jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tom Slatter | Mohanad Zalzalah | Roger Lewis
Source: Wear (article, 2023-03-29)
Field: Materials Science — Materials Chemistry

Analysis of reciprocating hammer type impact wear apparatus Repetitive impact wear of metals is caused by primary wear mechanisms removing material from the surfaces and is responsible either solely, or in part, for the failure of engineering components (e.g. automotive valvetrains, wheel-rail contacts, mining equipment). Fundamental work exists, but overwhelmingly considers the impact wear of a particular material or surface treatment. The mechanisms involved are variously oxidative, adhesion, abrasion, surface fatigue and plastic deformation. The dominance is controlled by stress, sliding conditions, impact energy, and the difference in material properties, particularly those of plastic deformation, between the two surfaces. There is a paucity of published work that solely investigates and characterises the fundamentals of impact wear. Impact wear test apparatus falls into two groups; projectiles propelled into a stationary target/specimen, or a target/specimen being repeatedly struck by a hammer. The former type is similar to that commonly used for erosive wear, so the reciprocating hammer/striker type design, was chosen for analysis here. Analysis was performed on specimens with impact wear scars that feature both material displacement and material loss, enabling comparison between different measurement techniques to be made. This provides a protocol for easier comparison of data, promoting improved models, and furthers the understanding of the apparatus’ performance. Reciprocating motion ; Materials science ; Hammer ; Abrasion (mechanical) ; Projectile ; Composite material ; Tribology ; Work (physics) ; Shock (circulatory) ; Forensic engineering ; Mechanical engineering ; Structural engineering ; Metallurgy ; Engineering Metal Alloys Wear and Properties ; Erosion and Abrasive Machining ; Engineering and Material Science Research
Authors: Javier Pérez‐Burillo | Aurélien Jamoneau | Sophia I. Passy | Juliette Tison‐Rosebery | Saúl Blanco | Alex Borrini | Sébastien Boutry | William R. Budnick | Marco Cantonati | Adelaide Clode Valente | Cristina Delgado | Gerald Dörflinger | Vítor Gonçalves | Siwen He | Jenny Jyrkänkallio‐Mikkola | Bryan Kennedy | Julien Marquié | Helena Marques | Athina Papatheodoulou | Virpi Pajunen | Pedro M. Raposeiro | Catarina Ritter | António Serafim | Anette Teittinen | Vilja Tupola | Bart Van de Vijver | Jianjun Wang | Beixin Wang | Janne Soininen
Source: Journal of Biogeography (article, 2023-11-23)
Field: Materials Science — Biomaterials

Stream diatom community assembly processes in islands and continents: A global perspective Abstract Aim Understanding the roles of deterministic and stochastic processes in community assembly is essential for gaining insights into the biogeographical patterns of biodiversity. However, the way community assembly processes operate is still not fully understood, especially in oceanic islands. In this study, we examine the importance of assembly processes in shaping diatom communities in islands and continents, while also investigating the influence of climate and local water chemistry variables on species distributions. Location Global. Taxon Stream benthic diatoms. Methods We used diatom datasets from five continents and 19 islands and applied beta diversity analyses with a null model approach and hierarchical joint species distribution modelling. To facilitate comparisons with continents, we used continental area equivalents (CAEs), which represent continental subsets with comparable areas and the same number of study sites as their corresponding islands counterparts. Results We found that homogeneous selection (i.e., communities being more similar than the random expectation) was the dominant assembly process within islands whereas stochastic processes tended to be more important within continents. In addition, assembly processes were influenced by study scale and island isolation. Climatic variables showed a greater influence on species distribution than local factors. However, in islands, local environmental variables had a greater impact on the distributions of unique taxa as opposed to non‐unique taxa. Main Conclusions We observed that the assembly processes of diatom communities were complex and influenced by a combination of deterministic and stochastic forces, which varied across spatial scales. In islands, there was no universal pattern of assembly processes, given that their influence depends on abiotic conditions such as area, isolation, and environmental heterogeneity. In addition, the sensitivity of species occurring uniquely in islands to local environmental variables suggests that they are perhaps less vulnerable to climatic changes but may be more influenced by changes in local physicochemistry. Diatom ; Taxon ; Ecology ; Biodiversity ; Benthic zone ; Biogeography ; Geography ; Biology Diatoms and Algae Research ; Microbial Community Ecology and Physiology ; Aquatic Invertebrate Ecology and Behavior
Authors: Paul C. Jerger | Yuxin Wang | Mykyta Onizhuk | Benjamin S. Soloway | Michael T. Solomon | Christopher Egerstrom | F. Joseph Heremans | Giulia Galli | Aashish A. Clerk | D. D. Awschalom
Source: PRX Quantum (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

Detecting Spin-Bath Polarization with Quantum Quench Phase Shifts of Single Spins in Diamond Single-qubit sensing protocols can be used to measure qubit-bath coupling parameters. However, for sufficiently large coupling, the sensing protocol itself perturbs the bath, which is predicted to result in a characteristic response in the sensing measurements. Here, we observe this bath perturbation, also known as a quantum quench, by preparing the nuclear spin bath of a nitrogen-vacancy (NV) center in polarized initial states and performing phase-resolved spin-echo measurements on the NV electron spin. These measurements reveal a time-dependent phase determined by the initial state of the bath. We derive the relationship between the sensor phase and the Gaussian spin-bath polarization and apply it to reconstruct both the axial and transverse polarization components. Using this insight, we optimize the transfer efficiency of our dynamic nuclear polarization sequence. This technique for directly measuring bath polarization may assist in preparing high-fidelity quantum memory states, improving nanoscale NMR methods, and investigating non-Gaussian quantum baths. Spins ; Qubit ; Physics ; Polarization (electrochemistry) ; Condensed matter physics ; Diamond ; Quantum ; Quantum mechanics ; Chemistry Diamond and Carbon-based Materials Research ; Atomic and Subatomic Physics Research ; Electronic and Structural Properties of Oxides
Authors: Woo Sik Yoo | Kitaek Kang | Jung Gon Kim | Yeongsik Yoo
Source: Technologies (article, 2023-03-29)
Field: Chemistry — Analytical Chemistry

Image-Based Quantification of Color and Its Machine Vision and Offline Applications Image-based colorimetry has been gaining relevance due to the wide availability of smart phones with image sensors and increasing computational power. The low cost and portable designs with user-friendly interfaces, and their compatibility with data acquisition and processing, are very attractive for interdisciplinary applications from art, the fashion industry, food science, medical science, oriental medicine, agriculture, geology, chemistry, biology, material science, environmental engineering, and many other applications. This work describes the image-based quantification of color and its machine vision and offline applications in interdisciplinary fields using specifically developed image analysis software. Examples of color information extraction from a single pixel to predetermined sizes/shapes of areas, including customized regions of interest (ROIs) from various digital images of dyed T-shirts, tongues, and assays, are demonstrated. Corresponding RGB, HSV, CIELAB, Munsell color, and hexadecimal color codes, from a single pixel to ROIs, are extracted for machine vision and offline applications in various fields. Histograms and statistical analyses of colors from a single pixel to ROIs are successfully demonstrated. Reliable image-based quantification of color, in a wide range of potential applications, is proposed and the validity is verified using color quantification examples in various fields of applications. The objectivity of color-based diagnosis, judgment and control can be significantly improved by the image-based quantification of color proposed in this study. RGB color model ; Computer science ; Artificial intelligence ; Computer vision ; Image processing ; Pixel ; Digital imaging ; Color histogram ; Color image ; Digital image processing ; Colorimetry ; Digital image ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Image Retrieval and Classification Techniques
Authors: Jennifer Cuellar | Lorena Parada-Díaz | Jorge Garza | Sol M. Mejía
Source: Molecules (article, 2023-03-15)
Field: Chemistry — Physical and Theoretical Chemistry

A Theoretical Analysis of Interaction Energies and Intermolecular Interactions between Amphotericin B and Potential Bioconjugates Used in the Modification of Nanocarriers for Drug Delivery Amphotericin B (AmB) is an antibiotic with a wide spectrum of action and low multidrug resistance, although it exhibits self-aggregation, low specificity, and solubility in aqueous media. An alternative for its oral administration is its encapsulation in polymers modified with bioconjugates. The aim of the present computational research is to determine the affinity between AmB and six bioconjugates to define which one could be more suitable. The CAM-B3LYP-D3/6-31+G(d,p) method was used for all computational calculations. The dimerization enthalpy of the most stable and abundant systems at pH = 7 allows obtaining this affinity order: AmB_1,2-distearoyl-sn-glycerol-3-phosphorylethanolamine (DSPE) > AmB_γ-cyclodextrin > AmB_DSPEc > AmB_retinol > AmB_cholesterol > AmB_dodecanol, where DSPEc is a DSPE analog. Quantum theory of atoms in molecules, the non-covalent interactions index, and natural bond orbital analysis revealed the highest abundance of noncovalent interactions for AmB-DSPE (51), about twice the number of interactions of the other dimers. Depending on the interactions' strength and abundance of the AmB-DSPE dimer, these are classified as strong: O-H---O (2), N-H---O (3) and weak: C-H---O (25), H---H (18), C-H---C (3). Although the C-H---O hydrogen bond is weak, the number of interactions involved in all dimers cannot be underestimated. Thus, non-covalent interactions drive the stabilization of copolymers, and from our analysis, the most promising candidates for encapsulating are DSPE and γ-cyclodextrin. Chemistry ; Hydrogen bond ; Aqueous solution ; Covalent bond ; Cyclodextrin ; Intermolecular force ; Nanocarriers ; Hydrophobic effect ; Combinatorial chemistry ; Non-covalent interactions ; Computational chemistry ; Stereochemistry ; Drug delivery ; Molecule ; Organic chemistry Crystallography and molecular interactions ; Antimicrobial Peptides and Activities ; Antimicrobial agents and applications
Authors: Verity Anipa | Andrew Tarzia | Kim E. Jelfs | Eugeny V. Alexandrov | Matthew A. Addicoat
Source: Royal Society Open Science (article, 2023-02-01)
Field: Chemistry — Inorganic Chemistry

Pore topology analysis in porous molecular systems Porous molecular materials are constructed from molecules that assemble in the solid-state such that there are cavities or an interconnected pore network. It is challenging to control the assembly of these systems, as the interactions between the molecules are generally weak, and subtle changes in the molecular structure can lead to vastly different intermolecular interactions and subsequently different crystal packing arrangements. Similarly, the use of different solvents for crystallization, or the introduction of solvent vapour, can result in different polymorphs and pore networks being formed. It is difficult to uniquely describe the pore networks formed, and thus we analyse 1033 crystal structures of porous molecular systems to determine the underlying topology of their void spaces and potential guest diffusion networks. Material-agnostic topology definitions are applied. We use the underlying topological nets to examine whether it is possible to apply isoreticular design principles to porous molecular materials. Overall, our automatic analysis of a large dataset gives a general insight into the relationships between molecular topologies and the topological nets of their pore network. We show that while porous molecular systems tend to pack similarly to non-porous molecules, the topologies of their pore distributions resemble those of more prominent porous materials, such as metal-organic frameworks and covalent organic frameworks. Topology (electrical circuits) ; Porosity ; Materials science ; Crystallization ; Molecule ; Network topology ; Porous medium ; Intermolecular force ; Chemical physics ; Nanotechnology ; Chemistry ; Computer science ; Organic chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Surface Chemistry and Catalysis ; Covalent Organic Framework Applications
Authors: Yipei Chen | Tao Wu
Source: Greenhouse Gases Science and Technology (article, 2023-03-02)
Field: Chemistry — Inorganic Chemistry

Sustainable and scalable continuous synthesis of metal‐organic frameworks for CO<sub>2</sub> capture Abstract This study demonstrates a continuous method for the production of high‐quality ZIF‐8 and HKUST‐1 (surface areas over 1500 m 2 /g) under mild synthesis conditions (ambient pressure and temperatures below 100°C) with only environmentally preferable green solvents (water and ethanol) being used in the entire synthesis process. High yields of metal organic frameworks (MOFs) are achieved (65% for ZIF‐8 and 79% for HKUST‐1). The comparison between the as‐synthesized samples and commercially available equivalents with respect to shape, size, surface area, thermal stability and CO 2 uptake capability was conducted in this research. The synthesized MOFs both show competitive CO 2 adsorption ability under a pressure in the range of 1–5 bar. Under a pressure of 5 bar,CO 2 uptake capacity of ZIF‐8 and HKUST‐1 is 3.83 mmol/g and 6.68 mmol/g, respectively, which are 3.81 mmol/g and 6.62 mmol/g, respectively, for commercialized samples. The synthesized HKUST‐1 has higher values compared to the commercialized one within this range of pressures. This indicates the method developed in this study is promising to to be used for the continuous production of high‐quality MOFs for CO 2 capture applications. © 2023 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley &amp; Sons Ltd. Metal-organic framework ; Adsorption ; Bar (unit) ; Chemical engineering ; Materials science ; Thermal stability ; Metal ; One-pot synthesis ; High pressure ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Catalysis ; Engineering physics Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Covalent Organic Framework Applications
Authors: Mary F. Wang | Morgan M. Ritter | Seth W. Kullman | David C. Muddiman
Source: Analytical and Bioanalytical Chemistry (article, 2023-08-29)
Field: Chemistry — Spectroscopy

Comparative analysis of sucrose-embedding for whole-body zebrafish MSI by IR-MALDESI Chemistry ; Matrix (chemical analysis) ; Mass spectrometry imaging ; Mass spectrometry ; Context (archaeology) ; Biochemistry ; Chromatography ; Biology Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Physiological and biochemical adaptations
Authors: Katherina Schimani | Nélida Abarca | Oliver Skibbe | Heba Mohamad | Regine Jahn | Wolf‐Henning Kusber | Gabriela Laura Campana | Jonas Zimmermann
Source: Metabarcoding and Metagenomics (article, 2023-12-04)
Field: Materials Science — Biomaterials

Exploring benthic diatom diversity in the West Antarctic Peninsula: insights from a morphological and molecular approach Polar regions are among the most extreme habitats on Earth. However, diatom biodiversity in those regions is much more extensive and ecologically diverse than previously thought. The objective of this study was to add knowledge to benthic diatom biodiversity in Western Antarctic coastal zones via identification by means of morphology, DNA metabarcoding and cultured isolates. In addition, a taxonomically validated reference library for Antarctic benthic diatoms was established with comprehensive information on habitat, morphology and DNA barcodes ( rbc L and 18SV4). Benthic samples from marine, brackish and freshwater habitats were taken at the Antarctic Peninsula. A total of 162 clonal cultures were established, resulting in the identification of 60 taxa. The combination of total morphological richness of 174 taxa, including the clones, with an additional 73 taxa just assigned by metabarcoding resulted in 247 infrageneric taxa. Of those taxa, 33 were retrieved by all three methods and 111 only by morphology. The barcode reference library of Antarctic species with the new references obtained through culturing allowed the assignment of 47 taxa in the metabarcoding analyses, which would have been left unassigned because no matching reference sequences were available before. Non–metric multidimensional scaling analyses of morphological as well as molecular data showed a clear separation of diatom communities according to water and substratum types. Many species, especially marine taxa, still have no record in reference databases. This highlights the need for a more comprehensive reference library to further improve routine diatom metabarcoding. Overall, a combination of morphological and molecular methods, along with culturing, provides complementary information on the biodiversity of benthic diatoms in the region. Taxon ; Diatom ; Benthic zone ; Biology ; Peninsula ; Ecology ; Biodiversity ; Species richness ; DNA barcoding ; Biogeography ; Habitat ; Geography Diatoms and Algae Research ; Environmental DNA in Biodiversity Studies ; Microbial Community Ecology and Physiology
Authors: David O. Oluwole | Nikoletta B. Báthori
Source: Colorants (article, 2023-06-07)
Field: Materials Science — Materials Chemistry

Multicomponent Crystals of Phthalocyanines–A Possibility of Fine-Tuning Properties Phthalocyanines (Pcs) are 18-electron π-conjugated macrocyclic ring systems with proven activities in diverse fields, including pharmaceuticals and catalysis. These demonstrated activities are often alluded to as their fascinating photophysical and photochemical dispositions, which are usually dependent on their molecular structures. However, many of these molecules suffer from aggregation due to π–π stacking and have limited insolubility in hydrophilic media, which limits their extensive utilisation in pharmaceutical applications. This review will explore the possibility of fine-tuning the physicochemical properties of phthalocyanines when designed as multicomponent crystals. Among the proven and SMART approaches that have been shown to enhance drug solubility without altering the molecular structure is co-crystallisation. This protocol involves the design and formation of non-covalent interactions between two or more molecular entities to create a supramolecular assembly and subsequently afford multicomponent crystals (MCCs). A systematic review of the Cambridge Structural Database repository yielded several single and multicomponent crystals of Pcs; however, most of them were either salts or solvates, with only a few reports on their co-crystals. Supramolecular chemistry ; Stacking ; Phthalocyanine ; Solubility ; Conjugated system ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Molecule ; Covalent bond ; Crystallization ; Ring (chemistry) ; Chemistry ; Polymer ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Surface Chemistry and Catalysis ; Porphyrin Metabolism and Disorders
Authors: E. Prokhorov | Gabriel Luna‐Bárcenas | J. M. Yáñez‐Limón | J. Muñoz‐Saldaña
Source: Materials Research Bulletin (article, 2023-05-24)
Field: Materials Science — Materials Chemistry

Flexoelectricity and piezoelectric effects in poly (vinyl alcohol)-SrTiO3 nanocomposites Materials science ; Nanocomposite ; Piezoelectricity ; Dielectric ; Piezoelectric coefficient ; Nanoparticle ; Composite material ; Vinyl alcohol ; Flexoelectricity ; Elastic modulus ; Polyvinylpyrrolidone ; Polymer ; Nanotechnology ; Polymer chemistry Nonlocal and gradient elasticity in micro/nano structures ; Vibration Control and Rheological Fluids ; Dielectric materials and actuators
Authors: Yong‐Sheng Wei | Zeyu Fan | Cheng Luo | Satoshi Horike
Source: ChemRxiv (preprint, 2023-01-13)
Field: Chemistry — Inorganic Chemistry

De-solvation of metal complexes to construct metal-organic framework glasses Structural fine-tuning is an important challenge in the chemistry of metal-organic framework (MOF) glasses. Current approaches of thermally/mechanically-induced vitrification are limited for azolate/cyanide-based crystalline MOFs, while other MOF crystals usually decompose before melting or amorphize upon milling instead of forming stable glasses. Here, we developed a general method, “de-solvation” of solvated metal-ligand complexes to gently prepare MOF glasses by demonstrating 12 ligands of varying lengths, shapes, side- and coordination-groups (carboxylate/pyridyl/azolate). Hydrogen-bond networks of the metal complexes offer the spatial arrangements of metal-ligand units, thus guiding the glass formations during de-solvation. The prepared glasses have high structural diversities with tunable pores (sizes and modifications) and dimensionalities (one to three), and high glass-forming abilities with wide transition temperature windows from 120 to 280 °C, affording grain-boundary-free/transparent monoliths under heating without pressure. Solvation ; Materials science ; Vitrification ; Ligand (biochemistry) ; Metal ; Metal-organic framework ; Hydrogen bond ; Chemical physics ; Carboxylate ; Chemical engineering ; Crystallography ; Physical chemistry ; Solvent ; Molecule ; Chemistry ; Metallurgy ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Glass properties and applications
Authors: Wen Lei | Rui Hu | Shihao Han | Hongmei Yuan | Wenyan Jiao | Yufeng Luo | Huijun Liu
Source: The Journal of Physical Chemistry C (article, 2023-12-19)
Field: Materials Science — Materials Chemistry

Directional Control of the Electronic and Phonon Transport Properties in the Ferroelastic PtSe<sub>2</sub> As a “clean” tool, external strain has been widely used to fine-tune the crystal structure and physical properties of a given material, especially for the layered system. Here, by using first-principles calculations, we reveal that bulk PtSe2 exhibits favorable ferroelasticity, as evidenced by a 90° lattice rotation with a moderate switching barrier when a uniaxial compressive strain is applied along the layer-stacking direction. Besides, both the hole mobility and the lattice thermal conductivity show strong anisotropy, where the in-plane values are extremely higher than those along the out-of-plane direction. As a consequence, one can realize precise control of the electronic and phonon transport in PtSe2 by leveraging its ferroelastic properties. Phonon ; Anisotropy ; Condensed matter physics ; Ferroelasticity ; Stacking ; Materials science ; Lattice (music) ; Strain engineering ; Thermal conductivity ; Nuclear magnetic resonance ; Physics ; Optoelectronics ; Phase transition ; Optics ; Composite material ; Acoustics 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Thermal properties of materials