jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Siavash Iravani | Atefeh Zarepour | Arezoo Khosravi | Ali Zarrabi
Source: Nanoscale Advances (review, 2024-12-16)
Field: Materials Science — Materials Chemistry

Environmental and biomedical applications of 2D transition metal borides (MBenes): recent advancements Recently, interest has surged in the environmental and biomedical applications of two-dimensional transition metal borides, commonly referred to as MBenes. These materials have emerged as promising candidates for energy storage devices, such as batteries and supercapacitors. Additionally, MBenes have shown remarkable catalytic activity due to their high surface area and tunable electronic properties. They exhibit significant promise in various catalytic applications, particularly in nitrogen reduction reactions (NRRs), electrocatalytic conversion of nitrogen oxides, and several electrochemical reactions such as the oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER). Notably, MBenes have shown great potential in water treatment and pollutant removal applications, such as desalination and water purification. Their high water permeability, ion selectivity, and excellent stability make them suitable for efficient water treatment processes. On the other hand, MBenes are emerging as versatile materials with significant potential in various biomedical applications, particularly in biosensing, cancer therapy, and the treatment of neurodegenerative diseases. However, several challenges hinder their practical implementation in biomedical and environmental fields. One significant issue is the scalability of synthesis methods; producing MBenes in large quantities while maintaining high purity and uniformity is often complex and costly. Moreover, the stability of MBenes and their composites under different environmental and biological conditions raises concerns, as they may undergo degradation or lose their functional properties over time, which could limit their long-term effectiveness. Additionally, there is a need for comprehensive toxicity assessments to ensure the safety of MBenes in biomedical applications, particularly when interacting with human tissues or biological systems. This review aims to systematically investigate the environmental and biomedical applications of MBenes and their composites, emphasizing their unique characteristics and potential roles in addressing pressing global challenges. Furthermore, the review will identify and discuss the existing challenges and limitations in the operational performance of MBenes and their composites, providing a critical assessment of their current state in various applications. Materials science ; Nanotechnology MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Graphene and Nanomaterials Applications
Authors: Shihao Zang | Adam J. Hauser | Sanjib Paul | Glen M. Hocky | Stefano Sacanna
Source: Nature Materials (article, 2024-06-03)
Field: Materials Science — Materials Chemistry

Enabling three-dimensional real-space analysis of ionic colloidal crystallization Crystallization ; Colloidal crystal ; Nucleation ; Materials science ; Colloid ; Ionic bonding ; Crystal growth ; Chemical physics ; Small-angle X-ray scattering ; Crystal (programming language) ; Dynamic light scattering ; Confocal microscopy ; Scattering ; Crystallography ; Nanotechnology ; Chemistry ; Ion ; Optics ; Nanoparticle ; Physics ; Physical chemistry ; Computer science Material Dynamics and Properties ; Geochemistry and Geologic Mapping
Authors: Filip Van Lijsebetten | Stephan Maes | Johan M. Winne | Filip Du Prez
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Thermoswitchable catalysis to inhibit and promote plastic flow in vitrimers Acid-base catalysis is a common strategy to induce covalent bond exchanges in dynamic polymer networks. Strong acids or strong bases can promote rapid network rearrangements, and are simultaneously preferred catalysts for chemical reactions where maximum efficiency at the lowest possible temperature is aimed for. However, within the context of dynamic polymer networks, the incorporation of highly active catalysts can negatively affect the longer term application potential. Network dynamicity can diminish through catalyst ageing or quenching and highly active catalysts may prematurely activate bond exchanges, leading to dimensional instability and thus low creep resistance of the polymer networks. Herein, we present several examples where we explicitly explored weak acids (carboxylic acids) as catalysts for dynamic bond exchanges, using vinylogous urethanes (VU) as a well-understood protic acid catalysed vitrimer chemistry. Surprisingly, we have found that the sought-after long-term stability offered by a weak acid does not necessarily bring lower activity at high temperature. In fact, the weak acids show a remarkable thermoswitchable catalytic behaviour, going from an inactive hydrogen bonded state to an active state where the polymer matrix is protonated, with a profound impact on the network reactivity and rheology. Carboxylic acids with different electronic or steric environments show clear reactivity trends and their fine-tuning resulted in the most thermally responsive VU vitrimers studied to date. Our findings point out that catalyst choice and design for vitrimers is only poorly informed by catalyst performance in more traditional chemical reactions (in solvent), and that a more tailored catalyst design holds great promise for the field of vitrimers. Catalysis ; Reactivity (psychology) ; Chemistry ; Steric effects ; Polymer ; Context (archaeology) ; Covalent bond ; Brønsted–Lowry acid–base theory ; Protonation ; Organic chemistry ; Combinatorial chemistry Polymer composites and self-healing ; Marine Sponges and Natural Products ; Photochromic and Fluorescence Chemistry
Authors: Rishi Verma | Charvi Singhvi | Amrit Venkatesh | Vivek Polshettiwar
Source: Nature Communications (article, 2024-08-12)
Field: Chemistry — Inorganic Chemistry

Defects tune the acidic strength of amorphous aluminosilicates Crystalline zeolites have high acidity but limited utility due to microporosity, whereas mesoporous amorphous aluminosilicates offer better porosity but lack sufficient acidity. In this work, we investigated defect engineering to fine-tune the acidity of amorphous acidic aluminosilicates (AAS). Here we introduced oxygen vacancies in AAS to synthesize defective acidic aluminosilicates (D-AAS). <sup>1</sup>H, <sup>27</sup>Al, and <sup>17</sup>O solid-state nuclear magnetic resonance (NMR) studies indicated that defects induced localized structural changes around the acidic sites, thereby modifying their acidity. X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared (FTIR) spectroscopy studies substantiated that oxygen vacancies alter the chemical environment of Brønsted acidic sites of AAS. The effect of defect creation in AAS on its acidity and catalytic behavior was demonstrated using four different acid-catalyzed reactions namely, styrene oxide ring opening, vesidryl synthesis, Friedel-Crafts alkylation, and jasminaldehyde synthesis. The defects played a role in activating reactants during AAS-catalyzed reactions, enhancing the overall catalytic process. This was supported by in-situ FTIR, which provided insights into the molecular-level reaction mechanism and the role of defects in reactant activation. This study demonstrates defect engineering as a promising approach to fine-tune acidity in amorphous aluminosilicates, bridging the porosity and acidity gaps between mesoporous amorphous aluminosilicates and crystalline zeolites. Aluminosilicate ; Amorphous solid ; Fourier transform infrared spectroscopy ; Mesoporous material ; Catalysis ; X-ray photoelectron spectroscopy ; Chemical engineering ; Materials science ; Porosity ; Inorganic chemistry ; Chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Glass properties and applications
Authors: Haitao Cai | Leilei Hu | Yangyang Gao | Conghao Wu | Youhao Wei | Yuhui Yang
Source: Chemical Engineering Journal (article, 2024-10-28)
Field: Materials Science — Materials Chemistry

Reversible Multi-Color optical switch utilizing tetraphenylethylene and spiropyran Complexes: Applications in advanced information encryption Spiropyran ; Tetraphenylethylene ; Encryption ; Optical switch ; Computer science ; Materials science ; Chemistry ; Nanotechnology ; Optoelectronics ; Computer network ; Photochromism ; Aggregation-induced emission ; Physics ; Optics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection
Authors: Akshat Chaudhari | Chakradhar Guntuboina | Hongshuo Huang | Amir Barati Farimani
Source: Computational Materials Science (article, 2024-07-31)
Field: Materials Science — Materials Chemistry

AlloyBERT: Alloy property prediction with large language models The pursuit of novel alloys tailored to specific requirements poses significant challenges for researchers in the field. This underscores the importance of developing predictive techniques for essential physical properties of alloys based on their chemical composition and processing parameters. This study introduces AlloyBERT, a transformer encoder-based model designed to predict properties such as elastic modulus and yield strength of alloys using textual inputs. Leveraging the pre-trained RoBERTa and BERT encoder model as its foundation, AlloyBERT employs self-attention mechanisms to establish meaningful relationships between words, enabling it to interpret human-readable input and predict target alloy properties. By combining a tokenizer trained on our textual data and a RoBERTa encoder pre-trained and fine-tuned for this specific task, we achieved a mean squared error (MSE) of 0.00015 on the Multi Principal Elemental Alloys (MPEA) data set and 0.00527 on the Refractory Alloy Yield Strength (RAYS) dataset using BERT encoder. This surpasses the performance of shallow models, which achieved a best-case MSE of 0.02376 and 0.01459 on the MPEA and RAYS datasets respectively. Our results highlight the potential of language models in material science and establish a foundational framework for text-based prediction of alloy properties that does not rely on complex underlying representations, calculations, or simulations. Encoder ; Computer science ; Alloy ; Mean squared error ; Artificial intelligence ; Set (abstract data type) ; Yield (engineering) ; Transformer ; Property (philosophy) ; Principal component analysis ; Machine learning ; Natural language processing ; Materials science ; Mathematics ; Statistics ; Physics Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition
Authors: Zhi Wang | Yuchen Wang | Tianyang Xu | Li Li | Christine M. Aikens | Zhiyong Gao | Mohammad Azam | Chen‐Ho Tung | Di Sun
Source: Angewandte Chemie International Edition (article, 2024-04-06)
Field: Materials Science — Materials Chemistry

Temperature‐Controlled Selective Formation of Silver Nanoclusters and Their Transformation to the Same Product Herein, two atomically precise silver nanoclusters, Ag54 and Ag33, directed by inner anion templates (CrO<sub>4</sub> <sup>2-</sup> and/or Cl<sup>-</sup>), are initially isolated as a mixed phase from identical reactants across a wide temperature range (20-80 °C). Interestingly, fine-tuning the reaction temperature can realize pure phase synthesis of the two nanoclusters; that is, a metastable Ag54 is kinetically formed at a low temperature (20 °C), whereas such a system is steered towards a thermodynamically stable Ag33 at a relatively high temperature (80 °C). Electrospray ionization mass spectrometry illustrates that the stability of Ag33 is superior to that of Ag54, which is further supported by density functional theory calculations. Importantly, the difference in structural stability can influence the pathway of 1,4-bis(pyrid-4-yl)benzene induced transformation reaction starting from Ag54 and Ag33. The former undergoes a dramatic breakage-reorganization process to form an Ag<sub>31</sub> dimer (Ag31), while the same product can be also achieved from the latter following a noninvasive ligand exchange process. Both the Ag54 and Ag33 have the potential for further remote laser ignition applications. This work not only demonstrates how temperature controls the isolation of a specific phase, but also sheds light on the structural transformation pathway of nanoclusters with different stability. Nanoclusters ; Transformation (genetics) ; Product (mathematics) ; Materials science ; Chemistry ; Nanotechnology ; Mathematics ; Geometry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Qi Zhou | Xue Dong | Guanyu Chi | Xiaoyu Cao | Ningjin Zhang | Shitao Wu | Yanhang Ma | Zhihui Zhang | Liang Zhang
Source: Journal of the American Chemical Society (article, 2024-08-05)
Field: Materials Science — Materials Chemistry

Cinquefoil Knot Possessing Dynamic and Tunable Metal Coordination While the majority of knots are made from the metal-template approach, the use of entangled, constrained knotted loops to modulate the coordination of the metal ions remains inadequately elucidated. Here, we report on the coordination chemistry of a 140-atom-long cinquefoil knotted strand comprising five tridentate and five bidentate chelating vacancies. The knotted loop is prepared through the self-assembly of asymmetric “3 + 2” dentate ligands with copper(II) ions that favor five-coordination geometry. The formation of the copper(II) pentameric helicate is confirmed by X-ray crystallography, while the corresponding copper(II) knot is characterized by XPS and LR-/HR ESI-MS. Upon removal of the original template, the knotted ligand facilitates zinc(II) ions, which typically form four- or six-coordination geometries, resulting in the formation of an otherwise inaccessible zinc(II) metallic knot with coordinatively unsaturated metal centers. The coordination numbers and geometries of the zinc(II) cations are undoubtedly determined by X-ray crystallography. Despite the kinetically labile nature and high reversibility of the zinc(II) complex preventing the detection of 5-to-6 coordination equilibrium in solution, the effects on metal-ion coordination induced by knotting hold promise for fine-tuning the coordination of metal complexes. Chemistry ; Knot (papermaking) ; Metal ; Combinatorial chemistry ; Organic chemistry ; Chemical engineering Silicone and Siloxane Chemistry ; Bone Tissue Engineering Materials ; Supramolecular Chemistry and Complexes
Authors: Saiful Islam | Md Rahmatuzzaman Rana | Prima Das | Karimul Hoque | S. H. Naqib | M. A. Ali
Source: Physica Scripta (article, 2024-04-11)
Field: Materials Science — Materials Chemistry

DFT insights into <i>i</i>-MAB phase, Mo<sub>4</sub>Y<sub>2</sub>Al<sub>3</sub>B<sub>6</sub>: a potential thermal barrier coating and solar heat reducing material Abstract We have investigated the physical properties of the i -MAB: Mo 4 Y 2 Al 3 B 6 phase via the density functional theory (DFT) approach. The optical properties, thermal properties, and Vickers hardness of the compound Mo 4 Y 2 Al 3 B 6 have been studied theoretically for the first time. The correctness of the fine-tuned structural parameters is confirmed by their close match with experimental results. The compound’s metallic nature is established by an analysis of its electronic band structure, which is demonstrated by the overlap of the valence and conduction bands at the Fermi level. The mechanical and dynamic stability of the compound is supported by the single crystal elastic constants and computed phonon dispersion curve. The brittleness and machinability index has been studied to predict its usefulness in any form/shape. The compound’s ability to be exfoliated into 2D nanosheets has been proven by the f -index value. The obtained Vickers hardness value indicate the materials’ softness and ease of machining, aligning with the experimental findings. The thermodynamic properties are evaluated through phonon dispersion curves, including Debye temperature, free energy, enthalpy, entropy, and specific heat capacity. The potential of Mo 4 Y 2 Al 3 B 6 as a thermal barrier coating (TBC) material is demonstrated by its low minimum thermal conductivity ( K min ), low volume expansion coefficient and high melting temperature ( T m ). Key optical parameters, including dielectric functions, refractive index, photoconductivity, reflectivity, absorption coefficient, and loss function, have been computed and analyzed. The reflectivity spectrum suggests that the titled compound acts as a promising coating material for mitigating solar heating. Materials science ; Debye model ; Thermal conductivity ; Heat capacity ; Condensed matter physics ; Vickers hardness test ; Thermodynamics ; Composite material ; Physics MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Intermetallics and Advanced Alloy Properties
Authors: Deming Tan | Xuelin Fan
Source: Polymers (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

COF-Based Photocatalysts for Enhanced Synthesis of Hydrogen Peroxide Covalent Organic Frameworks (COFs), with their intrinsic structural regularity and modifiable chemical functionality, have burgeoned as a pivotal material in the realm of photocatalytic hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) synthesis. This article reviews the recent advancements and multifaceted approaches employed in using the unique properties of COFs for high-efficient photocatalytic H<sub>2</sub>O<sub>2</sub> production. We first introduced COFs and their advantages in the photocatalytic synthesis of H<sub>2</sub>O<sub>2</sub>. Subsequently, we spotlight the principles and evaluation of photocatalytic H<sub>2</sub>O<sub>2</sub> generation, followed by various strategies for the incorporation of active sites aiming to optimize the separation and transfer of photoinduced charge carriers. Finally, we explore the challenges and future prospects, emphasizing the necessity for a deeper mechanistic understanding and the development of scalable and economically viable COF-based photocatalysts for sustainable H<sub>2</sub>O<sub>2</sub> production. Photocatalysis ; Hydrogen peroxide ; Nanotechnology ; Materials science ; Biochemical engineering ; Organic synthesis ; Covalent bond ; Chemistry ; Catalysis ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Zhuchunguang Liu | Zhijun Wang | Huan Mu | YG Zhou | Jiliang Zhou | Zhaowen Dong
Source: Nature Communications (article, 2024-11-14)
Field: Chemistry — Inorganic Chemistry

Synthesis and redox catalysis of Carbodiphosphorane ligated stannylene Heavier group 14 carbene analogues, exhibiting transition-metal-like behavior, display remarkable capability for small molecule activation and coordination chemistry. However, their application in redox catalysis remains elusive. In this paper, we report the synthesis and isolation of a stannylene with carbodiphosphorane ligand. The nucleophilic reactivity at the divalent tin center is elucidated by computational and reactivity studies. Moreover, this stannylene exhibits catalytic activity in the hydrodefluorination reaction of fluoroarenes. Mechanistic investigations into the elementary steps confirm a Sn<sup>II</sup>/Sn<sup>IV</sup> redox cycle involving C-F oxidative addition, F/H ligand metathesis, and C-H reductive elimination. This low-valent Sn<sup>II</sup> catalytic system resembles the classical transition metal catalysis. Notably, this represents metallomimetic redox catalysis utilizing carbene analogue with heavier group 14 element as a catalyst. Redox ; Catalysis ; Oxidation reduction ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Inorganic chemistry Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry ; Organometallic Complex Synthesis and Catalysis
Authors: Haojie Yang | Hongbao Sun | Yinghan Chen | Yayue Wang | Cheng Yang | Fang Yuan | Xiaoai Wu | Wei Chen | Ping Yin | Yong Liang | Haoxing Wu
Source: JACS Au (article, 2024-05-30)
Field: Chemistry — Organic Chemistry

Enabling Universal Access to Rapid and Stable Tetrazine Bioorthogonal Probes through Triazolyl-Tetrazine Formation Despite the immense potential of tetrazine bioorthogonal chemistry in biomedical research, the in vivo performance of tetrazine probes is challenged by the inverse correlation between the physiological stability and reactivity of tetrazines. Additionally, the synthesis of functionalized tetrazines is often complex and requires specialized reagents. To overcome these issues, we present a novel tetrazine scaffold-triazolyl-tetrazine-that can be readily synthesized from shelf-stable ethynyl-tetrazines and azides. Triazolyl-tetrazines exhibit improved physiological stability along with high reactivity. We showcase the effectiveness of this approach by creating cell-permeable probes for protein labeling and live cell imaging, as well as efficiently producing <sup>18</sup>F-labeled molecular probes for positron emission tomography imaging. By utilizing the readily available pool of functionalized azides, we envisage that this modular approach will provide universal accessibility to tetrazine bioorthogonal tools, facilitating applications in biomedicine and materials science. Tetrazine ; Bioorthogonal chemistry ; Computer science ; Chemistry ; Programming language ; Combinatorial chemistry ; Click chemistry Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Chemical Synthesis and Analysis
Authors: Guillermina Ferro‐Flores | Alejandra Ancira-Cortez | Blanca Ocampo‐García | Laura Meléndez‐Alafort
Source: Nanomaterials (article, 2024-01-31)
Field: Materials Science — Materials Chemistry

Molecularly Targeted Lanthanide Nanoparticles for Cancer Theranostic Applications Injectable colloidal solutions of lanthanide oxides (nanoparticles between 10 and 100 nm in size) have demonstrated high biocompatibility and no toxicity when the nanoparticulate units are functionalized with specific biomolecules that molecularly target various proteins in the tumor microenvironment. Among the proteins successfully targeted by functionalized lanthanide nanoparticles are folic receptors, fibroblast activation protein (FAP), gastrin-releasing peptide receptor (GRP-R), prostate-specific membrane antigen (PSMA), and integrins associated with tumor neovasculature. Lutetium, samarium, europium, holmium, and terbium, either as lanthanide oxide nanoparticles or as nanoparticles doped with lanthanide ions, have demonstrated their theranostic potential through their ability to generate molecular images by magnetic resonance, nuclear, optical, or computed tomography imaging. Likewise, photodynamic therapy, targeted radiotherapy (neutron-activated nanoparticles), drug delivery guidance, and image-guided tumor therapy are some examples of their potential therapeutic applications. This review provides an overview of cancer theranostics based on lanthanide nanoparticles coated with specific peptides, ligands, and proteins targeting the tumor microenvironment. Lanthanide ; Nanoparticle ; Materials science ; Drug delivery ; Biocompatibility ; Chemistry ; Nanotechnology ; Organic chemistry Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics ; Radiopharmaceutical Chemistry and Applications