jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Léo Boivin | Pierre D. Harvey
Source: Journal of Materials Chemistry C (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

CuX-Based MOFs as functional materials for adsorption, catalytic, and sensing applications The properties of MOFs based on copper( i ) halides are described, and their various applications are explored. A demarcation from the field of MOFs is made concerning the luminescing node, and perspectives for their further development are proposed. Materials science ; Adsorption ; Catalysis ; Metal-organic framework ; Nanotechnology ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Catalytic Processes in Materials Science
Authors: Yafei Du | Qingqing Yan | Sujing Wang
Source: Small (review, 2024-08-07)
Field: Chemistry — Inorganic Chemistry

Progress and Challenges of Monometallic Titanium Coordination Polymers The realm of titanium coordination polymer research is still in its nascent stages and presents a formidable challenge in the field of coordination chemistry. In recent decades, the focus has predominantly been on manipulating titanium reactions in solution, resulting in the synthesis of ≈60 targeted compounds. Despite the limited number of documented instances, these materials showcase a diverse array of structures, encompassing 1D chains, 2D layers, and 3D frameworks. This suggests potential for fine-tuning coordination modes and structural features in future investigations. Moreover, titanium coordination polymers not only exhibit photo-active and photo-responsive properties but also hold promise for various other significant applications. This article offers an exhaustive review tracing the evolution of titanium coordination polymer development while providing an update on recent advancements. The review encompasses a synopsis of reported synthetic strategies, methodologies, structural diversity, and associated applications. Additionally, it delves into critical issues that necessitate attention for future progressions and proposes potential avenues to effectively propel this research field forward at an accelerated pace. Nanotechnology ; Titanium ; Computer science ; Realm ; Materials science ; Biochemical engineering ; Engineering ; Political science Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Giulia Rando | Silvia Sfameni | Mariam Hadhri | Alessio Mezzi | Marco Brucale | Giovanna De Luca | Elpida Piperopoulos | Candida Milone | Dario Drommi | Giuseppe Rosace | Valentina Trovato | Maria Rosaria Plutino
Source: Surfaces and Interfaces (article, 2024-08-25)
Field: Materials Science — Biomaterials

Methyl Red-loaded halloysite nanotubes-based silica coatings for durable dyeing of polyester fabrics Since unmodified polyester fibres have no reactive groups like those in cellulose and protein fibres, they do not show an affinity for water-soluble acid, basic and direct dyestuffs. Only disperse dyestuff, a non-ionic dyestuff class with low molar mass molecules, proved to be useful for dyeing this man-made fibre following a solid–solid interaction; disperse dyestuffs do not form primary chemical bonds with polymer chains rather the dye colour is retained by H-bonds and Van der Waals forces. Herein, a new strategy for dyeing polyester fabrics with a direct dyestuff in a two-step strategy was designed and realized, using an organic–inorganic composite coating based on methyl red-loaded sol-gel modified halloysite nanotubes. In the first step two distinct reaction methods were compared to functionalize halloysite nanotubes with (3-Glycidyloxypropyl)trimethoxysilane, as a covalent crosslinker between the halloysite nanotubes and fibres, (i) in water and (ii) in ethanol, using BF 3 O(C 2 H 5 ) and chloridric acid (HCl) as catalysts, respectively. In the second step, methyl red loaded GPTMS modified halloysite sols were applied onto polyester fabrics by impregnation. The amount of methyl red dyestuff was evaluated to be superior for the complex realized in ethanol than in water, thus promoting homogeneous nanocomposite coatings on treated polyester samples. Methyl red loaded sol-gel modified halloysite complex, as well as treated and untreated samples, were investigated to characterize their properties and morphology. NMR investigation confirmed the structure of the new complex, validating the successful dyestuff coordination reaction at GPTMS. The influence of treatments on the morphology of fibres surfaces was demonstrated by Scanning Electron Microscopy (SEM), Energy Dispersive X-ray spectroscopy (EDX), and Atomic Force Microscopy (AFM) analyses, highlighting the influence of GPTMS-based composites on the microstructure of functionalized polyester fibres. To further confirm if the suggested approach offers a stable dyestuff loading on PE, diffuse reflectance spectroscopic studies, X-ray Photoelectron Spectroscopy (XPS) and colour fastness to rubbing and washing tests were carried out on the coated polyester. All findings make sol-gel based modification of halloysite a reliable and promising method for eco-friendly dyeing processes of polyester fabrics. Materials science ; Dyeing ; Halloysite ; Polyester ; Composite material Clay minerals and soil interactions ; Iron oxide chemistry and applications ; Mesoporous Materials and Catalysis
Authors: Kasidid Yaemsunthorn | Agnieszka Sysło | Dominika Krok | Wiktor Kasprzyk | Kaja Spilarewicz | Michał Pacia | Winai Thongpan | Marcin Kobielusz | Wojciech Macyk | Joanna Ortyl
Source: Carbon (article, 2024-12-24)
Field: Materials Science — Materials Chemistry

Understanding photocatalytic processes in carbon dots with nitrogen and sulfur heteroatoms: Energy or electron transfer? This study explores the impact of surface chemistry and heteroatom doping on the photocatalytic activity of carbon dot (CD), with a focus on their roles in energy and electron transfer mechanisms for reactive oxygen species generation. A series of N- and S-doped CDs were synthesized and thoroughly purified. Photocatalytic singlet oxygen production was detected via endoperoxide formation, while hydroxyl radicals were monitored through peroxide-assisted hydroxylation of terephthalic acid. The findings reveal that specific CDs primarily govern either energy or electron transfer mechanisms. Fluorescence lifetime analysis suggested that long-lived photon emission generally correlates with increased singlet oxygen production, though the effects vary depending on the type of nitrogen and sulfur doping. This also resulted in an alteration from energy transfer to electron transfer processes. Doping also influences the shift from energy to electron transfer pathways. Transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) analysis suggested that the partial crystallinity and the presence and arrangement of surface oxygen-containing groups, such as S O, –OH, and –COOH, may drive this transition between the two mechanisms. Heteroatom ; Sulfur ; Carbon fibers ; Nitrogen ; Photocatalysis ; Electron transfer ; Materials science ; Energy transfer ; Electron ; Photochemistry ; Chemistry ; Nanotechnology ; Metallurgy ; Organic chemistry ; Chemical physics ; Composite material ; Catalysis ; Physics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications
Authors: Lilian D. Ramírez-Valencia | Franz E. López-Suárez | Laura R. Conde | Esther Bailón‐García | Agustín Bueno‐López | Agustín F. Pérez‐Cadenas
Source: Journal of Electroanalytical Chemistry (article, 2024-05-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cocoa husk as precursor of carbonaceous materials for supercapacitors electrodes Activated carbon materials are widely used as high-performance electrodes for supercapacitors because they allow improving the electrochemical performance of these devices. The development of high surface areas and high porosity contributes to the energy storage by double electric layer, whereas the content of different functional groups on their surface to the pseudocapacitive storage. In addition, they can be obtained from lignocellulosic wastes providing a novel and economic perspective for the development of carbon-based electrodes. In this work, activated carbons were synthesized from cocoa husks using KOH as activating agent. The materials were obtained at three impregnation ratios (1:1, 3:1, 5:1) and three carbonization temperatures (500, 650, and 800 °C), optimizing the best conditions to obtain materials with high surface areas and porosity together with surface functional groups to improve energy storage. The results show that the 800 °C synthesized material with 3:1 impregnation ratio presents a capacitance of 120 F/g at 1 A/g, with a retention capacity of 93 % after 12,000 cycles, being the best electrochemical behavior among the carbons prepared. This is attributed to the adequate micro-mesoporosity, content of surface oxygenated functional groups and high surface area (1444 m2/g). Supercapacitor ; Carbonization ; Chemistry ; Electrochemistry ; Porosity ; Husk ; Activated carbon ; Chemical engineering ; Specific surface area ; Capacitance ; Carbon fibers ; Energy storage ; Electrode ; Nanotechnology ; Adsorption ; Materials science ; Composite material ; Organic chemistry ; Composite number ; Catalysis Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties
Authors: Arezoo Dashti | Mostafa Ahmadi
Source: Macromolecular Rapid Communications (review, 2024-03-16)
Field: Materials Science — Biomaterials

Recent Advances in Controlled Production of Long‐Chain Branched Polyolefins Polyolefins, composed of carbon and hydrogen atoms, dominate global polymer production. This stems from the wide range of physical and mechanical properties that various polyolefins can cover. Their versatile properties are largely tuned by chain microstructure, including molar mass distribution, comonomer content, and long-chain branching (LCB). Specifically, LCB imparts unique characteristics, notably enhances processability crucial for downstream applications. Tailoring LCB structural features has encouraged academic and industrial efforts, chronicle in this review from a chemistry standpoint. While encompassing post-reaction modification based traditional methods like peroxide grafting, ionizing beam irradiation, and coupling reactions, the main focus is given to catalyst-centric strategies and innovative polymerization schemes. The advent of single-site catalysts-metallocenes and late transition metals catalysts-amplifies interest in tailored chemical methods, but the progress in LCB formation flourishes via tandem catalytic systems and bimetallic catalysts under controlled reaction conditions. Specifically, the breakthrough in coordinative chain transfer polymerization unveils a novel avenue for controlled LCB synthesis by sequential chain propagation, transfer, liberation, and enchainment. This short review highlights recent approaches for the production of LCB polyolefins that can provide a roadmap crucial for researchers in academia and industry, steering their efforts toward further advancements in the production of tailored polyolefin. Polyolefin ; Comonomer ; Catalysis ; Materials science ; Nanotechnology ; Polymer ; Polymerization ; Polymer chemistry ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties ; Organometallic Complex Synthesis and Catalysis ; Polymer crystallization and properties
Authors: Hanlin Zhai | Yue Chen | Zhangpeng Li | Limin Ma | Tingting Wang | Hong Zhang | Jinqing Wang | Shengrong Yang
Source: Chemistry - An Asian Journal (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

MXene/Silk Fibroin Strengthened PVA–Based Eutectogel with Excellent Self–Healing Ability and Environmental Adaptability: Design, Synthesis, and Sensing Application A superelastic self-healing eutectogel was designed and prepared using poly (vinyl alcohol) (PVA) as the bulk skeleton material, while silk fibroin (SF) and two-dimensional (2D) MXene (Ti<sub>3</sub>C<sub>2</sub>T<sub>X</sub>) as reinforcing fillers. In brief, the eutectogel possesses a high tensile strength of 7.63 MPa, and its elongation at break reached 1115.2%, higher than most reported polymers (<1000%). In addition, the eutectogel-assembled sensor has a high ionic conductivity of 0.61 S/m and a high strain sensitivity of 5.17 kPa<sup>-1</sup>. Moreover, eutectogel shows excellent self-healing ability and can achieve self-healing quickly within 10 min, while its tensile strength and elongation at break can be restored to 84.7% and 97.4% of the initial levels. Besides, a stable electrical signal can be transmitted after 200 cycles at 30% strain. Finally, the eutectogel can withstand various environmental conditions, such as atmospheric or even vacuum evaporation and low-temperature freezing, while maintaining good mechanical and sensing performances. The assembled flexible sensors based on the eutectogel demonstrate their significant application prospects in wearable devices, especially human physiological monitoring. Fibroin ; Adaptability ; Self-healing ; SILK ; Materials science ; Nanotechnology ; Composite material ; Ecology ; Medicine MXene and MAX Phase Materials ; Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Norah A. M. Alsaif | Nada Alfryyan | Hanan Al‐Ghamdi | A. M. Abdelghany | A. S. Abouhaswa | Abed Jawad Kadhim | Kawa M. Kaky | Y. S. Rammah
Source: Scientific Reports (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

Fabrication, structural, physical, optical characteristics and γ-ray attenuation capacity of borosilicate glasses doped with Gd2O3 Barium fluoride borosilicate glass samples reinforced with varying amounts of Gd<sub>2</sub>O<sub>3</sub> (BSBLG0-BSBLG4) have been manufactured using the conventional melt quenching procedure in order to provide additional research on the type of borosilicate glass. Structural, physical, and linear optical characteristics as well as γ-ray attenuation capacity of barium fluoride borosilicate doped with Gd<sub>2</sub>O<sub>3</sub> was investigated. X-ray diffraction pattern proving the amorphous nature of the glass samples due to the absence of a distinctive crystalline characteristic peak. The density (ρ) slightly increased from 2.74 g/cm<sup>3</sup> to 2.91 g/cm<sup>3</sup> and the molar volume (V<sub>m</sub>) ranged from 31.27 cm<sup>3</sup>/mol to 31.49 cm<sup>3</sup>/mol with increasing Gd<sub>2</sub>O<sub>3</sub> substitution ratio. The UV-Vis absorption spectra revealed a considerable increase in the absorbance of the glass samples in the visible and ultraviolet wavelength range and the UV absorption edge shifted to a higher wavelength as the Gd<sub>2</sub>O<sub>3</sub> substitution ratio increased. The direct optical gap (E<sub>g</sub>) ranged from 3.40 eV to 3.21 eV, while the indirect values dropped from 2.88 eV to 2.74 eV. The values of Urbach's energy (E<sub>u</sub>) increased from 0.35 eV to 0.38 eV. The dispersion and indices of refraction were significantly impacted by Gd<sub>2</sub>O<sub>3</sub> concentration. Real (ε<sub>1</sub>) and imaginary (ε<sub>2</sub>) parts of optical dielectric constants improved as the ratio of Gd<sup>3+</sup> ions increased. Mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), and effective atomic number (Z<sub>eff</sub>) parameters were increased as Gd<sub>2</sub>O<sub>3</sub> content increased in the glass networks. Half-value layer (HVL) and mean free path (MFP) followed the order: BSBLG0 > BSBLG1 > BSBLG2 > BSBLG3 > BSBLG4. Results concluded that the suggested glasses cab be applied in opt-electronic devices and radiation shielding applications. Borosilicate glass ; Materials science ; Attenuation coefficient ; Analytical Chemistry (journal) ; Mass attenuation coefficient ; Amorphous solid ; Barium fluoride ; Absorption (acoustics) ; Attenuation ; Doping ; Dielectric ; Barium ; Optics ; Chemistry ; Optoelectronics ; Composite material Radiation Shielding Materials Analysis ; Glass properties and applications ; Nuclear materials and radiation effects
Authors: E. L. Briggs | Wenchang Lu | J. Bernholc
Source: npj Computational Materials (article, 2024-01-20)
Field: Materials Science — Materials Chemistry

Adaptive finite differencing in high accuracy electronic structure calculations Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes. Bravais lattice ; Pseudopotential ; Electronic structure ; Computational science ; Mathematics ; Computer science ; Physics ; Quantum mechanics ; Chemistry ; Crystal structure ; Crystallography Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Catalytic Processes in Materials Science
Authors: Nancy Birkner | Vanessa Proust | Joseph Schaeperkoetter | An T. Ta | Alban Gossard | Ayoub Daouli | Michaël Badawi | Nakeshma S. Cassell | Scott T. Misture | Simon R. Phillpot | Hans‐Conrad zur Loye | Kyle S. Brinkman | Agnès Grandjean
Source: Microporous and Mesoporous Materials (article, 2024-03-28)
Field: Chemistry — Inorganic Chemistry

Microstructure, adsorption site energetics, and formation enthalpy control for FAU-Zeolite Cs+ exchange Energetics ; Zeolite ; Enthalpy ; Microstructure ; Adsorption ; Chemistry ; Chemical engineering ; Ion exchange ; Materials science ; Inorganic chemistry ; Physical chemistry ; Thermodynamics ; Crystallography ; Catalysis ; Organic chemistry ; Ion ; Physics Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Metal-Organic Frameworks: Synthesis and Applications
Authors: O. L. Pavlenko | Е. Н. Семкина | А Д Похилько | Ekaterina V. Sukhanova | Victor Fursov | Lazareva N.V. | Alexander Pyanov | Igor Baklanov
Source: Potravinarstvo Slovak Journal of Food Sciences (article, 2024-02-19)
Field: Materials Science — Biomaterials

Enhancing food packaging with nanofillers: properties, applications, and innovations Food packaging is undergoing a revolutionary change because of nanotechnology. This paper examines the influence of nanofillers on improving food packaging materials. Due to their distinctive qualities, nanofillers like nanoparticles and nanocomposites change food product protection, preservation, and appearance. The advantages of nanofillers, which may be controlled in terms of mechanical, barrier, thermal, optical, and surface characteristics, are described in the article along with their definition. Systematic examination exposes the many functions of nanofillers, from maintaining food safety with antibacterial Nano silver to increasing shelf life with better barriers. They also support sustainability and clever packaging. Innovative applications for real-time food monitoring are investigated, along with case examples demonstrating their efficacy, including nanocomposite materials, nanosensors, and nanotags. The use of nanofillers is evaluated concerning safety, compliance, cost-effectiveness, and environmental impact. Future research trends that will influence food packaging are outlined. A critical step toward developing safer, more robust, and environmentally friendly packaging solutions is represented by nanofillers. This review is a valuable tool for anyone involved in food packaging since it provides information on disruptive technology transforming food packaging into an intelligent, environmentally friendly guardian of food quality and safety. Food packaging ; Nanotechnology ; Business ; Food science ; Materials science ; Chemistry Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; biodegradable polymer synthesis and properties
Authors: Andrzej Gładysiak | Ah‐Young Song | Rebecca Vismara | M. E. Waite | Nawal M. Alghoraibi | Ammar Alahmed | Mourad Younes | Hongliang Huang | Jeffrey A. Reimer | Kyriakos C. Stylianou
Source: JACS Au (article, 2024-11-11)
Field: Chemistry — Inorganic Chemistry

Enhanced Carbon Dioxide Capture from Diluted Streams with Functionalized Metal–Organic Frameworks Capturing carbon dioxide from diluted streams, such as flue gas originating from natural gas combustion, can be achieved using recyclable, humidity-resistant porous materials. Three such materials were synthesized by chemically modifying the pores of metal-organic frameworks (MOFs) with Lewis basic functional groups. These materials included aluminum 1,2,4,5-tetrakis(4-carboxylatophenyl) benzene (Al-TCPB) and two novel MOFs: Al-TCPB(OH), and Al-TCPB(NH<sub>2</sub>), both isostructural to Al-TCPB, and chemically and thermally stable. Single-component adsorption isotherms revealed significantly increased CO<sub>2</sub> uptakes upon pore functionalization. Breakthrough experiments using a 4/96 CO<sub>2</sub>/N<sub>2</sub> gas mixture humidified up to 75% RH at 25 °C showed that Al-TCPB(OH) displayed the highest CO<sub>2</sub> dynamic breakthrough capacity (0.52 mmol/g) followed by that of Al-TCPB(NH<sub>2</sub>) (0.47 mmol/g) and Al-TCPB (0.26 mmol/g). All three materials demonstrated excellent recyclability over eight humid breakthrough-regeneration cycles. Solid-state nuclear magnetic resonance spectra revealed that upon CO<sub>2</sub>/H<sub>2</sub>O loading, H<sub>2</sub>O molecules do not interfere with CO<sub>2</sub> physisorption and are localized near the Al-O(H) chain and the -NH<sub>2</sub> functional group, whereas CO<sub>2</sub> molecules are spatially confined in Al-TCPB(OH) and relatively mobile in Al-TCPB(NH<sub>2</sub>). Density functional theory calculations confirmed the impact of the adsorbaphore site between of two parallel ligand-forming benzene rings for CO<sub>2</sub> capture. Our study elucidates how pore functionalization influences the fundamental adsorption properties of MOFs, underscoring their practical potential as porous sorbent materials. Carbon dioxide ; STREAMS ; Metal-organic framework ; Environmental chemistry ; Environmental science ; Materials science ; Chemical engineering ; Chemistry ; Adsorption ; Computer science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Carbon Dioxide Capture Technologies