jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Subhash Mandal | Debmalya Roy | Kingsuk Mukhopadhyay | Mayank Dwivedi | Mangala Joshi
Source: RSC Applied Interfaces (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Mechanistic insight into the role of the aspect ratio of nanofillers in the gas barrier properties of polymer nanocomposite thin films The introduction and processing parameters of 2D graphene flakes into a polymer matrix were altered in order to understand the impact of dispersed flake geometry on the physical properties of nanocomposites. Nanocomposite ; Materials science ; Polymer ; Polymer nanocomposite ; Composite material ; Nanotechnology ; Thin film ; Chemical engineering ; Engineering Polymer Nanocomposite Synthesis and Irradiation ; Nanotechnology research and applications ; High voltage insulation and dielectric phenomena
Authors: Harrison Landfield | Nicholas Kalamaris | Muzhou Wang
Source: Science Advances (article, 2024-07-03)
Field: Chemistry — Physical and Theoretical Chemistry

Extreme dependence of dynamics on concentration in highly crowded polyelectrolyte solutions Charge-carrying species, such as polyelectrolytes, are vital to natural and synthetic processes that rely on their dynamic behavior. Through single-particle tracking techniques, the diffusivity of individual polyelectrolyte chains and overall system viscosity are determined for concentrated polylysine solutions. These studies show scaling dependences of <i>D</i> ~ <i>c</i><sup>-6.1</sup> and η ~ <i>c</i><sup>7.2</sup>, much stronger than theoretical predictions, drawing the applicability of power law fits into question. Similar trends are observed in concentrated solutions prepared at various pH and counterion conditions. These hindered system dynamics appear universal to polyelectrolyte systems and are attributed to the large effective excluded volumes of polyelectrolyte chains inducing glassy dynamics. The framework of the Vrentas-Duda free-volume theory is used to compare polyelectrolyte and neutral systems. Supported by this theory, excluding counterion mass from total polymer mass results in all environmental conditions collapsing onto a common trendline. These results are applicable to crowded biological systems, such as intracellular environments where protein mobility is strongly inhibited. Polyelectrolyte ; Dynamics (music) ; Chemical physics ; Statistical physics ; Biological system ; Materials science ; Chemical engineering ; Chemistry ; Physics ; Polymer ; Biology ; Composite material ; Engineering ; Acoustics Electrostatics and Colloid Interactions ; Material Dynamics and Properties ; Surfactants and Colloidal Systems
Authors: Su Jeong Heo | Steven P. Harvey | Andrew G. Norman | Muhammad Anisur Rahman | Prabhakar Singh | Andriy Zakutayev
Source: ACS Applied Materials & Interfaces (article, 2024-02-22)
Field: Materials Science — Materials Chemistry

Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO<sub>3</sub> Proton Conductor Yttrium-doped barium zirconate (BZY) has garnered attention as a protonic conductor in intermediate-temperature electrolysis and fuel cells due to its high bulk proton conductivity and excellent chemical stability. However, the performance of BZY can be further enhanced by reducing the concentration and resistance of grain boundaries. In this study, we investigate the impact of manganese (Mn) additives on the sinterability and proton conductivity of Y-doped BaZrO<sub>3</sub> (BZY). By employing a combinatorial pulsed laser deposition (PLD) technique, we synthesized BZY thin films with varying Mn concentrations and sintering temperatures. Our results revealed a significant enhancement in sinterability as Mn concentrations increased, leading to larger grain sizes and lower grain boundary concentrations. These improvements can be attributed to the elevated grain boundary diffusion of zirconium (Zr) cations, which enhances material densification. We also observed a reduction in Goldschmidt's tolerance factor with increased Mn substitution, which can improve proton transport. The high proton conduction of BZY with Mn additives in low-temperature and wet hydrogen environments makes it a promising candidate for protonic ceramic electrolysis cells and fuel cells. Our findings not only advance the understanding of Mn additives in BZY materials but also demonstrate a high-throughput combinatorial thin film approach to select additives for other perovskite materials with importance in mass and charge transport applications. Materials science ; Grain boundary ; Sintering ; Proton conductor ; Conductivity ; Chemical engineering ; Grain growth ; Grain boundary diffusion coefficient ; Electrolyte ; Yttrium ; Zirconium ; Perovskite (structure) ; Ceramic ; Diffusion ; Inorganic chemistry ; Grain size ; Metallurgy ; Microstructure ; Oxide ; Physical chemistry ; Electrode Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electronic and Structural Properties of Oxides
Authors: Jingrui He | Haibo Mei | Jorge Escorihuela | Jianlin Han
Source: Chinese Journal of Chemistry (article, 2024-03-19)
Field: Chemistry — Organic Chemistry

Electrochemical Multicomponent Cascade Radical Process Enabling Synthesis of Iodomethyl <scp>Spiropyrrolidinyl‐Oxindoles</scp> Comprehensive Summary A novel electrochemical multicomponent cascade reaction of indole‐tethered alkenes with CF 3 SO 2 Na and n ‐Bu 4 NI has been developed, which enables the rapid assembly of spiropyrrolidinyl‐oxindoles in good yields. The experimental results and DFT calculations suggest that this reaction proceeds through the oxidation of CF 3 SO 2 Na, radical coupling with alkene, spirocyclization, oxidation of sulfinate, iodide substitution, and water coupling. This strategy features mild reaction conditions, easy‐to‐handle reactants, and good chemical yields. This finding not only enriches the research contents of indole‐tethered alkenes but also provides a green strategy for the construction of spiropyrrolidinyl‐oxindoles compared with the existing methodologies. Chemistry ; Electrochemistry ; Cascade ; Combinatorial chemistry ; Process (computing) ; Electrode ; Physical chemistry Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Electrochemical Analysis and Applications
Authors: Shatabdi Basu | Prabir Kumar Biswas | Mariya Anto | Nandini Singh | Koel Mukherjee
Source: 3 Biotech (review, 2024-11-04)
Field: Materials Science — Biomaterials

Nanomaterial-enabled drug transport systems: a comprehensive exploration of current developments and future avenues in therapeutic delivery Drug delivery ; Current (fluid) ; Drug ; Nanotechnology ; Medicine ; Engineering ethics ; Pharmacology ; Engineering ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Advanced Drug Delivery Systems
Authors: Tong Lan | Cheng Peng | Xiyuan Yao | R. Chan | Tongyao Wei | Anuchit Rupanya | Aleksandar Radakovic | Sijie Wang | Shiyu Chen | S. Lovell | Scott A. Snyder | Matthew Bogyo | Bryan C. Dickinson
Source: Journal of the American Chemical Society (article, 2024-08-13)
Field: Chemistry — Organic Chemistry

Discovery of Thioether-Cyclized Macrocyclic Covalent Inhibitors by mRNA Display Macrocyclic peptides are promising scaffolds for the covalent ligand discovery. However, platforms enabling the direct identification of covalent macrocyclic ligands in a high-throughput manner are limited. In this study, we present an mRNA display platform allowing selection of covalent macrocyclic inhibitors using 1,3-dibromoacetone-vinyl sulfone (DBA-VS). Testcase selections on TEV protease resulted in potent covalent inhibitors with diverse cyclic structures, among which cTEV6-2, a macrocyclic peptide with a unique C-terminal cyclization, emerged as the most potent covalent inhibitor of TEV protease described to-date. This study outlines the workflow for integrating chemical functionalization─installation of a covalent warhead─with mRNA display and showcases its application in targeted covalent ligand discovery. Covalent bond ; Thioether ; Chemistry ; Combinatorial chemistry ; Ligand (biochemistry) ; Drug discovery ; Stereochemistry ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Xiaoyao Cai | Wei Xu | Chunhua Ren | Liping Zhang | Congrou Zhang | Jianfeng Liu | Cuihong Yang
Source: Exploration (review, 2024-01-23)
Field: Materials Science — Biomaterials

Recent progress in quantitative analysis of self‐assembled peptides Self-assembled peptides have been among the important biomaterials due to its excellent biocompatibility and diverse functions. Over the past decades, substantial progress and breakthroughs have been made in designing self-assembled peptides with multifaceted biomedical applications. The techniques for quantitative analysis, including imaging-based quantitative techniques, chromatographic technique and computational approach (molecular dynamics simulation), are becoming powerful tools for exploring the structure, properties, biomedical applications, and even supramolecular assembly processes of self-assembled peptides. However, a comprehensive review concerning these quantitative techniques remains scarce. In this review, recent progress in techniques for quantitative investigation of biostability, cellular uptake, biodistribution, self-assembly behaviors of self-assembled peptide etc., are summarized. Specific applications and roles of these techniques are highlighted in detail. Finally, challenges and outlook in this field are concluded. It is believed that this review will provide technical guidance for researchers in the field of peptide-based materials and pharmaceuticals, and facilitate related research for newcomers in this field. Nanotechnology ; Computer science ; Data science ; Materials science Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities
Authors: Min Zhou | Fan Li | Jidong Dong | Shang Sun | Yuanyuan Zhu | Wenjing Zhang | Zhou Lu | Wei Zhang | Haijun Niu | Jiang Guo | Lina Ma | Yudong Huang
Source: Advanced Composites and Hybrid Materials (article, 2024-08-28)
Field: Materials Science — Polymers and Plastics

Advances in bifunctional electro-responsive materials for superior energy-efficient electrochromic energy storage devices Electrochromism ; Bifunctional ; Energy storage ; Materials science ; Electrochromic devices ; Energy (signal processing) ; Nanotechnology ; Computer science ; Optoelectronics ; Chemistry ; Physics ; Power (physics) ; Electrode ; Organic chemistry Transition Metal Oxide Nanomaterials ; Conducting polymers and applications ; Perovskite Materials and Applications
Authors: Zhitao Qin | Hongen Guo | Xiaozhe Cheng | Zhitao Dou | Hong Lian | Xifeng Li | Wai‐Yeung Wong | Qingchen Dong
Source: ACS Materials Letters (article, 2024-03-18)
Field: Materials Science — Polymers and Plastics

Recent Advances of Logic Gate Circuits Based on Metallo-organic Compounds With the rapid development of modern electronic technology, the demand for the fundamental electronic devices of logic gate circuits has been growing increasingly in the past decades. Metallo-organic compounds with unique chemical structures and optical and electronic properties are an important type of organic semiconducting material for logic gate circuits. On the one hand, the excellent optoelectronic response characteristic of metallo-organic compounds allows them to achieve elementary logic functions. On the other hand, the structural diversity and adjustability of metallo-organic compounds could be utilized for simulating versatile high-speed, low-power logic operations by different types of stimuli. Up to now, various metallo-organic compounds such as metal complexes, organic–inorganic hybrid perovskites, and MOFs materials have been explored and applied in logic gate circuits with attractive application potentials in fields of wearable electronics, sensors, and artificial intelligence (AI), etc. In this review, we first introduce the basic concepts and classification of logic gate circuits and then focus on analyzing the application principles and advantages of metallo-organic compounds including metal complexes, organic–inorganic hybrid perovskites, and MOFs materials in logic gate circuits. Finally, we outline recent specific application cases of the above materials in logic gate circuits, demonstrating their potential in the design of high-performance logic gate circuits, and summarize their challenges and future development trends. This review aims to provide a comprehensive overview of the research and application of metallo-organic compounds in the field of logic gate circuits. Logic gate ; Electronic circuit ; Electronics ; Nanotechnology ; Computer science ; OR gate ; AND gate ; Transistor ; Electronic engineering ; Electrical engineering ; Materials science ; Engineering Conducting polymers and applications ; Advanced Memory and Neural Computing ; Perovskite Materials and Applications
Authors: Milad Masrouri | Zhao Qin
Source: Theoretical and Applied Mechanics Letters (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Towards data-efficient mechanical design of bicontinuous composites using generative AI The distribution of material phases is crucial to determine the composite's mechanical property. While the full structure-mechanics relationship of highly ordered material distributions can be studied with finite number of cases, this relationship is difficult to be revealed for complex irregular distributions, preventing design of such material structures to meet certain mechanical requirements. The noticeable developments of artificial intelligence (AI) algorithms in material design enables to detect the hidden structure-mechanics correlations which is essential for designing composite of complex structures. It is intriguing how these tools can assist composite design. Here, we focus on the rapid generation of bicontinuous composite structures together with the stress distribution in loading. We find that generative AI, enabled through fine-tuned Low Rank Adaptation models, can be trained with a few inputs to generate both synthetic composite structures and the corresponding von Mises stress distribution. The results show that this technique is convenient in generating massive composites designs with useful mechanical information that dictate stiffness, fracture and robustness of the material with one model, and such has to be done by several different experimental or simulation tests. This research offers valuable insights for the improvement of composite design with the goal of expanding the design space and automatic screening of composite designs for improved mechanical functions. Composite number ; von Mises yield criterion ; Robustness (evolution) ; Stiffness ; Computer science ; Generative Design ; Generative grammar ; Materials science ; Material Design ; Mechanical engineering ; Structural engineering ; Composite material ; Finite element method ; Artificial intelligence ; Engineering Machine Learning in Materials Science ; Innovations in Concrete and Construction Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: J. Kim | Eun Jeong | Joon Hyun Baik | Jun Dong Park
Source: Korea-Australia Rheology Journal (review, 2024-09-29)
Field: Materials Science — Polymers and Plastics

The role of rheology in cosmetics research: a review Cosmetics ; Rheology ; Polymer science ; Biochemical engineering ; Materials science ; Medicine ; Engineering ; Composite material ; Pathology Textile materials and evaluations ; Dyeing and Modifying Textile Fibers
Authors: Keith Bryce | Bishnu Pada Majee | Liping Huang | Jie Lian
Source: Journal of Advanced Ceramics (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

A systematic study of thermomechanical properties and calcium–magnesium–aluminosilicate (CMAS) corrosion of multicomponent rare-earth phosphates Multicomponent rare earth phosphates hold immense potential as next-generation environmental barrier coatings (EBCs), offering enormous possibilities and flexibility by controlling and varying their components and fractions to tailor their performance. In this work, the key material parameters (e.g., ionic size and ionic size disorder) and the elements governing their thermal‒mechanical properties and resistance against calcium‒magnesium‒aluminosilicate (CMAS) corrosion were elucidated. The thermal conductivities of multicomponent rare-earth phosphates correlate well with cation size disorder, but no clear trend is identified for the coefficient of thermal expansion (CTE). Er-containing compositions display low CTEs and high fracture toughness. Rapid formation of a dense interfacial layer occurs for most CAMS corrosion-resistant compositions when tested at 1300 °C, e.g., (Lu<sub>0.2</sub>Yb<sub>0.2</sub>Er<sub>0.2</sub>Y<sub>0.2</sub>Gd<sub>0.2</sub>)PO<sub>4</sub> and (Lu<sub>0.2</sub>Yb<sub>0.2</sub>Er<sub>0.2</sub>Dy<sub>0.2</sub>Gd<sub>0.2</sub>)PO<sub>4</sub>. These multicomponent phosphates also display the least recession upon molten CMAS attack at 1400 °C without significant volumetric swelling, which is superior to their single-component counterparts and state-of-the-art EBCs based on rare-earth disilicates. In contrast, Sc-containing multicomponent phosphates display inferior performance against CMAS corrosion and penetration. A mechanistic understanding and understanding of the kinetics of the interfacial interaction at higher temperatures, as well as the key parameters governing their thermomechanical properties and CMAS corrosion, are valuable for designing data-driven materials of multicomponent phosphates for EBC applications. Structural material ; Materials science ; Aluminosilicate ; Metallurgy ; Corrosion ; Magnesium ; Rare earth ; Calcium aluminosilicate ; Calcium ; Chemistry Magnesium Oxide Properties and Applications ; Recycling and utilization of industrial and municipal waste in materials production ; Pigment Synthesis and Properties
Authors: Zhaokui Jin | Lingdong Jiang | Qianjun He
Source: Nature Communications (review, 2024-05-08)
Field: Materials Science — Materials Chemistry

Critical learning from industrial catalysis for nanocatalytic medicine Systematical and critical learning from industrial catalysis will bring inspiration for emerging nanocatalytic medicine, but the relevant knowledge is quite limited so far. In this review, we briefly summarize representative catalytic reactions and corresponding catalysts in industry, and then distinguish the similarities and differences in catalytic reactions between industrial and medical applications in support of critical learning, deep understanding, and rational designing of appropriate catalysts and catalytic reactions for various medical applications. Finally, we summarize/outlook the present and potential translation from industrial catalysis to nanocatalytic medicine. This review is expected to display a clear picture of nanocatalytic medicine evolution. Catalysis ; MEDLINE ; Computer science ; Chemistry ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Lejla Čamdžić | Cassandra A. Haynes | Erin E. Stache
Source: Chem (article, 2024-04-05)
Field: Materials Science — Biomaterials

An old polymer class revisited: Versatile, degradable, non-alternating polyketones Context (archaeology) ; Polymer ; Perspective (graphical) ; Nanotechnology ; Polymerization ; Relevance (law) ; Materials science ; Polymer science ; Biochemical engineering ; Chemistry ; Organic chemistry ; Computer science ; Engineering ; Political science ; History biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Polymer Synthesis and Characterization
Authors: László Lendvai | Tej Singh | Ferenc Ronkay
Source: Heliyon (article, 2024-01-21)
Field: Materials Science — Polymers and Plastics

Thermal, thermomechanical and structural properties of recycled polyethylene terephthalate (rPET)/waste marble dust composites The main objective of this work is to review the capability of using waste marble dust (MD) particles as reinforcing materials in recycled polymeric composites to achieve environmentally friendly materials. In the present study, polymer composites were fabricated from recycled polyethylene terephthalate (rPET) and MD and then analyzed for their structural and thermal properties. Preparation of rPET-based composites containing 0-20 wt% MD was carried out through extrusion and injection molding. For their characterization Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and dynamic mechanical analysis (DMA) were applied. The DSC analysis revealed a nucleating effect of MD on rPET, which was manifested in a higher crystallization temperature (196.7 °C ⇒ 204.4 °C); however, the marble particles were also found to hamper chain mobility, thereby decreasing the crystallinity ratio (23.7 % ⇒ 19.2 %) of rPET and altering its crystalline structure. According to the TGA measurements, a slight increase occurred in the thermal stability of rPET, its major decomposition temperature increased from 446 °C to 451 °C when 20 wt% MD was incorporated into it. DMA showed an improved stiffness in the entire investigated temperature range for MD-filled composites versus neat rPET. Additionally, several factors were derived from the DMA data, including the effectiveness factor, degree of entanglement, and reinforcing efficiency factor which all suggested a decent interaction between the components indicating a proper reinforcing ability of marble powder. However, above 5 wt% MD content the reinforcing efficiency deteriorated due to the agglomeration of filler particles, which was also supported by scanning electron microscopic images. Thermogravimetric analysis ; Materials science ; Differential scanning calorimetry ; Composite material ; Crystallinity ; Thermal stability ; Polyethylene terephthalate ; Dynamic mechanical analysis ; Fourier transform infrared spectroscopy ; Extrusion ; Polyethylene ; Thermal decomposition ; Polymer ; Chemical engineering Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Polymer crystallization and properties
Authors: Bin Liu | Jirui Jin | Mingjie Liu
Source: npj Computational Materials (article, 2024-09-28)
Field: Chemistry — Organic Chemistry

Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60 Fullerenes, as characteristic carbon nanomaterials, offer significant potential for diverse applications due to their structural diversity and tunable properties. Numerous isomers can exist for a specific fullerene size, yet a comprehensive understanding of their fundamental properties remains elusive. In this study, we construct an up-to-date computational database for C20–C60 fullerenes, consisting of 5770 structures, and calculate 12 fundamental properties using DFT, including stability (binding energy), electronic properties (HOMO-LUMO gap), and solubility (partition coefficient logP). Our findings reveal that the HOMO-LUMO gap weakly correlates with both binding energy and logP, indicating that electronic properties can be tailored for specific uses without affecting stability or solubility. In addition, we introduce a set of topological features and geometric measures to investigate structure-property relationships. We apply atom, bond, and hexagon features to effectively predict the stability of C20–C60 fullerenes, surpassing the conventional qualitative isolated pentagon rule, and demonstrating their robust transferability to larger-size fullerenes beyond C60. Our work offers guidance for optimizing fullerenes as electron acceptors in organic solar cells and lays a foundational understanding of their functionalization and applications in energy conversion and nanomaterial sciences. Fullerene ; Property (philosophy) ; Computer science ; Physics ; Quantum mechanics Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Synthesis and Properties of Aromatic Compounds