Metallurgy ; Composite material Polymer Nanocomposites and Properties ; Clay minerals and soil interactions ; Hydrogels: synthesis, properties, applications
Authors: Ghasem Marandi | Ali Hassanzadeh
Source: Scientific Reports (article, 2024-04-11)
Field: Materials Science — Materials Chemistry

The rapid synthesis of 1,10-phenanthroline-5,6-diimine (Phendiimine) and its fascinating photo-stimulated behavior Here, for the first time, we report synthesis of 1,10-phenanthroline-5,6-diimine (Phendiimine) based on an acid catalysed SN<sub>2</sub> reaction of 1,10-phenanthroline-5,6-dione and 2-picolylamine in EtOH as a solvent. The synthesized Phendiimine molecule showed excellent photo-sensitivity against visible light, together with photoluminescence in both water and ethanol and also, it showed electrochemical activity with Fe electrode in ethanol and H<sub>2</sub>SO<sub>4</sub> solution. Tauc plot also showed Phendiimine is a direct band-gap semiconductor. The hot-point probe test also showed that it is a n-type semiconductor. The UV-vis. absorption maximum shift in two solvents (water and ethanol) demonstrates the solvatochromism behavior of the molecule. The practical significance of this work and its guiding implication for future related research can be outlined as follows. Based on the results obtained, it appears that the Phendiimine molecule could revolutionize the medical field, potentially in the design of artificial eyes, increasing the yield of photovoltaic cells through enhanced heat transfer, improving computers and industrial photo-cooling systems, serving as photo-controller in place of piezoelectric devices, functioning as electronic opt couplers, controlling remote lasers, changing convection in photothermal heaters, designing miniaturized real photo-stimulated motors, creating photo or thermal switches through spin crossover complexes, developing electronic light-dependent resistance (LDR) devices, constructing X-ray and gamma-ray detectors, designing intelligent clothing, creating photo dynamic tumour therapy (PDT) complexes, singlet fission materials in solar cells and more. Photothermal therapy ; Materials science ; Optoelectronics ; Photochemistry ; Phenanthroline ; Photoluminescence ; Semiconductor ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Hipólito Carbajal-Morán | Javier Francisco Márquez Camarena | Carlos Abel Galvan Maldonado | Rosa Haydeé Zárate-Quiñones
Source: Ecological Engineering & Environmental Technology (review, 2024-12-30)
Field: Materials Science — Materials Chemistry

Advances in wastewater remediation using functionalized metallic and semiconductor nanomaterials: A systematic review The increasing scarcity of water resources has driven the need for innovative solutions for wastewater reclamation using different nanomaterials.The purpose of the research was to establish the progress of wastewater remediation using functionalized metallic and semiconductor nanomaterials.A systematic review was carried out following the preferred reporting items for systematic reviews and meta-analyses (PRISMA) methodology with a search comprised between the years 2010 to 2024, from which 50 scientific articles were selected that met inclusion and exclusion criteria.Magnetic, noble, and chalcogenide metallic nanomaterials, as well as semiconductor nanomaterials, were considered.As an advance it was reported that the most efficient nanomaterial in the recovery of contaminated water is ZnO that when functionalized has high adsorption capacity of several heavy metals ions (Cd 2+ , Hg 2+ and Pb 2+ ), being reusable for several cycles; for its part, functionalized CuO is highly efficient in the adsorption of Ni and Cd having an efficiency of 99.16%; another advance found is the use of magnetic nanoparticles Fe 3 O 4 and Fe 2 O 3 for specific adsorption of heavy metal ions with efficiencies above 99%, and with significant reusability with magnetic desorption methods; for adsorption of dyes and colorants the compound CoFeO reaches efficiencies of 98.6% for methylene blue and 95.3% for rhodamine B; semiconducting nanomaterials such as TiO 2 stand out in the degradation of organic pollutants by photocatalysis, managing to remove up to 95% of dyes and pesticides; finally, advanced functionalization techniques, such as the use of L-cysteine in Au nanoparticles, have enabled the rapid detection of heavy metals through color changes in plasmons.It is concluded that these advances not only improve efficiency in the remediation of water contaminated by heavy metals, dyes, colorants, and organic and inorganic pollutants in general but also promote sustainability through the repeated use of nanomaterials, which reduces costs and minimizes environmental impact. Nanomaterials ; Environmental remediation ; Materials science ; Nanotechnology ; Contamination Advanced Nanomaterials in Catalysis
Authors: Mohamed M. Khamis | Abeer S. Elsherbiny | Ibrahim A. Salem | Marwa A. El‐Ghobashy
Source: Scientific Reports (article, 2024-08-27)
Field: Chemistry — Organic Chemistry

Copper supported Dowex50WX8 resin utilized for the elimination of ammonia and its sustainable application for the degradation of dyes in wastewater To obtain high efficient elimination of ammonia (NH<sub>4</sub><sup>+</sup>) from wastewater, Cu(II), Ni(II), and Co(II)) were loaded on Dowex-50WX8 resin (D-H) and studied their removal efficiency towards NH<sub>4</sub><sup>+</sup> from aqueous solutions. The adsorption capacity of Cu(II)-loaded on D-H (D-Cu<sup>2+</sup>) towards NH<sub>4</sub><sup>+</sup> (q<sub>e</sub> = 95.58 mg/g) was the highest one compared with that of D-Ni<sup>2+</sup> (q<sub>e</sub> = 57.29 mg/g) and D-Co<sup>2+</sup> (q<sub>e</sub> = 43.43 mg/g). Detailed studies focused on the removal of NH<sub>4</sub><sup>+</sup> utilizing D-Cu<sup>2+</sup> were accomplished under various experimental conditions. The pseudo-second-order kinetic model fitted well the adsorption data of NH<sub>4</sub><sup>+</sup> on D-Cu<sup>2+</sup>. The non-linear Langmuir model was the best model for the adsorption process, producing a maximum equilibrium adsorption capacity (q<sub>max</sub> = 280.9 mg/g) at pH = 8.4, and 303 K in less than 20 min. The adsorption of NH<sub>4</sub><sup>+</sup> onto D-Cu<sup>2+</sup> was an exothermic and spontaneous process. In a sustainable step, the resulting D-Cu(II)-ammine composite from the NH<sub>4</sub><sup>+</sup> adsorption process displayed excellent catalytic activity for the degradation of aniline blue (AB) and methyl violet 2B (MV 2B) dyes utilizing H<sub>2</sub>O<sub>2</sub> as an eco-friendly oxidant. Adsorption ; Langmuir adsorption model ; Chemistry ; Ammonia ; Aniline ; Aqueous solution ; Wastewater ; Nuclear chemistry ; Copper ; Langmuir ; Degradation (telecommunications) ; Exothermic process ; Catalysis ; Industrial wastewater treatment ; Exothermic reaction ; Inorganic chemistry ; Organic chemistry ; Environmental engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Photocatalysis Techniques
Authors: Susanna Navarro | Andreu Andrio | Marta Díaz-Caballero | Salvador Ventura | Vicente Compañ
Source: Nanoscale Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Harnessing prion-inspired amyloid self-assembly for sustainable and biocompatible proton conductivity Protein-based materials have emerged as promising candidates for proton-conducting biomaterials. Therefore, drawing inspiration from the amino acid composition of prion-like domains, we designed short self-assembling peptides incorporating the (X-Tyr) motif, with X representing Asn, Gly and Ser, which form fibrillar structures capable of conducting protons. In this study, we conducted an analysis of the conductivity capacity of these fibers, with a focus on temperature and frequency dependence of conductivity. The loss tangent curves data and the electrode polarization model with the Debye approximation were employed to calculate transport properties, including conductivity, diffusivity, and density of charge carriers. Results revealed the prion-like fibers can transport protons more efficiently than biomaterials and other synthetic proton conducting materials, and that a significant increase in conductivity is observed with fibrillar orientations. The temperature dependence of conductivity of the peptides, measured in wet conditions, showed conductivities following the trend <i>σ</i>(NY7) < <i>σ</i>(GY7) < <i>σ</i>(SY7), in all the range of temperatures studied. The Arrhenius behavior, and the activation energy associated with conductivity followed the trend: <i>E</i><sub>act</sub> (SY7) = 8.2 ± 0.6 kJ mol<sup>-1</sup> < <i>E</i><sub>act</sub> (GY7) < 13 ± 5 kJ mol<sup>-1</sup> < <i>E</i><sub>act</sub> (NY7) = 31 ± 7 kJ mol<sup>-1</sup>, in different range of temperatures depending of the peptide. Furthermore, the diffusion coefficient correlated with increasing temperature in GY7 and SY7 fibers for temperatures compress between 20 °C and 80 °C, while NY7 only below 60 °C. However, it is noteworthy that the diffusivity observed in the SY7 peptide is lower, compared to GY7 and NY7 presumably due to its enlarged length. This observation can be attributed to two factors: firstly, the higher conductivity values observed in SY7 compared to GY7 and NY7, and secondly, to the value of relation observed of cations present in the peptide SY7 compared with GY7 and NY7, which in turn is dependent on temperature. In light of these findings, we envision our prion-inspired nanofibers as highly efficient proton-conducting natural biopolymers that are both biocompatible and biodegradable. These properties provide the opportunity for the development of next-generation bioelectrical interfaces and protonic devices. Conductivity ; Proton ; Materials science ; Biocompatible material ; Thermal diffusivity ; Chemical physics ; Debye ; Polarization (electrochemistry) ; Chemistry ; Physical chemistry ; Physics ; Thermodynamics ; Organic chemistry ; Biomedical engineering Supramolecular Self-Assembly in Materials ; Prion Diseases and Protein Misfolding ; Alzheimer's disease research and treatments
Authors: Adrián Camilo Rodríguez-Ararat | Yasser Hayek-Orduz | Andrés Montalvo Vásquez | Felipe Sierra-Hurtado | María-Francisca Villegas-Torres | Paola A. Caicedo-Burbano | Luke E. K. Achenie | Andrés Fernando González Barrios
Source: Metabolites (article, 2024-09-26)
Field: Chemistry — Organic Chemistry

Non-Nucleoside Lycorine-Based Analogs as Potential DENV/ZIKV NS5 Dual Inhibitors: Structure-Based Virtual Screening and Chemoinformatic Analysis Dengue (DENV) and Zika (ZIKV) virus continue to pose significant challenges globally due to their widespread prevalence and severe health implications. Given the absence of effective vaccines and specific therapeutics, targeting the highly conserved NS5 RNA-dependent RNA polymerase (RdRp) domain has emerged as a promising strategy. However, limited efforts have been made to develop inhibitors for this crucial target. In this study, we employed an integrated in silico approach utilizing combinatorial chemistry, docking, molecular dynamics simulations, MM/GBSA, and ADMET studies to target the allosteric N-pocket of DENV3-RdRp and ZIKV-RdRp. Using this methodology, we designed lycorine analogs with natural S-enantiomers (LYCS) and R-enantiomers (LYCR) as potential inhibitors of non-structural protein 5 (NS5) in DENV3 and ZIKV. Notably, 12 lycorine analogs displayed a robust binding free energy (<-9.00 kcal/mol), surpassing that of RdRp-ribavirin (<-7.00 kcal/mol) along with promising ADMET score predictions (<4.00), of which (LYCR728-210, LYCS728-210, LYCR728-212, LYCS505-214) displayed binding properties to both DENV3 and ZIKV targets. Our research highlights the potential of non-nucleoside lycorine-based analogs with different enantiomers that may present different or even completely opposite metabolic, toxicological, and pharmacological profiles as promising candidates for inhibiting NS5-RdRp in ZIKV and DENV3, paving the way for further exploration for the development of effective antiviral agents. Lycorine ; Virtual screening ; Chemistry ; Pharmacology ; Medicine ; Pharmacophore ; Stereochemistry Chemical synthesis and alkaloids ; Computational Drug Discovery Methods ; Alkaloids: synthesis and pharmacology
Authors: Ryan Kingsbury | Michael Baird | Junwei Zhang | Hetal D. Patel | Miranda J. Baran | Brett A. Helms | Eric M.V. Hoek
Source: ChemRxiv (preprint, 2024-02-12)
Field: Chemistry — Electrochemistry

Kinetic barrier networks reveal rate limitations in ion selective membranes While polymer membranes are used to remove salts from environmental and industrial electrolytes, it remains a significant challenge to engineer them to isolate a single dissolved species from complex mixtures, which is important for lithium mining, battery and magnet recycling, and microelectronics. Underpinning this challenge has been a lack of understanding of rate-limiting mechanisms in selective ion transport. Here, we show that hydrated ions exhibit higher free energies of activation when crossing solution–membrane interfaces (i.e., partitioning) than when diffusing through polymers, which challenges historical assumptions embedded in widely used models of membrane performance. We further articulate a framework benchmarked with quantitative capabilities for predicting how functionality within polymer membranes or at their surfaces affects the selectivity towards individual dissolved species. Membrane ; Ion ; Kinetic energy ; Chemical physics ; Chemistry ; Materials science ; Physics ; Classical mechanics ; Biochemistry Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Aleksandr A. Drannikov | Е. А. Блинова | A. V. Korel | А. Г. Самохин | Polina I. Dubovskaya | Daria V. Lazurenko | E. O. Zemlyakova | Alexander V. Pestov | Ekaterina A. Litvinova
Source: Chimica Techno Acta (article, 2024-11-22)
Field: Chemistry — Analytical Chemistry

Novel biosorbents based on carboxyethyl chitosan for Allura Red dye contaminated water treatment Low biodegradability of several dyes leads to their accumulation in water, causing ecological and health damage. The adsorption and, in particular, biosorption processes are widely applied for the wastewater treatment. This article presents the first comparative study of the Allura red dye removal under neutral pH at 25 oC applying novel biosorbents: carboxyethyl chitosan hydrogel (CEC) and cryogel of carboxyethyl chitosan cross-linked with butanediol-1,4 diglycidyl ether (DEB-CEC). The gels were synthesized in “green” manner, and the characterization revealed porous structure and high swelling for both biopolymer compositions, which are the properties important for adsorption. The kinetic studies demonstrated that the adsorption rate for DEB-CEC is better represented by pseudo-second-order, while CEC followed better pseudo-first-order kinetics. The adsorption isotherm of Allura Red suited the Temkin model for both samples, with the maximum adsorption capacity of 22.523 mg/g (45.4 μmol/g) and 10.482 mg/g (21.1 μmol/g) for CEC and DEB-CEC, respectively. The results demonstrated that CEC and DEB-CEC polymers can be used as biodegradable and eco-friendly biosorbents for Allura Red dye removal from aqueous solutions, making these biosorbents promising for wastewater treatment and prevention of the azo-dye environmental pollution. Chitosan ; Contaminated water ; Chemistry ; Contamination ; Environmental chemistry ; Environmental science ; Biology ; Ecology ; Organic chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions