jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rebaz Anwar Omer | Khdir Ahmed Othman | Yousif Hussein Azeez | Aryan Fathulla Qader
Source: ARO-The Scientific Journal of Koya University (article, 2024-12-15)
Field: Chemistry — Organic Chemistry

Computational Insights into the Electronic, Optical, and Reactivity Behavior of Halogenated Phenanthrene Derivatives Abstract—This study explores the complex effects of halogenation on polycyclic aromatic hydrocarbons (PAHs), specifically focusing on phenanthrene. The research aims to understand how the substitution of halogens – namely fluorine (F), chlorine (Cl), and bromine (Br) – in the phenanthrene structure affects its electronic properties, reactivity, and potential applications. The results indicate that halogenation reduces the HOMO-LUMO gap by 0.0100 eV, 0.0064 eV, and 0.2438 eV for F, Cl, and Br, respectively. In addition, it increases the electronegativity (e.g., phenanthrene: 3.6371 eV; phenanthrene-Br: 3.8575 eV), enhancing electron attraction from the phenanthrene rings and lowering the chemical potential. Through detailed analyses of molecular orbitals and density of states, the study reveals significant shifts in energy levels and optical properties. It also employs NMR spectroscopy, potential energy maps, and charge distribution to provide a comprehensive understanding of the compounds. Reduced Density Gradient and Non-Covalent Interaction (NCI) analyses further elucidate the complexities of intermolecular forces in the halogenated derivatives. The research delves into drug-likeness, Natural Bond Orbital (NBO) analysis, and Non-linear Optical properties, highlighting potential applications in medicine, environmental science, and organic electronics. Notably, the halogenated molecules exhibit more intense coloration compared to undoped phenanthrene, with absorption peaks shifting to λ = 295.1 nm for phenanthrene-Cl, 305.3 nm for phenanthrene-F, and 307.2 nm for phenanthrene-Br, compared to λ = 293.0 nm for pure phenanthrene. These findings underscore the transformative impact of halogenation, positioning this study as a significant contribution to the understanding and potential utilization of halogenated PAHs. Phenanthrene ; Reactivity (psychology) ; Chemistry ; Combinatorial chemistry ; Computational chemistry ; Computer science ; Organic chemistry ; Medicine Organic Chemistry Cycloaddition Reactions ; Photochemistry and Electron Transfer Studies ; Chemical Reaction Mechanisms
Authors: Daniele Notarmuzi | Emanuela Bianchi
Source: arXiv (Cornell University) (preprint, 2024-01-19)
Field: Materials Science — Materials Chemistry

Liquid-liquid phase separation driven by charge heterogeneity Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and opposite-charge repulsion. While the impact of low functionality on the condensation of the liquid phase has been extensively studied, the combined effect of limited bonding valence and particle charge heterogeneity on the liquid-liquid phase separation has not been investigated yet. We numerically tackle this challenge in a systematic fashion by taking advantage of an efficient coarse-grained model grounded into a robust mean-field description. We consider a relatively simple surface pattern consisting of two charged polar caps and an oppositely charged equatorial belt and investigate how the interplay between geometry and electrostatics affect the critical point parameters. We find that electrostatics has a dramatic effect on the condensation of the liquid phase -- especially in the regime of large polar caps. Electrostatics ; Chemical physics ; Polar ; Surface charge ; Colloid ; Valence bond theory ; Charge (physics) ; Valence (chemistry) ; Condensation ; Phase (matter) ; Static electricity ; Materials science ; Chemistry ; Physics ; Molecule ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Quantum mechanics Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Microfluidic and Bio-sensing Technologies
Authors: Grace E. B. Redwine | Wade A. Braunecker | Thomas Gennett
Source: ACS Materials Au (review, 2024-12-02)
Field: Materials Science — Materials Chemistry

Polymer Encapsulated Framework Materials for Enhanced Gas Storage and Separations Within the broader field of energy storage, polymer-encapsulated framework (PEF) materials have witnessed remarkable growth in recent years, with transformative implications for diverse applications. This comprehensive review discusses in detail the latest advancements in the design, synthesis, and applications of PEFs in gas storage and separations. Following a thorough survey of existing literature, the article delves into mechanistic considerations and foundational principles governing PEF synthesis. Emphasis is placed on covalent and coordinative covalent grafting methods, physical blending, nonsolvent utilization, and various vapor deposition techniques. The discussion critically evaluates the advantages and disadvantages of these synthesis approaches, considering factors such as grafting density, coating thickness, and other physical properties relevant to processability and stability in comparison to traditional framework materials. Special attention is given to the impact of polymer coatings on gas adsorption analysis. Finally, notable accomplishments and advancements in the PEF field, including mixed matrix membrane (MMM) technology, improvements in framework form factors, and enhanced chemical and mechanical stability are summarized. This review concludes by offering valuable perspective for researchers, highlighting gaps and challenges that confront the current state-of-the-art in PEF materials, paving the way for future innovations that are poised to help address global energy challenges. Nanotechnology ; Electrochemical energy storage ; Coating ; Materials science ; Polymer ; Computer science ; Process engineering ; Engineering ; Chemistry ; Composite material Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Yuming Wang | Haixiao Wan | Lijuan Gao | Yibo Wu | Li‐Tang Yan
Source: Processes (article, 2024-01-02)
Field: Materials Science — Materials Chemistry

Self-Assembly in Curved Space: Ordering, Defect and Entropy Self-assembly of nanoscale objects is of essential importance in materials science, condensed matter physics, and biophysics. Curvature modifies the principles and sequence of self-assembly in Euclidean space, resulting in unique and more complex structures. Understanding self-assembly behavior in curved space is not only instrumental for designing structural building blocks and assembly processes from a bottom-up perspective but is also critically important for delineating various biological systems. In this review, we summarize efforts made to unveil the physical nature of self-assembly in curved space through experiments and simulations. First, we outline the differences in the physical nature of self-assembly between curved space and Euclidean space by presenting relevant results of experiments and simulations. Second, we explore the principles of self-assembly in curved space at multiple scales and interactions, elucidating important factors that govern the self-assembly process from the perspectives of confinement and structural building blocks. Finally, we enumerate practical applications and control strategies for self-assembly in curved space and outline the challenges and prospects in this field. We hope that this review will encourage further efforts toward fundamental research and broaden the potential applications of designed assemblies in curved space. Curved space ; Space (punctuation) ; Curvature ; Euclidean space ; Computer science ; Nanotechnology ; Theoretical physics ; Physics ; Mathematics ; Geometry ; Classical mechanics ; Materials science ; Pure mathematics Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Material Dynamics and Properties
Authors: Darragh McHugh | Wenming Tong | Andrey A. Bezrukov | Pau Farràs | Michael J. Zaworotko | Júlia Mayans | Jonathan M. Skelton | Sarah A. Barnett | Anuradha R. Pallipurath | Constantina Papatriantafyllopoulou
Source: European Journal of Inorganic Chemistry (article, 2024-12-16)
Field: Chemistry — Inorganic Chemistry

Lanthanide(III) Metal‐Organic Frameworks (Ln=Gd, Tb, Dy) Based on a <i>C</i><sub>3</sub> Symmetrical Tricarboxylate Linker Abstract Lanthanide‐based metal‐organic frameworks have attracted significant interest due to their ability to combine porosity with one or more additional properties, providing an alternative method for the development of multifunctional materials. With this in mind, we report the synthesis and characterisation of the OnG5 family of MOFs with the formula [LnL H (DMF) 3 ][(4‐NH 2 Ph) 3 C](NO 3 )(CH 3 CO 2 H), where Ln=Gd ( OnG5‐Gd ), Tb ( OnG5‐Tb ), Dy ( OnG5‐Dy ), and L H 3− = the trianion of 4,4′,4′′‐(1 E)‐[4,4′,4′′‐(methanetriyl)tris(benzene‐4,1‐diyl)tris(azan‐1‐ yl‐1‐ylidene)]tris(methan‐1‐yl‐1‐ylidene)tribenzoic acid. OnG5 were synthesised in situ from the reaction of Ln(NO 3 ) 3 .xH 2 O, pararosaniline base [(4‐NH 2 Ph) 3 COH] and terephthalaldehydic acid in DMF. Their structure was studied through single crystal x‐ray crystallography and confirmed with DFT calculations. OnG5 display a 2D, three‐fold interpenetrated structure with a honeycomb lattice topology. They are the first examples bearing the ligand L H H 3 and they display photoluminescence originating from an intraligand π‐π* or n‐π* transition. Dc and ac magnetic susceptibility studies conducted on the OnG5‐Gd analogue revealed an absence of magnetic interaction between the metal centres. Lanthanide ; Chemistry ; Metal-organic framework ; Linker ; Terbium ; Metal ; Crystallography ; Nanotechnology ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Abdallah F. Zedan | Sherif Moussa | M. Samy El‐Shall
Source: Scientific Reports (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

Facile microwave synthesis of various-shaped magnetite/ reduced graphene oxide heterostructures and their magnetization properties Heterostructures of magnetite (Fe<sub>3</sub>O<sub>4</sub>) nanoparticles and reduced graphene oxide (RGO) sheets are very common composite materials for different applications such as catalysis, energy storage, and biomedicine. Developing methods for the facile control of the size and shape of both freestanding Fe<sub>3</sub>O<sub>4</sub> nanoparticles and those anchored onto RGO sheets is in demand. Herein, we report on the rapid and facile microwave synthesis (MWS) of Fe<sub>3</sub>O<sub>4</sub> nanoparticles and Fe<sub>3</sub>O<sub>4</sub>/RGO with various sizes and shapes using the oleylamine (OAm)/oleic acid (OAc) ligand pair. The solvothermal synthesis using microwave irradiation (MWI) resulted in the concurrent conversion of graphene oxide (GO) into RGO and the in-situ formation of various-shaped Fe<sub>3</sub>O<sub>4</sub> on RGO sheets. Freestanding Fe<sub>3</sub>O<sub>4</sub> nanoparticles of various shapes were prepared using MWS for comparison. The morphological, structural, and surface properties of the samples were studied using different characterization techniques. The magnetization properties of the prepared samples were determined using a vibrating sample magnetometer. Various-shaped standalone and RGO-supported Fe<sub>3</sub>O<sub>4</sub> nanoparticles including nanospheres, nanocubes, and nanotriangles were synthesized via MWI at 1000 W for 20 min by changing the ratios of the iron precursor and the OAm/OAc ligand pair. Interestingly, the MWI using OAm/OAc ligand pair of a molar ratio of 3:4 resulted in the in-situ formation of large hexagonal Fe<sub>3</sub>O<sub>4</sub>/RGO. The X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) results confirm the crystallinity and spinel structure of the prepared Fe<sub>3</sub>O<sub>4</sub> samples and prove the concurrent conversion of GO into RGO with assemblies of Fe<sub>3</sub>O<sub>4</sub> nanoparticles. The magnetization measurements further emphasized the role of size and shape in affecting the magnetic properties of Fe<sub>3</sub>O<sub>4</sub> and Fe<sub>3</sub>O<sub>4</sub>/RGO heterostructures. The results identify the qualities of the prepared samples and prove the MWS as a facile one-pot method for the preparation of Fe<sub>3</sub>O<sub>4</sub> and Fe<sub>3</sub>O<sub>4</sub>/RGO heterostructures. Graphene ; Magnetite ; Magnetization ; Heterojunction ; Materials science ; Oxide ; Microwave ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Computer science ; Metallurgy ; Magnetic field ; Physics ; Telecommunications Graphene research and applications ; Magnetic Properties and Synthesis of Ferrites ; Advancements in Battery Materials
Authors: Roman Gańczarczyk | Renata Rybakiewicz | Magdalena Zawadzka | Piotr Pander | Przemysław Ledwon | Dawid Nastula | Sandra Pluczyk
Source: Journal of Materials Chemistry C (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

The impact of structural modification on the electrochromic and electroluminescent properties of D–A–D benzothiadiazole derivatives with a fluorene linker and (Bi)thiophene units Two derivatives of benzothiadiazole (BTD) symmetrically functionalized with a dihexylfluorene units serving as a linker between the BTD core and the thiophene or bithiophene were designed, synthesized and comprehensively characterized. Fluorene ; Electrochromism ; Thiophene ; Materials science ; Linker ; Electroluminescence ; Core (optical fiber) ; Polymer ; Photochemistry ; Organic chemistry ; Nanotechnology ; Composite material ; Chemistry ; Computer science ; Physical chemistry ; Electrode ; Layer (electronics) Conducting polymers and applications ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Iuliia Baranova | Angelina Angelova | Jan Stránský | Jakob Andreasson | Borislav Angelov
Source: The Journal of Physical Chemistry B (article, 2024-09-10)
Field: Materials Science — Materials Chemistry

Hemoglobin–PEG Interactions Probed by Small-Angle X-ray Scattering: Insights for Crystallization and Diagnostics Applications Protein-protein interactions, controlling protein aggregation in the solution phase, are crucial for the formulation of protein therapeutics and the use of proteins in diagnostic applications. Additives in the solution phase are factors that may enhance the protein's conformational stability or induce crystallization. Protein-PEG interactions do not always stabilize the native protein structure. Structural information is needed to validate excipients for protein stabilization in the development of protein therapeutics or use proteins in diagnostic assays. The present study investigates the impact of polyethylene glycol (PEG) molecular weight and concentration on the spatial structure of human hemoglobin (Hb) at neutral pH. Small-angle X-ray scattering (SAXS) in combination with size-exclusion chromatography is employed to characterize the Hb structure in solution without and with the addition of PEG. Our results evidence that human hemoglobin maintains a tetrameric conformation at neutral pH. The dummy atom model, reconstructed from the SAXS data, aligns closely with the known crystallographic structure of <i>met</i>hemoglobin (<i>met</i>Hb) from the Protein Data Bank. We established that the addition of short-chain PEG600, at concentrations of up to 10% (w/v), acts as a stabilizer for hemoglobin, preserving its spatial structure without significant alterations. By contrast, 5% (w/v) PEG with higher molecular weights of 2000 and 4000 leads to a slight reduction in the maximum particle dimension (<i>D</i><sub>max</sub>), while the radius of gyration (<i>R</i><sub>g</sub>) remains essentially unchanged. This implies a reduced hydration shell around the protein due to the dehydrating effect of longer PEG chains. At a concentration of 10% (w/v), PEG2000 interacts with Hb to form a complex that does not distort the protein's spatial configuration. The obtained results provide a deeper understanding of PEG's influence on the Hb structure in solution and broader knowledge regarding protein-PEG interactions. Small-angle X-ray scattering ; Polyethylene glycol ; PEG ratio ; Crystallization ; Protein crystallization ; Chemistry ; Hemoglobin ; Crystallography ; Protein structure ; Phase (matter) ; Size-exclusion chromatography ; Biophysics ; Chromatography ; Materials science ; Scattering ; Biochemistry ; Organic chemistry ; Biology Enzyme Structure and Function ; Protein Structure and Dynamics ; Hemoglobin structure and function
Authors: Haidong Zhao | Xiao Hu | H. C. Ling | Ji Li | Weixu Wang | Jingtao Guo | Rui Liu | Chao Lv | Zhen Lu | Yong Guo
Source: Molecules (article, 2024-10-30)
Field: Materials Science — Materials Chemistry

Rapid Preparation of Platinum Catalyst in Low-Temperature Molten Salt Using Microwave Method for Formic Acid Catalytic Oxidation Reaction In this paper, platinum nanoparticles with a size of less than 50 nm were rapidly and successfully synthesized in low-temperature molten salt using a microwave method. The morphology and structure of the product were characterized by SEM, TEM, EDX, XRD, etc. The TEM and SEM results showed that the prepared product was a nanostructure with concave and uniform size. The EDX result indicated that the product was pure Pt, and the XRD pattern showed that the diffraction peaks of the product were consistent with the standard spectrum of platinum. The obtained Pt/C nanoparticles exhibited remarkable electrochemical performance in a formic acid catalytic oxidation reaction (FAOR), with a peak mass current density of 502.00 mA·mg<sup>-1</sup><sub>Pt</sub> and primarily following the direct catalytic oxidation pathway. In addition, in the chronoamperometry test, after 24 h, the mass-specific activity value of the Pt concave NPs/C catalyst (10.91 mA·mg<sup>-1</sup><sub>Pt</sub>) was approximately 4.5 times that of Pt/C (JM) (2.35 mA·mg<sup>-1</sup><sub>Pt</sub>). The Pt/C NPs exhibited much higher formic acid catalytic activity and stability than commercial Pt/C. The microwave method can be extended to the preparation of platinum-based alloys as well as other catalysts. Catalysis ; Formic acid ; Molten salt ; Platinum ; Microwave ; Salt (chemistry) ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Microwave-Assisted Synthesis and Applications
Authors: Jeevithra Dewi Subramaniam | Toshio Nishino | Kazuma Yasuhara | Gwénaël Rapenne
Source: Molecules (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

Synthesis and Dynamic Behavior of Ce(IV) Double-Decker Complexes of Sterically Hindered Phthalocyanines Phthalocyanines and their double-decker complexes are interesting in designing rotative molecular machines, which are crucial for the development of molecular motors and gears. This study explores the design and synthesis of three bulky phthalocyanine ligands functionalized at the α-positions with phenothiazine or carbazole fragments, aiming to investigate dynamic rotational motions in these sterically hindered molecular complexes. Homoleptic and heteroleptic double-decker complexes were synthesized through the complexation of these ligands with Ce(IV). Notably, CeIV(Pc2)2 and CeIV(Pc3)2, both homoleptic complexes, exhibited blocked rotational motions even at high temperatures. The heteroleptic CeIV(Pc)(Pc3) complex, designed to lower symmetry, demonstrated switchable rotation along the pseudo-C4 symmetry axis upon heating the solution. Variable-temperature 1H-NMR studies revealed distinct dynamic behaviors in these complexes. This study provides insights into the rotational dynamics of sterically hindered double-decker complexes, paving the way for their use in the field of rotative molecular machines. Homoleptic ; Steric effects ; Chemistry ; Phthalocyanine ; Molecular dynamics ; Stereochemistry ; Molecular machine ; Carbazole ; Crystallography ; Computational chemistry ; Photochemistry ; Nanotechnology ; Materials science ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Magnetism in coordination complexes ; Supramolecular Chemistry and Complexes
Authors: Víctor Fuentes | Ll. Balcells | Z. Konstantinović | B. Martı́nez | A. Pomar
Source: Nanomaterials (article, 2024-01-23)
Field: Materials Science — Materials Chemistry

Evaluation of Sputtering Processes in Strontium Iridate Thin Films The growth of epitaxial thin films from the Ruddlesden-Popper series of strontium iridates by magnetron sputtering is analyzed. It was found that, even using a non-stoichiometric target, the films formed under various conditions were consistently of the perovskite-like n = ∞ SrIrO<sub>3</sub> phase, with no evidence of other RP series phases. A detailed inspection of the temperature-oxygen phase diagram underscored that kinetics mechanisms prevail over thermodynamics considerations. The analysis of the angular distribution of sputtered iridium and strontium species indicated clearly different spatial distribution patterns. Additionally, significant backsputtering was detected at elevated temperatures. Thus, it is assumed that the interplay between these two kinetic phenomena is at the origin of the preferential nucleation of the SrIrO<sub>3</sub> phase. In addition, strategies for controlling cation stoichiometry off-axis have also been explored. Finally, the long-term stability of the films has been demonstrated. Strontium ; Sputtering ; Materials science ; Thin film ; Environmental science ; Nanotechnology ; Physics ; Nuclear physics Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Semiconductor materials and devices