jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mamta Dagar | Asit K. De | Zhou Lü | Ellen M. Matson | Agnes E. Thorarinsdottir
Source: ACS Materials Au (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Implications of Charge and Heteroatom Dopants on the Thermodynamics and Kinetics of Redox Reactions in Keggin-Type Polyoxometalates The utilization of polyoxometalate-based materials is largely dictated by their redox properties. Detailed understanding of the thermodynamic and kinetic efficiency of charge transfer is therefore essential to the development of polyoxometalate-based systems for target applications. Toward this end, we report electrochemical studies of a series of heteroatom-doped Keggin-type polyoxotungstate clusters [PW<sub>12</sub>O<sub>40</sub>]<sup>3-</sup> (<b>PW</b> <sub><b>12</b></sub> ), [VW<sub>12</sub>O<sub>40</sub>]<sup>3-</sup> (<b>V</b> <sub><b>in</b></sub> <b>W</b> <sub><b>12</b></sub> ), [P(VW<sub>11</sub>)O<sub>40</sub>]<sup>4-</sup> (<b>PV</b> <sub><b>out</b></sub> <b>W</b> <sub><b>11</b></sub> ), and [V(VW<sub>11</sub>)O<sub>40</sub>]<sup>4-</sup> (<b>V</b> <sub><b>in</b></sub> <b>V</b> <sub><b>out</b></sub> <b>W</b> <sub><b>11</b></sub> ) to elucidate the role of the identity and spatial location of heteroatoms and overall cluster charge on the rate constants of electron transfer and redox reaction entropies. Electrochemical analyses of the polyoxotungstates reveal that the kinetics of electron transfer for W-based redox processes change as a function of the redox activity of the heteroatom, whereas the spatial location of the heteroatom dopant does not significantly impact the electrokinetics. Variable temperature cyclic voltammetry measurements in organic solutions containing noncoordinating electrolyte ions establish that redox reaction entropies are primarily dictated by the overall charge of the clusters. Specifically, the redox entropy exhibits a good linear relationship with the dielectric continuum function <i>Z</i> <sub>ox</sub> <sup>2</sup> - <i>Z</i> <sub>red</sub> <sup>2</sup> (<i>Z</i> <sub>ox</sub> = charge of oxidized species, <i>Z</i> <sub>red</sub> = charge of reduced species). Finally, our experimental data do not show a prominent correlation between the kinetics of electron transfer and redox entropy, implying that the charge-transfer kinetics are not solely governed by structural reorganization. Taken together, these results highlight how structural and electronic parameters can influence the kinetics and thermodynamics of charge transfer in polyoxotungstates and provide insights into the design of polyoxometalate compounds with target redox properties. Heteroatom ; Redox ; Kinetics ; Dopant ; Charge (physics) ; Thermodynamics ; Chemistry ; Charge exchange ; Materials science ; Chemical physics ; Computational chemistry ; Inorganic chemistry ; Doping ; Physics ; Ion ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: Mehmet Buğdaycı | Serkan Başlayıcı | Ozan Çoban | Faruk Kaya
Source: Journal of the Australian Ceramic Society (article, 2024-07-25)
Field: Materials Science — Ceramics and Composites

Self-propagating high temperature synthesis (SHS) of ZrC-TiC nanocomposites: Comparison of Mg and Al reductant usage and process optimization Abstract This study investigated the production of ZrC-TiC composite nanopowders by SHS process in TiO 2 -ZrO 2 -C-Mg/Al systems. Mg and Al charge stoichiometries and composite charge stoichiometries were optimized for SHS processes. The most precise procedural stages were identified for refining the SHS product; acid concentrations were optimized for Mg usage and an innovative chemical method was developed to eliminate and/or decrease the amount of Al 2 O 3 by-product, enabling the utilization of Al. Thermochemical simulations were conducted for thermodynamic evaluations (adiabatic temperature and specific heat) and characterizations were performed by XRD and SEM-EDS analysis. The findings indicated that utilizing both reductants allowed for the synthesis of ZrC-TiC-(Al 2 O 3 ) particles that have considerable surface area and commercial purity. The outcomes demonstrated that Magnesium is a more effective reductant, yet Aluminium, also serves as a viable reductant, even though leading to an increase in process steps, but enabling in-situ formation of sinterability and toughness enhancing Al 2 O 3 . A novel chemical route including pre-acid leaching, NaOH fusion, water leaching, HCl leaching was identified for the synthesis of ZrC-TiC-Al 2 O 3 composite powder where the amount of Al 2 O 3 could be organized (according to the desired mechanical properties) by optimization. Materials science ; Nanocomposite ; Self-propagating high-temperature synthesis ; Process (computing) ; Chemical engineering ; Metallurgy ; Composite material ; Microstructure ; Computer science Advanced ceramic materials synthesis ; Advanced materials and composites ; Intermetallics and Advanced Alloy Properties
Authors: Thomas Fabiani | Maryam Zarghamidehaghani | Cristiana Boi | Simone Dimartino | Sandra E. Kentish | María Grazia De Angelis
Source: Separation and Purification Technology (article, 2024-11-27)
Field: Materials Science — Biomaterials

Sorbent-based dialysate regeneration for the wearable artificial kidney: Advancing material innovation via experimental and computational studies Hemodialysis is the primary renal replacement therapy for patients affected by end-stage renal disease, but it has a severe impact on the patient’s lifestyle and wellbeing, and is extremely water intensive. A wearable dialysis device could solve most of the issues associated with the treatment, but the main obstacle to its realisation is an efficient and reliable system for dialysate regeneration, i.e. the purification of spent dialysate from uremic toxins. Several techniques have been proposed to this aim, such as enzymatic conversion, forward osmosis and electrochemical oxidation. One of the most promising and safe technologies is adsorption, in which toxins are captured onto nanoporous materials, polymers or their combinations (mixed matrix membranes). In this review, we first give a general overview of the hemodialysis processes and of the challenges associated to making it wearable. Subsequently, we use experimental data from the literature to rank different materials based on their ability to remove the typical uremic toxins present in dialysate, including considerations on their recyclability, stability and safety. Finally, we critically analyse different computational modelling techniques available to design and/or optimise adsorbent materials for dialysate regeneration, and their accuracy in predicting the materials performance and screen large databases of adsorbents. Regeneration (biology) ; Sorbent ; Artificial kidney ; Wearable computer ; Computer science ; Biochemical engineering ; Materials science ; Engineering ; Chemistry ; Biomedical engineering ; Biology ; Embedded system ; Adsorption ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Supercapacitor Materials and Fabrication ; Tissue Engineering and Regenerative Medicine
Authors: Cheng‐Hsun Tung | Feng Ye | Wei‐Yi Li | The Anh Nguyen | Ming‐Chang Lee | Tao Wen | Zihao Guo | Stephen Z. D. Cheng | Rong‐Ming Ho
Source: Small (article, 2024-07-19)
Field: Materials Science — Materials Chemistry

Directed Self‐Assembly of Polystyrene‐<i>Block</i>‐Polyhedral Oligomeric Silsesquioxane Monolayer by Nano‐Trench for Nanopatterning This work pioneers to combine fast self-assembly of polyhedral oligomeric silsesquioxanes (POSS) nanocage-based giant surfactants with high etching contrast and directed self-assembly for reliable long-range lateral order to create well-aligned sub-10 nm line nanopatterns via reactive ion etching (RIE). Polystyrene-block-oligo(dimethylsiloxane) substituted POSS (PS-b-oDMS<sub>7</sub>POSS) with seven oligo(dimethylsiloxane) at the corners of the POSS nanocage and one polystyrene (PS) tail is designed and synthesized as a giant surfactant with self-assembly behaviors like block copolymer (BCP). In contrast to BCP, oDMS<sub>7</sub>POSS gives a volume-persistent "nanoatom" particle with higher mobility for fast self-assembly and higher segregation strength with PS for smaller feature size. By taking advantage of directed self-assembly using nano-trench fabricated by electron beam lithography, well-ordered nanostructured monolayer with well-aligned parallel oDMS<sub>7</sub>POSS cylinders can be formed by confined self-assembly within the nano-trench. With the optimization of the RIE treatment using O<sub>2</sub> as an etchant, the high etching contrast from the oDMS<sub>7</sub>POSS and PS gives the formation of well-defined line nanopatterns with sub-10 nm critical dimension that can serve as a mask for pattern transfer in lithography. These results demonstrate a cost-effective approach for nanopatterning by utilizing a creatively designed giant surfactant with sub-10 nm feature size and excellent etching contrast for modern lithographic applications. Materials science ; Silsesquioxane ; Polystyrene ; Lithography ; Reactive-ion etching ; Monolayer ; Nanotechnology ; Etching (microfabrication) ; Dry etching ; Self-assembly ; Polymer ; Layer (electronics) ; Optoelectronics ; Composite material Block Copolymer Self-Assembly ; Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization
Authors: Misbah ul Ain | Asma Asma | Rizwan Ullah | Zanjbeel Fatima | Ahsan Illahi | Waqqar Ahmed
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering gold nanoworms with tunable longitudinal plasmon peak in the near infrared and their refractive index sensing properties The plasmonic properties of rod-shaped Au nanoparticles make them promising for numerous applications. The synthesis recipes for Au nanorods are well established and their longitudinal plasmon peak can be tuned over a wide wavelength range. Herein, we demonstrate that the longitudinal plasmon peak of gold NWs (NWs), which are bent nanorods, can be finely tuned in the near-infra-red region. The NWs were synthesized using a one-step reaction method. We have seen that the length and aspect ratio of NWs can be tuned by simply changing the pH of the reaction medium. Under higher pH reaction conditions, NWs with relatively smaller sizes were obtained. Similar to nanorods, NWs have a well-defined longitudinal plasmon peak, which scales linearly with their aspect ratio. Finite element analysis was used to model the optical properties of Au NWs. The simulated results matched well with the experimental spectra. The synthesized NWs have shown good refractive index sensitivities (RIS). The RIS of NWs increased with an increase in their aspect ratio. A maximum sensitivity value of 542 nm per RIU, was obtained for NWs with the plasmon peak at 1033 nm. The RIS values are comparable to that of Au nanorods and bipyramids. Refractive index ; Plasmon ; Infrared ; Materials science ; Index (typography) ; Optoelectronics ; Optics ; Physics ; Computer science Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques
Authors: Patrick Schmidt | Tabea J. Koch
Source: Archaeological and Anthropological Sciences (article, 2024-11-04)
Field: Chemistry — Organic Chemistry

The molecular composition of birch tar and its infrared spectrum Abstract Birch tar was the first substance made by humans that is otherwise not available in nature. The oldest artefacts date to ~ 200 thousand years ago in Europe but birch tar becomes more frequent around 45 thousand years ago and even more so from the Mesolithic onwards. Their study has important implication for our understanding of evolutionary processes such as cognitive capacity and cultural evolution. What remains unknown is the overall molecular composition of birch tar. Several approaches based on gas chromatography-mass spectrometry have shown the potential of studying solvent soluble molecules to understand the botanical origin of different tars, their manufacturing techniques and their post-depositional alteration mechanisms. However, birch tar’s soluble fraction cannot shed light on its mechanical properties. In this study, we conduct gas chromatography-mass spectrometry and spectroscopic analysis of seven bulk birch tar samples, including infrared band assignment and structural refinement of organic molecules in the insoluble fraction. We find that the overall proportion that cannot be analysed by gas chromatography accounts for 85–90% in birch tar. This phase consists of polymerised molecules with a structure analogous to asphaltenes but containing a significantly greater amount of oxygen-related functional groups. Our findings have implications for understanding the viscosity, adhesiveness and stiffness of birch tar and they call for caution in applying analytical techniques that only target soluble molecules in birch tar. tar (computing) ; Composition (language) ; Infrared ; Infrared spectroscopy ; Chemistry ; Environmental science ; Organic chemistry ; Art ; Physics ; Optics ; Computer science Chemical Thermodynamics and Molecular Structure ; Petroleum Processing and Analysis ; Coal and Coke Industries Research
Authors: Guanglei Tan | Dan Tang | He Lijie | Lili Guo | M. Bououdina | Mohsin Ali Marwat | Quanqing Zhang | Muhammad Humayun
Source: Chemistry - An Asian Journal (review, 2024-04-06)
Field: Materials Science — Materials Chemistry

Magnesium Magic: State‐of‐the‐Art Nanocrystalline Materials Paving the Way for Hydrogen Storage Hydrogen has been regarded as a promising alternative to traditional fossil fuels, presenting itself as a viable and environmentally friendly energy choice. The design and fabrication of highly efficient hydrogen storage materials is crucial to the wide utilization of hydrogen-based technologies. Magnesium-based nanocrystalline materials have received significant interest in the field of hydrogen storage due to their remarkable hydrogen storage capabilities and release efficiency. This review emphasizes on the most useful techniques including vapor deposition, sol-gel synthesis, electrochemical deposition, magnetron sputtering, and template-assisted approaches used for the fabrication of Magnesium-based nanocrystalline hydrogen storage materials (Mg-NHSMs), stressing their advantages, limitations, and recent advancements. These cutting-edge techniques demonstrate their significance in offering useful insights into the performance of Mg-NHSMs. Further, this review describes various applications of Mg-NHSMs. In addition, this review highlights the conclusion and future perspectives on the improvement of magnesium based nanocrystalline materials for efficient hydrogen storage. Nanocrystalline material ; Hydrogen storage ; Materials science ; Nanotechnology ; Environmentally friendly ; Hydrogen ; Fabrication ; Energy storage ; Magnesium ; Process engineering ; Metallurgy ; Chemistry ; Engineering ; Organic chemistry Hydrogen Storage and Materials ; MXene and MAX Phase Materials ; Electrocatalysts for Energy Conversion
Authors: Hong Huy Tran | Nadasinee Jaruchotiratanasakul | Zhenting Xiang | Nil Kanatha Pandey | Min Jun Oh | Yuan Liu | Zhi Ren | Alaa Babeer | Michael J. Zdilla | David P. Cormode | Bekir Karabucak | Daeyeon Lee | Edward B. Steager | Hyun Koo
Source: Advanced Healthcare Materials (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Nanozyme‐Shelled Microcapsules for Targeting Biofilm Infections in Confined Spaces Bacterial infections in irregular and branched confinements pose significant therapeutic challenges. Despite their high antimicrobial efficacy, enzyme-mimicking nanoparticles (nanozymes) face difficulties in achieving localized catalysis at distant infection sites within confined spaces. Incorporating nanozymes into microrobots enables the delivery of catalytic agents to hard-to-reach areas, but poor nanoparticle dispersibility and distribution during fabrication hinder their catalytic performance. To address these challenges, a nanozyme-shelled microrobotic platform is introduced using magnetic microcapsules with collective and adaptive mobility for automated navigation and localized catalysis within complex confinements. Using double emulsions produced from microfluidics as templates, iron oxide and silica nanoparticles are assembled into 100-µm microcapsules, which self-organize into multi-unit, millimeter-size assemblies under rotating magnetic fields. These microcapsules exhibit high peroxidase-like activity, efficiently catalyzing hydrogen peroxide to generate reactive oxygen species (ROS). Notably, microcapsule assemblies display remarkable collective navigation within arched and branched confinements, reaching the targeted apical regions of the tooth canal with high accuracy. Furthermore, these nanozyme-shelled microrobots perform rapid catalysis in situ and effectively kill biofilms on contact via ROS generation, enabling localized antibiofilm action. This study demonstrates a facile method of integrating nanozymes onto a versatile microrobotic platform to address current needs for targeted therapeutic catalysis in complex and confined microenvironments. Nanotechnology ; Nanoparticle ; Biofilm ; Catalysis ; Materials science ; Template ; Microfluidics ; Chemistry ; Biology ; Bacteria Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Nanoplatforms for cancer theranostics
Authors: Andrés Larraza | S. R. Burke | Pedram Sotoudehbagha | Mehdi Razavi
Source: Metals (article, 2024-11-22)
Field: Materials Science — Biomaterials

Fabrication and Processing of Magnesium-Based Metal Matrix Nanocomposites for Bioabsorbable Implants A novel magnesium (Mg)-based metal matrix nanocomposite (MMNC) was fabricated using ultrasonic melt treatment to promote the de-agglomeration of the bioactive glass–ceramic nanoparticles and the homogenization of the melt. The cast samples were then heat treated, machined, and hot rolled to reduce grain size and remove structural defects. Standard mechanical and electrochemical tests were conducted to determine the effect of fabrication and processing on the mechanical and corrosion properties of MMNCs. Compression tests, potentiodynamic polarization tests, electrochemical impedance spectroscopy, and static immersion testing were conducted to determine the characteristics of the MMNCs. The results showed that the combination of ultrasonic melt processing and thermomechanical processing caused the corrosion rate to increase from 8.7 mmpy after 10 days of immersion to 22.25 mmpy when compared with the ultrasonicated MMNCs but remained stable throughout the immersion time, showing no statistically significant change during the incubation periods. These samples also experienced increased yield stress (135.5 MPa) and decreased elongation at break (21.92%) due to the significant amount of grain refinement compared to the ultrasonicated MMNC (σY = 59.6 MPa, elongation = 40.44%). The MMNCs that underwent ultrasonic melt treatment also exhibited significant differences in the corrosion rate calculated from immersion tests. Materials science ; Nanocomposite ; Corrosion ; Dielectric spectroscopy ; Composite material ; Ceramic ; Grain size ; Fabrication ; Elongation ; Magnesium ; Electrochemistry ; Metallurgy ; Chemistry Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Aluminum Alloys Composites Properties
Authors: Shoudong Wang | Lei Zhou | Hongyun Qin | Zixu Dong | Haoyuan Li | Bo Liu | Zhilu Wang | Lina Zhang | Qiang Fu | Xia Chen
Source: Molecules (article, 2024-04-11)
Field: Chemistry — Inorganic Chemistry

Study of CHF3/CH2F2 Adsorption Separation in TIFSIX-2-Cu-i Hydrofluorocarbons (HFCs) have important applications in different industries; however, they are environmentally unfriendly due to their high global warming potential (GWP). Hence, reclamation of used hydrofluorocarbons via energy-efficient adsorption-based separation will greatly contribute to reducing their impact on the environment. In particular, the separation of azeotropic refrigerants remains challenging, such as typical mixtures of CH2F2 (HFC-23) and CHF3 (HFC-32), due to a lack of adsorptive mechanisms. Metal–organic frameworks (MOFs) can provide a promising solution for the separation of CHF3–CH2F2 mixtures. In this study, the adsorption mechanism of CHF3–CH2F2 mixtures in TIFSIX-2-Cu-i was revealed at the microscopic level by combining static pure-component adsorption experiments, molecular simulations, and density-functional theory (DFT) calculations. The adsorption separation selectivity of CH2F2/CHF3 in TIFSIX-2-Cu-i is 3.17 at 3 bar under 308 K. The existence of similar TiF62− binding sites for CH2F2 or CHF3 was revealed in TIFSIX-2-Cu-i. Interactions between the fluorine atom of the framework and the hydrogen atom of the guest molecule were found to be responsible for determining the high adsorption separation selectivity of CH2F2/CHF3. This exploration is important for the design of highly selective adsorbents for the separation of azeotropic refrigerants. Adsorption ; Chemistry ; Refrigerant ; Difluoromethane ; Selectivity ; Molecule ; Density functional theory ; Work (physics) ; Global-warming potential ; Thermodynamics ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Catalysis ; Greenhouse gas Inorganic Fluorides and Related Compounds ; Metal-Organic Frameworks: Synthesis and Applications ; Superconductivity in MgB2 and Alloys
Authors: Federica Di Cintio | Monica Argenziano | Anna Scomparin | Sara Capolla | Davide Busato | Aharon Steffè | Alessandro Mangogna | Daniele Sblattero | Roberta Cavalli | Paolo Macor | Michele Dal Bo | Giuseppe Toffoli
Source: Nanomedicine (article, 2024-12-02)
Field: Materials Science — Biomaterials

The anti-glypican 1 AT101 antibody as targeting agent to effectively deliver chitosan nanobubbles to glioblastoma cells AT101 is an useful targeting agent for the development of drug delivery nanoplatforms for GBM treatment. Glioblastoma ; Monoclonal antibody ; Drug delivery ; Cancer research ; Chitosan ; Antibody ; Cell ; Glypican 3 ; Targeted drug delivery ; Proteoglycan ; Chemistry ; Medicine ; Immunology ; Extracellular matrix ; Biochemistry Nanoparticle-Based Drug Delivery ; Polymer Surface Interaction Studies ; Characterization and Applications of Magnetic Nanoparticles