jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ana Kraš | Ingrid Milošev
Source: Journal of The Electrochemical Society (article, 2023-02-01)
Field: Chemistry — Inorganic Chemistry

The Aqueous Chemistry of Zirconium as a Basis for Better Understanding the Formation of Zirconium Conversion Coatings: Updated Thermodynamic Data This work tackles the aqueous chemistry of Zr, aiming to contribute to a better understanding of Zr conversion coatings as one of the important contemporary means of corrosion protection. Equilibrium predominance diagrams based on experimentally confirmed Zr–OH and Zr–F aqueous species concerning Zr amorphous solid phase, along with an updated Zr E −pH (Pourbaix) diagram, are constructed. Since ZrO 2+ existence had been conclusively disproven in both the aqueous and solid states, we chose to depict mononuclear species with ZrOH 3+ and polynuclear with Zr 4 (OH) 8 8+ . The formation of the Zr solid phase is assumed to include Zr tetrameric species, Zr 4 (OH) 8 8+ , as a fundamental building block thereof. The role of F – and ZrF 6 2– ions in Zr conversion baths and subsequently formed coatings is described. The introduction of ZrF 6 2– anions keeps Zr solvated in the form of a complex, thus preventing the early onset of hydrolysis. The conversion of Zr species and the coating formation mechanism are further discussed from electrochemical and sol-gel perspectives, aiming to give a foundation for future predictions and rationalisation of Zr conversion coating formation, with the possibility of extensions to various bath additives. Zirconium ; Aqueous solution ; Pourbaix diagram ; Zirconium alloy ; Materials science ; Electrochemistry ; Inorganic chemistry ; Chemistry ; Chemical engineering ; Physical chemistry Radioactive element chemistry and processing ; Corrosion Behavior and Inhibition ; Nuclear materials and radiation effects
Authors: Kisan Chhetri | Anup Adhikari | Jyotendra Kunwar | Debendra Acharya | Roshan Mangal Bhattarai | Young Sun Mok | Achyut Adhikari | Amar Prasad Yadav | Hak Yong Kim
Source: International Journal of Energy Research (article, 2023-09-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Research Trends on Zeolitic Imidazolate Framework-8 and Zeolitic Imidazolate Framework-67-Based Hybrid Nanocomposites for Supercapacitor Application Recently, Zeolitic Imidazolate Frameworks (ZIFs) and their hybrid composites have incited a lot of interest in the research community and have shown promising potential in supercapacitors owing to their excellent conductivity, high surface area, tunable structure, rich redox chemistry, composition diversity, etc. Even though many ZIFs are being studied for the advancement of electrode materials used for energy storage applications, in this review, we are focused on ZIF-8 and ZIF-67 only. The electrochemical performance of pure ZIFs is poor due to low electronic conductivity and poor cycling life. To counter this, ZIFs are mixed with other materials like conducting polymers, other transitional metals composites, and activated carbons to prepare hybrid composites. Furthermore, the highly porous structure and large surface area of the ZIFs cage act as an ideal template for designing composites with excellent supercapacitor applications. This reviewis focus on the synthesis and electrochemical performance of such materials. This review is divided into two main parts: the design and synthesis of ZIF-8 and ZIF-67 derivatives for supercapacitor applications and the electrochemical performance of ZIF-8 and ZIF-67-based derivatives in three-electrode and two-electrode setups. Lastly, the challenges and obstacles encountered while employing ZIF-8 and ZIF-67-based composites in supercapacitors will be reviewed and commented on. Zeolitic imidazolate framework ; Supercapacitor ; Imidazolate ; Materials science ; Nanocomposite ; Electrochemistry ; Nanotechnology ; Electrode ; Electrochemical energy storage ; Metal-organic framework ; Chemical engineering ; Chemistry ; Adsorption ; Organic chemistry Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; MXene and MAX Phase Materials
Authors: Francisco Nunes de Souza Neto | Leonardo Antônio de Morais | Luiz Fernando Gorup | Lucas S. Ribeiro | T. Martins | Thayse Yumi Hosida | Patricia Francatto | Débora Barros Barbosa | Emerson R. Camargo | Alberto Carlos Botazzo Delbem
Source: Colloids and Interfaces (article, 2023-11-08)
Field: Materials Science — Materials Chemistry

Facile Synthesis of PVP-Coated Silver Nanoparticles and Evaluation of Their Physicochemical, Antimicrobial and Toxic Activity This study focuses on the synthesis of silver nanoparticles (AgNPs) at different high concentrations and investigates their physicochemical properties, antimicrobial activity, and cytotoxicity. AgNPs were synthesized using the alcohol reduction process, involving the reduction of AgNO3 and its subsequent stabilization via PVP at 80 °C for 4 h. The AgNO3/PVP molar ratio and the average molecular weight were modified in this study. Characterization analyses revealed that the synthesized AgNPs exhibited characteristic surface plasmon resonance absorption peaks at approximately 415 nm, as observed in the UV–Vis spectrum. The results presented in X-ray diffractograms confirmed the face-centered cubic structure of metallic Ag in the nanoparticles. The nanoparticles demonstrated uniform size and shape, with controllable dimensions ranging from 3 to 800 nm. Regarding antimicrobial activity, the MIC solutions exhibited higher potency against the planktonic cells of Candida albicans. The determination of inhibition halos indicated that the silver nanoparticles had an impact on the microorganisms Streptococcus mutans, Candida albicans, and Actinomyces israelii. Furthermore, lower-concentration compositions showed reduced cytotoxic effects compared to higher-concentration particles. Based on the findings, it was concluded that the AgNO3/PVP molar ratio plays a crucial role in the production of AgNPs. These synthesized nanoparticles exhibit desirable physicochemical properties and demonstrate potential antimicrobial activity and controlled cytotoxicity. Surface plasmon resonance ; Silver nanoparticle ; Antimicrobial ; Streptococcus mutans ; Nuclear chemistry ; Nanoparticle ; Cytotoxicity ; Candida albicans ; Chemistry ; Corpus albicans ; Nanotechnology ; Materials science ; Bacteria ; Microbiology ; Organic chemistry ; In vitro ; Biochemistry Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Wanqi Su | Peng Xu | Roland Petzold | Jiyao Yan | Tobias Ritter
Source: Organic Letters (article, 2023-02-03)
Field: Chemistry — Organic Chemistry

Ligand-to-Copper Charge-Transfer-Enabled C–H Sulfoximination of Arenes Herein, we report a photoinduced sulfoximine-to-copper charge-transfer-enabled generation of sulfoximinyl radicals directly from <i>NH</i>-sulfoximines for C-H sulfoximination of arenes via radical addition. Through copper-LMCT, N-arylation of <i>NH</i>-sulfoximines was achieved for the first time using arenes of different electronic structures as the aryl donors. Chemistry ; Copper ; Aryl ; Radical ; Charge (physics) ; Ligand (biochemistry) ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Receptor Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Siddhartha De | Arpan Mondal | Ze‐Yu Ruan | Ming‐Liang Tong | Richard A. Layfield
Source: Chemistry - A European Journal (article, 2023-04-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dynamic Magnetic Properties of Germole‐ligated Lanthanide Sandwich Complexes The first germole-ligated single-molecule magnets are reported, with contrasting properties found for the near-linear sandwich complexes [(η<sup>8</sup> -COT)Ln(η<sup>5</sup> -Cp<sup>Ge</sup> ]<sup>-</sup> , where Ln=Dy (1<sub>Dy</sub> ) or Er (1<sub>Er</sub> ), COT is cyclo-octatetraenyl and Cp<sup>Ge</sup> is [GeC<sub>4</sub> -2,5-(SiMe<sub>3</sub> )<sub>2</sub> -3,4-Me<sub>2</sub> ]<sup>2-</sup> . Whereas 1<sub>Er</sub> has an energy barrier of 120(1) cm<sup>-1</sup> in zero applied field and open hysteresis loops up to 10 K, the relaxation in 1<sub>Dy</sub> is characterized by quantum tunneling within the ground state. Lanthanide ; Materials science ; Chemistry ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Polyoxometalates: Synthesis and Applications
Authors: Chao Li | Jiamin Huang | Liwen Yuan | Wenqing Xie | Yupeng Ying | Chengzhe Li | Yahang Yu | Yuanhu Pan | Wei Qu | Haihong Hao | Samah Attia Algharib | Dongmei Chen | Shuyu Xie
Source: Theranostics (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Recent progress of emitting long-wavelength carbon dots and their merits for visualization tracking, target delivery and theranostics As a novel strategy for <i>in vivo</i> visualization tracking and monitoring, carbon dots (CDs) emitting long wavelengths (LW, 600-950 nm) have received tremendous attention due to their deep tissue penetration, low photon scattering, satisfactory contrast resolution and high signal-to-background ratios. Although, the mechanism of CDs emitting LW remains controversial and what properties are best for <i>in vivo</i> visualization have not been specifically elucidated, it is more conducive to the <i>in vivo</i> application of LW-CDs through rational design and ingenious synthesis based on the appreciation of the luminescence mechanism. Therefore, this review analyzes the current tracer technologies applied <i>in vivo</i> and their advantages and disadvantages, with emphasis on the physical mechanism of emitting LW fluorescence for <i>in vivo</i> imaging. Subsequently, the general properties and merits of LW-CDs for tracking and imaging are summarized. More importantly, the factors affecting the synthesis of LW-CDs and its luminescence mechanism are highlighted. Simultaneously, the application of LW-CDs for disease diagnosis, integration of diagnosis and therapy are summarized. Finally, the bottlenecks and possible future directions of LW-CDs in visualization tracking and imaging <i>in vivo</i> are detailly discussed. Visualization ; In vivo ; Nanotechnology ; Luminescence ; Computer science ; Materials science ; Tracking (education) ; Biomedical engineering ; Optoelectronics ; Medicine ; Artificial intelligence Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: David Weinzierl | Magdalena Piringer | Paul Zebrowski | Lotte Stockhammer | Mario Waser
Source: Organic Letters (article, 2023-04-25)
Field: Chemistry — Organic Chemistry

Photochemical Wolff Rearrangement Initiated Generation and Subsequent α-Chlorination of C1 Ammonium Enolates The enantioselective synthesis of α-chlorinated carboxylic acid esters with er up to 99:1 and yields up to 82% was achieved via a one-pot multistep protocol starting from α-diazoketones. This process proceeds via a photochemical Wolff rearrangement, trapping of the generated ketene with a chiral Lewis base catalyst, subsequent enantioselective α-chlorination, and a final nucleophilic displacement of the bound catalyst. The obtained products were successfully utilized for stereospecific nucleophilic displacement reactions with <i>N</i>- and <i>S</i>-nucleophiles. Chemistry ; Wolff rearrangement ; Nucleophile ; Ketene ; Enantioselective synthesis ; Lewis acids and bases ; Catalysis ; Stereospecificity ; Medicinal chemistry ; Photochemistry ; Organic chemistry ; Combinatorial chemistry Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Nicholas Ballard
Source: Polymer International (review, 2023-11-30)
Field: Chemistry — Organic Chemistry

Designing acrylic latexes for pressure‐sensitive adhesives: a review Abstract Pressure‐sensitive adhesives (PSAs) are essential components of a large number of commercial products. The immense range of substrates that are required to be bonded, coupled with the challenging adhesive properties that are required in many applications, requires the development of PSAs with controllable structure. In this review, the development of acrylic latexes for use in PSA applications is discussed, with a particular emphasis on how to adjust the synthetic process to control adhesive properties. Following a general introduction to PSAs, a brief overview of the fundamental rheological properties that control adhesive behavior is given. Subsequently, routes to improve PSA performance through controlling the polymerization process are described. Finally, more complex systems that involve structured latexes and multiphase hybrids are detailed. The review concludes with a summary of future challenges for the field. © 2023 Society of Industrial Chemistry. Adhesive ; Pressure sensitive ; Materials science ; Rheology ; Polymer science ; Computer science ; Process engineering ; Nanotechnology ; Composite material ; Engineering Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers ; biodegradable polymer synthesis and properties
Authors: Tuhin Mandal | Ashish Ghosh | Shiv Rag Mishra | Sarvesh Kumar Pandey | Vikram Singh
Source: Nanoscale Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Development of fluorescent carbon nanoparticles from<i>Madhuca longifolia</i>flower for the sensitive and selective detection of Cr<sup>6+</sup>: a collective experimental–computational approach Herein, blue-emitting carbon nanoparticles (CNPs) were synthesized using the <i>Madhuca longifolia</i> flower for the highly selective and sensitive detection of Cr<sup>6+</sup> ions in aqueous media using a simple, green, and cost-effective approach, and computational experiments were also performed. The prepared CNPs were well-dispersed in water with an average diameter of 12 nm and functionalized with carbonyl, hydroxyl and carboxylic acid groups. The decrease in the fluorescence intensity of the CNPs with an increase in the content of Cr<sup>6+</sup> provided an important signal for the sensitive and selective detection of Cr<sup>6+</sup> in aqueous media. The limit of detection for Cr<sup>6+</sup> in an aqueous medium was found to be 103 ppb, which is more sensitive in comparison with the previously reported study. Furthermore, the validation of the proposed higher sensing feature and more selective nature of the CNPs towards Cr<sup>6+</sup> was also explained using an <i>in silico</i> approach. The results from the theoretical calculations based on the DFT approach demonstrated that the binding energy (BE) of the CNPs with three transition metal (TM) cations (Cr<sup>6+</sup>, Fe<sup>3+</sup>, and Hg<sup>2+</sup>) follows the order of Cr<sup>6+</sup> > Fe<sup>3+</sup> > Hg<sup>2+</sup>, where the Cr<sup>6+</sup> TM cation associated with the CNPs possesses the highest valence state, showing the highest sensing feature and highest selectivity among the investigated ions, as expected. The metal ions associated with the CNPs having a higher charge and a smaller radius indicated a higher BE and larger degree of deformation of the CNPs. Moreover, to achieve new insights into the structural, stability/energetics, and electronic features, some useful tools, such as NCI-plot, HOMO-LUMO gap, MESP, and QTAIM analysis were employed, which facilitated noteworthy outcomes. Metal ions in aqueous solution ; Detection limit ; Fluorescence ; Chemistry ; Aqueous solution ; Nanoparticle ; Ion ; Valence (chemistry) ; Metal ; Selectivity ; Analytical Chemistry (journal) ; Nanotechnology ; Physical chemistry ; Materials science ; Chromatography ; Organic chemistry ; Physics Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors
Authors: Liam James Dodd | Cássio Lima | David C. Milán | Alex R. Neale | Benedict Saunders | Bowen Zhang | Andrei Sarua | Royston Goodacre | Laurence J. Hardwick | Martin Kuball | Tom Hasell
Source: Polymer Chemistry (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Raman analysis of inverse vulcanised polymers Raman analysis has been found to provide otherwise hard to obtain information on inverse vulcanised polymers, including their homogeneity, sulfur rank, and unpolymerised sulfur content. Inverse ; Raman spectroscopy ; Computer science ; Mathematics ; Optics ; Physics ; Geometry Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Tribology and Wear Analysis
Authors: Kaikai Pang | Minhui Yuan | Qiang Zhang | Yanan Li | Yuyou Zhang | Wenjie Zhou | Gang Wu | Xiaojian Tan | Jacques Noudem | Chen Cui | Haoyang Hu | Jiehua Wu | Peng Sun | Guoqiang Liu | Jun Jiang
Source: Small (article, 2023-11-10)
Field: Materials Science — Materials Chemistry

High Performance Thermoelectric Power of Bi<sub>0.5</sub>Sb<sub>1.5</sub>Te<sub>3</sub>Through Synergistic Cu<sub>2</sub>GeSe<sub>3</sub>and Se Incorporations Bi<sub>2</sub>Te<sub>3</sub>-based alloys are the benchmark for commercial thermoelectric (TE) materials, the widespread demand for low-grade waste heat recovery and solid-state refrigeration makes it imperative to enhance the figure-of-merits. In this study, high-performance Bi<sub>0.5</sub>Sb<sub>1.5</sub>Te<sub>3</sub> (BST) is realized by incorporating Cu<sub>2</sub>GeSe<sub>3</sub> and Se. Concretely, the diffusion of Cu and Ge atoms optimizes the hole concentration and raises the density-of-states effective mass (m<sub>d</sub> <sup>*</sup>), compensating for the loss of "donor-like effect" exacerbated by ball milling. The subsequent Se addition further increases m<sub>d</sub> <sup>*</sup>, enabling a total 28% improvement of room-temperature power factor (S<sup>2</sup>σ), reaching 43.6 µW cm<sup>-1</sup> K<sup>-2</sup> compared to the matrix. Simultaneously, the lattice thermal conductivity is also significantly suppressed by multiscale scattering sources represented by Cu-rich nanoparticles and dislocation arrays. The synergistic effects yield a peak ZT of 1.41 at 350 K and an average ZT of 1.23 (300-500 K) in the Bi<sub>0.5</sub>Sb<sub>1.5</sub>Te<sub>2.94</sub>Se<sub>0.06</sub> + 0.11 wt.% Cu<sub>2</sub>GeSe<sub>3</sub> sample. More importantly, the integrated 17-pair TE module achieves a conversion efficiency of 6.4%, 80% higher than the commercial one at ΔT = 200 K. These results validate that the facile composition optimization of the BST/Cu<sub>2</sub>GeSe<sub>3</sub>/Se is a promising strategy to improve the application of BST-based TE modules. Materials science ; Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Seebeck coefficient ; Scattering ; Analytical Chemistry (journal) ; Thermodynamics ; Composite material ; Chemistry ; Optics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: Dimitrios Christofidellis | Giorgio Giannone | Jannis Born | Ole Winther | Teodoro Laino | Matteo Manica
Source: arXiv (Cornell University) (preprint, 2023-01-29)
Field: Materials Science — Materials Chemistry

Unifying Molecular and Textual Representations via Multi-task Language Modelling The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions. Computer science ; Task (project management) ; Domain (mathematical analysis) ; Field (mathematics) ; Obstacle ; Artificial intelligence ; Representation (politics) ; Automation ; Natural language understanding ; Language model ; Range (aeronautics) ; Natural language ; Generative model ; Domain-specific language ; Generative grammar ; Machine learning ; Human–computer interaction ; Software engineering ; Systems engineering Machine Learning in Materials Science ; Topic Modeling ; Computational Drug Discovery Methods
Authors: Shengyi Hu | Chun Huang
Source: Batteries (article, 2023-04-17)
Field: Materials Science — Materials Chemistry

Machine-Learning Approaches for the Discovery of Electrolyte Materials for Solid-State Lithium Batteries Solid-state lithium batteries have attracted considerable research attention for their potential advantages over conventional liquid electrolyte lithium batteries. The discovery of lithium solid-state electrolytes (SSEs) is still undergoing to solve the remaining challenges, and machine learning (ML) approaches could potentially accelerate the process significantly. This review introduces common ML techniques employed in materials discovery and an overview of ML applications in lithium SSE discovery, with perspectives on the key issues and future outlooks. Lithium (medication) ; Electrolyte ; Computer science ; Key (lock) ; Process (computing) ; Lithium battery ; Process engineering ; Engineering ; Chemistry ; Computer security ; Medicine ; Electrode ; Ion Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Lun Che | Zhongping He | Kaiyuan Zheng | Tianyu Si | Meiling Ge | Hong Cheng | Ling‐Rong Zeng
Source: Materials Today Communications (article, 2023-11-09)
Field: Materials Science — Materials Chemistry

Deep learning in alloy material microstructures: Application and prospects Deep learning ; Microstructure ; Materials science ; Workflow ; Alloy ; Artificial intelligence ; Segmentation ; Machine learning ; Computer science ; Metallurgy Machine Learning in Materials Science ; Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques