jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aditya Venkatraman | Soumya Mohan | V. Roshan Joseph | David L. McDowell | Surya R. Kalidindi
Source: Modelling and Simulation in Materials Science and Engineering (article, 2023-04-18)
Field: Materials Science — Materials Chemistry

A new framework for the assessment of model probabilities of the different crystal plasticity models for lamellar grains in α+β Titanium alloys Abstract This paper presents a novel framework for assessing the relative accuracy of the different slip transfer criterion in modeling the constitutive response of the lamellar morphology grains in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>α</mml:mi> <mml:mo>−</mml:mo> <mml:mi>β</mml:mi> </mml:math> Titanium alloys. The main steps involved in the proposed framework include: (i) rigorous statistical evaluation of the salient morphological characteristics of the lamellar grains using image processing techniques, (ii) modeling the effects of dislocation slip transfer as additive penalties to the critical resolved shear strengths of the different slip systems in each phase, (iii) consideration of multiple geometric slip transfer criteria for the numerical evaluation of the different penalty terms, and (iv) the Bayesian calibration of the material parameters in the constitutive descriptions using spherical nanoindentation experimental data on a polycrystalline Ti-6Al-4V sample. Step (iv) described above involves the construction and refinement of a Gaussian process (GP) surrogate model for the indentation measurements, which is trained on crystal plasticity finite element simulations incorporating the constitutive descriptions selected in Steps (ii) and (iii). The GP surrogates are then combined with Markov Chain Monte Carlo sampling techniques to calibrate the parameters in the various constitutive models studied in this work. Additionally, we have computed the posterior model probabilities for all the constitutive models considered and identified the most plausible slip transfer criterion. This specific constitutive model is then utilized to present a homogenized crystal plasticity model for the lamellar morphology. The proposed framework presents a robust scale-bridging protocol for incorporating the uncertain information obtained from lower scales. Materials science ; Constitutive equation ; Plasticity ; Slip (aerodynamics) ; Metropolis–Hastings algorithm ; Finite element method ; Markov chain Monte Carlo ; Algorithm ; Thermodynamics ; Artificial intelligence ; Computer science ; Composite material ; Bayesian probability ; Physics Titanium Alloys Microstructure and Properties ; Metallurgy and Material Forming ; Metal and Thin Film Mechanics
Authors: Tahir Maqbool | Humera Younas | Muhammad Bılal | Nasır Rasool | Majed A. Bajaber | Adeel Mubarık | Bushra Parveen | Gulraız Ahmad | Syed Adnan Alı Shah
Source: ACS Omega (article, 2023-08-11)
Field: Chemistry — Organic Chemistry

Synthesis of 1-(4-Bromobenzoyl)-1,3-dicyclohexylurea and Its Arylation via Readily Available Palladium Catalyst─Their Electronic, Spectroscopic, and Nonlinear Optical Studies via a Computational Approach In this study, we reported the synthesis of 1-(4-bromobenzoyl)-1,3-dicyclohexylurea by the reaction of DCC (<i>N</i>,<i>N</i>'-dicyclohexylcarbodiimide) with 4-bromobenzoic acid. Subsequently, we further synthesized a new series of 1-(4-arylbenzoyl)-1,3-dicyclohexylurea (<b>5a</b>-<b>g</b>) derivatives using a Suzuki cross-coupling reaction between 1-(4-bromobenzoyl)-1,3-dicyclohexylurea (<b>3</b>) and various aryl/heteroaryl boronic acids (<b>4</b>). Thus, density functional theory (DFT) calculations have been performed to examine the electronic structure of the synthesized compounds (<b>3</b>, <b>5a</b>-<b>g</b>) and to calculate their spectroscopic data. Moreover, optimized geometries and thermodynamic properties, such as frontier molecular orbitals (HOMO, LUMO), molecular electrostatic potential surfaces, and reactivity descriptors, were also calculated at the PBE0-D3BJ/def2-TZVP/SMD<sub>1,4-dioxane</sub> level of theory to validate the structures of the synthesized compounds. Reactivity (psychology) ; Density functional theory ; Molecular orbital ; Aryl ; Computational chemistry ; Catalysis ; HOMO/LUMO ; Palladium ; Chemistry ; Atomic orbital ; Boronic acid ; Electronic structure ; Combinatorial chemistry ; Molecule ; Materials science ; Organic chemistry ; Physics ; Quantum mechanics ; Electron Catalytic Cross-Coupling Reactions ; Chemical Reactions and Mechanisms ; Synthesis and Characterization of Pyrroles
Authors: Nguyen Thi Xuan Huynh | Ong Kim Le | Tran Phuong Dung | Viorel Chihaia | Do Ngoc Son
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Theoretical investigation of CO<sub>2</sub> capture in the MIL-88 series: effects of organic linker modification CO<sub>2</sub> capture is a crucial strategy to mitigate global warming and protect a sustainable environment. Metal-organic frameworks with large surface area, high flexibility, and reversible adsorption and desorption of gases are good candidates for CO<sub>2</sub> capture. Among the synthesized metal-organic frameworks, the MIL-88 series has attracted our attention due to their excellent stability. However, a systematic investigation of CO<sub>2</sub> capture in the MIL-88 series with different organic linkers is not available. Therefore, we clarified the topic <i>via</i> two sections: (1) elucidate physical insights into the CO<sub>2</sub>@MIL-88 interaction by van der Waals-dispersion correction density functional theory calculations, and (2) quantitatively study the CO<sub>2</sub> capture capacity by grand canonical Monte Carlo simulations. We found that the 1π<sub>g</sub>, 2σ<sub>u</sub>/1π<sub>u</sub>, and 2σ<sub>g</sub> peaks of the CO<sub>2</sub> molecule and the C and O p orbitals of the MIL-88 series are the predominant contributors to the CO<sub>2</sub>@MIL-88 interaction. The MIL-88 series, <i>i.e.</i>, MIL-88A, B, C, and D, has the same metal oxide node but different organic linkers: fumarate (MIL-88A), 1,4-benzene-dicarboxylate (MIL-88B), 2,6-naphthalene-dicarboxylate (MIL-88C), and 4,4'-biphenyl-dicarboxylate (MIL-88D). The results exhibited that fumarate should be the best replacement for both the gravimetric and volumetric CO<sub>2</sub> uptakes. We also pointed out a proportional relationship between the capture capacities with electronic properties and other parameters. Metal-organic framework ; Density functional theory ; Benzene ; Chemistry ; Adsorption ; van der Waals force ; Organic molecules ; Molecule ; Oxide ; Series (stratigraphy) ; Physical chemistry ; Computational chemistry ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Matt Nagle | Susan Price | Antonia Trotta | Michel Destrade | Michael Fop | Aisling Ní Annaidh
Source: Annals of Biomedical Engineering (article, 2023-04-06)
Field: Materials Science — Polymers and Plastics

Analysis of In Vivo Skin Anisotropy Using Elastic Wave Measurements and Bayesian Modelling In vivo skin exhibits viscoelastic, hyper-elastic and non-linear characteristics. It is under a constant state of non-equibiaxial tension in its natural configuration and is reinforced with oriented collagen fibers, which gives rise to anisotropic behaviour. Understanding the complex mechanical behaviour of skin has relevance across many sectors including pharmaceuticals, cosmetics and surgery. However, there is a dearth of quality data characterizing the anisotropy of human skin in vivo. The data available in the literature is usually confined to limited population groups and/or limited angular resolution. Here, we used the speed of elastic waves travelling through the skin to obtain measurements from 78 volunteers ranging in age from 3 to 93 years old. Using a Bayesian framework allowed us to analyse the effect that age, gender and level of skin tension have on the skin anisotropy and stiffness. First, we propose a new measurement of anisotropy based on the eccentricity of angular data and conclude that it is a more robust measurement when compared to the classic "anisotropic ratio". Our analysis then concluded that in vivo skin anisotropy increases logarithmically with age, while the skin stiffness increases linearly along the direction of Langer Lines. We also concluded that the gender does not significantly affect the level of skin anisotropy, but it does affect the overall stiffness, with males having stiffer skin on average. Finally, we found that the level of skin tension significantly affects both the anisotropy and stiffness measurements employed here. This indicates that elastic wave measurements may have promising applications in the determination of in vivo skin tension. In contrast to earlier studies, these results represent a comprehensive assessment of the variation of skin anisotropy with age and gender using a sizeable dataset and robust modern statistical analysis. This data has implications for the planning of surgical procedures and questions the adoption of universal cosmetic surgery practices for very young or elderly patients. Anisotropy ; Stiffness ; Materials science ; Tension (geology) ; Human skin ; Population ; Biomedical engineering ; Optics ; Physics ; Composite material ; Medicine ; Compression (physics) ; Biology Textile materials and evaluations
Authors: Benjamin Tawiah | Emmanuel Abankwah Ofori | Bin Fei
Source: Sustainability (article, 2023-08-09)
Field: Chemistry — Spectroscopy

Scientometric Review of Sustainable Fire-Resistant Polysaccharide-Based Composite Aerogels Fire safety is a critical concern in various industries necessitating the development of sustainable and effective fire-resistant materials. Sustainable fire-resistant polysaccharide-based composite aerogels are regarded as an innovative solution in fire safety applications, and as such, research in this field has increased consistently over the past few years. Despite the plethora of literature on this important subject, only a few studies have attempted to map the global research of sustainable fire-resistant polysaccharide-based composite aerogels to identify the geospatial collaborative network and trend of research. This study utilizes a scientometric review of global trends in sustainable fire-resistant polysaccharide-based composite aerogels research between 2003 and 2023 using VOSviewer and biblioshiny to analyze co-author, co-word, co-citation, clusters, and geospatial maps. A total of 234 bibliographic records from the Scopus database were analyzed to generate the study’s research power networks and geospatial map. The most significant contributions in sustainable fire-resistant polysaccharide-based composite aerogels come from China, the United States, Australia, Canada, and India with records of 194, 20, 11, 9, and 8, respectively. The top five sources for articles in this area of research include ACS Applied Materials and Interfaces, Chemical Engineering Journal, Composite Engineering, ACS Sustainable Chemistry and Engineering, and Carbohydrate Polymers. The application of sustainable fire-resistant polysaccharide-based composite aerogels spans the engineering and construction fields. The versatility in the fabrication and customization allows for seamless integration into diverse applications. The article concludes by emphasizing the significance of sustainable fire-resistant polysaccharide-based composite aerogels as a promising advancement in fire safety technology, combining sustainability, fire resistance, versatility, and mechanical strength to address critical challenges in the field. This review provides important insight into the research challenges, trends, and patterns of sustainable fire-resistant polysaccharide-based composite aerogel research worldwide. Geospatial analysis ; Scopus ; Composite number ; Aerogel ; Firefighting ; Sustainable development ; Construction engineering ; Engineering ; Materials science ; Nanotechnology ; Geography ; Composite material ; Remote sensing ; Ecology ; Political science ; Cartography Aerogels and thermal insulation
Authors: Sadaf Azad Raja | Saiqa Andleeb | Aneela Javed | Sana Sabahat | Fahed Parvaiz | Hafsah Mureed | Sohaib Ahmad | Falak Naz
Source: PLoS ONE (article, 2023-08-07)
Field: Materials Science — Materials Chemistry

Green synthesised AuNps using Ajuga Bracteosa extract and AuNps-Free supernatant exhibited equivalent antibacterial and anticancerous efficacies The current study is designed to synthesize gold nanoparticles using Ajuga bracteosa extract, which is a highly known medicinal herb found in the northern Himalayas. The synthesized gold nanoparticles were initially characterized by UV-Vis spectrophotometer, SEM, FTIR, pXRD, and, GC-MS. Antibacterial efficacy of A. bracteosa extract, AuNps, and AuNps-free supernatant activity was checked against highly pathogenic clinical isolates of Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa via agar well diffusion method, assuming that supernatant might have active compounds. The Nps-free supernatant showed the maximum antibacterial activity against E. coli (20.8±0.3 mm), Staphylococcus aureus (16.5±0.5), and Pseudomonas aeruginosa (13±0.6). While green synthesized AuNps showed effective antibacterial activity (Escherichia coli (16.4±0.3mm), Staphylococcus aureus (15.05±0.5mm), and Pseudomonas aeruginosa (11.07±0.6mm)) which was high compared to A. bracteosa extract. Anticancer activity was assessed by MTT assay on U87 and HEK293 cell lines. Aj-AuNps have an antigrowth effect on both the cell lines however Aj-AuNps-free supernatant which was also evaluated along with the Aj-AuNps, showed high toxicity toward HEK293 cell line compared to U87. Further, the GC-MS analysis of supernatant showed the presence of resultant toxic compounds after the reduction of gold salt, which include Trichloromethane, Propanoic acid, 2-methyl-, methyl ester, Methyl isovalerate, Pentanoic acid, 2-hydroxy-4-methyl-, Benzene-propanoic acid, and alpha-hydroxy. Based on the observation small molecular weight ligands of Ajuga bracteosa were analyzed in-silico for their binding efficacy towards selected membrane proteins of our target pathogens. RMSD is also calculated for the best docked protein ligand pose. The results revealed that among all listed ligands, Ergosterol and Decacetylajugrin IV have high virtuous binding affinities towards the membrane proteins of targeted pathogens. The current findings revealed that the Aj-AuNps are good antibacterial as well as anticancerous agents while the Nps-free supernatant is also exceedingly effective against resistant pathogens and cancer cell lines. Antibacterial activity ; Colloidal gold ; Nuclear chemistry ; Chemistry ; Escherichia coli ; Staphylococcus aureus ; Agar diffusion test ; Bacteria ; Biochemistry ; Nanoparticle ; Biology ; Materials science ; Nanotechnology Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection
Authors: Brittany Austin | Ali Firooz | Homayoun Valafar | Anna V. Blenda
Source: Biology (review, 2023-08-21)
Field: Chemistry — Spectroscopy

An Updated Overview of Existing Cancer Databases and Identified Needs Our search of existing cancer databases aimed to assess the current landscape and identify key needs. We analyzed 71 databases, focusing on genomics, proteomics, lipidomics, and glycomics. We found a lack of cancer-related lipidomic and glycomic databases, indicating a need for further development in these areas. Proteomic databases dedicated to cancer research were also limited. To assess overall progress, we included human non-cancer databases in proteomics, lipidomics, and glycomics for comparison. This provided insights into advancements in these fields over the past eight years. We also analyzed other types of cancer databases, such as clinical trial databases and web servers. Evaluating user-friendliness, we used the FAIRness principle to assess findability, accessibility, interoperability, and reusability. This ensured databases were easily accessible and usable. Our search summary highlights significant growth in cancer databases while identifying gaps and needs. These insights are valuable for researchers, clinicians, and database developers, guiding efforts to enhance accessibility, integration, and usability. Addressing these needs will support advancements in cancer research and benefit the wider cancer community. Interoperability ; Database ; Data science ; Glycomics ; Biology ; Proteomics ; Computer science ; World Wide Web Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Genomics and Phylogenetic Studies
Authors: Olav Vestrheim | Mica Schenkelberg | Qingsheng Dai | Severin T. Schneebeli
Source: Organic Chemistry Frontiers (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Efficient multigram procedure for the synthesis of large hydrazone-linked molecular cages Covalently linked molecular cages can provide significant advantages (including, but not limited to enhanced thermal and chemical stability) over metal-linked coordination cages. Yet, while large coordination cages can now be created routinely, it is still challenging to create chemically robust, covalently linked molecular cages with large internal cavities. This fundamental challenge has made it difficult, for example, to introduce endohedral functional groups into covalent cages to enhance their practical utility (e.g., for selective guest recognition or catalysis), since the cavities would have simply been filled up with such endohedral functional groups in most cases. Here we now report the synthesis of some of the largest known covalently linked molecular tetrahedra. Our new covalent cages all contain 12 peripheral functional groups, which keep them soluble. They are formed from a common vertex, which aligns the hydrazide functions required for the hydrazone linkages with atropisomerism. While we previously reported this vertex as a building block for the smallest member of our hydrazone-linked tetrahedra, our original synthesis was not feasible to be carried out on the larger scales required to successfully access the larger tetrahedra. To overcome this synthetic challenge, we now present a greatly improved synthesis of our vertex, which only requires a single chromatographic step (compared to 3 chromatographic purification steps, which were needed for the initial synthesis). Our new synthetic route enabled us to create a whole family of molecular cages with increasing size (all linked with hydrolytically stable hydrazone bonds), with our largest covalent cage featuring <i>p</i>-quarterphenyl linkers and the ability to encapsulate a hypothetical sphere of approximately 3 nm in diameter. These results now open up the possibility to introduce functional groups required for selective recognition and catalysis into chemically robust covalent cages (without blocking the cavities of the covalent cages). Hydrazone ; Chemistry ; Covalent bond ; Tetrahedron ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Crystallography Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Yajie Yu | Bin Lv | Juntao Wu | Wei Chen
Source: International Journal of Nanomedicine (review, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Mussel-Based Biomimetic Strategies in Musculoskeletal Disorder Treatment: From Synthesis Principles to Diverse Applications Musculoskeletal disorders are the second leading cause of disability worldwide, posing a huge global burden to the public sanitation system. Currently, tissue engineering-based approaches act as effective strategies, which are, however, challenging in limited application scenarios. Mussel-based biomimetic materials, exhibit numerous unique properties such as intense adhesion, biocompatibility, moisture resistance, and injectability, to name only a few, and have attracted extensive research interest. In particular, featuring state-of-the-art properties, mussel-inspired biomaterials have been widely explored in innumerable musculoskeletal disorder treatments including osteochondral defects, osteosarcoma, osteoarthritis, ligament rupture, and osteoporosis. Nevertheless, a comprehensive and timely discussion of their applications in musculoskeletal disorders is insufficient. In this review, we emphasize on (1) the main categories and characteristics of mussel foot proteins and their fundamental mechanisms for the spectacular adhesion in mussels; (2) the diverse synthetic methods and modification of various polymers; and (3) the emerging applications of mussel-biomimetic materials, the future perspectives, and challenges, especially in the area of musculoskeletal disorder. We envision that this review will provide a unique and insightful perspective to improve the development of a new generation of mussel biomimetic strategies. Mussel ; Nanotechnology ; Biochemical engineering ; Computer science ; Engineering ; Materials science ; Ecology ; Biology Polymer Surface Interaction Studies ; Knee injuries and reconstruction techniques ; Bone Tissue Engineering Materials
Authors: Igor Barg | Niklas Kohlmann | Florian Rasch | Thomas Strunskus | Rainer Adelung | Lorenz Kienle | Franz Faupel | Stefan Schröder | Fabian Schütt
Source: Advanced Functional Materials (article, 2023-02-23)
Field: Chemistry — Inorganic Chemistry

Strain‐Invariant, Highly Water Stable All‐Organic Soft Conductors Based on Ultralight Multi‐Layered Foam‐Like Framework Structures Abstract Soft and flexible conductors are essential for the development of soft robots, wearable electronics, electronic tissue, and implants. However, conventional soft conductors are inherently characterized by a large change in conductance upon mechanical deformation or under alternating environmental conditions, e.g., humidity, drastically limiting their application potential. This work demonstrates a novel concept for the development of strain‐invariant, highly elastic and highly water stable all‐organic soft conductors, overcoming the limitations of previous strain‐invariant soft conductors. For the first time, thin film deposition technologies are combined in a three‐dimensional fashion, resulting in micro‐ and nano‐engineered, multi‐layered (&lt;50 nm), ultra‐lightweight (&lt; 15 mg cm − 3 ) foam‐like framework structures based on Poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) and Polytetrafluoroethylene (PTFE), characterized by a highly strain‐invariant conductivity (≈184 S/m) between 80% compressive and 25% tensile strain. Both the initial electrical and mechanical properties are retained during long‐term cycling, even after 2000 cycles at 50% compression. Furthermore, the PTFE thin film renders the framework structure highly hydrophobic, resulting in stable electrical properties, even when immersed in water for a month. Such innovative multi‐scaled and multi‐layered functional materials are of interest for a broad range of applications in soft electronics, energy storage and conversion, sensing, water and air purification, as well as biomedicine. Materials science ; Electrical conductor ; Strain (injury) ; Composite material ; Stretchable electronics ; Invariant (physics) ; Soft robotics ; Actuator ; Electronics ; Computer science ; Artificial intelligence ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Conducting polymers and applications