jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sobhan Pattajoshi | S. Ray
Source: Procedia Structural Integrity (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Prediction of the Dynamic Crack Path of Concrete Under Projectile Impact Loading The Riedel, Hiermaier, and Thoma (RHT) model is a widely used concrete material model for analyzing impacts and explosive events involving high strain rates. Although the original RHT model provides reasonably accurate predictions for penetration depth, it has significant limitations in accurately capturing the dynamic tensile failure, particularly spalling damage and tensile cracking. Previous efforts to enhance the RHT model have concentrated on fine-tuning input parameters to better align with experimental data. This study introduces an innovative approach to address the deficiencies in the original RHT model concerning damage and dynamic crack paths in concrete under projectile impact. A more precise representation of concrete dynamic response, especially the tensile failure behaviour, is achieved by incorporating the exponential tensile crack softening model within a user-subroutine material model. The model validity is confirmed through single-element simulations. Furthermore, the numerical simulation algorithm is validated for a projectile penetration scenario. The tensile damage representation is improved as the overestimation of tensile strength is eliminated. Additionally, the prediction of dynamic crack paths is now consistent with observations from the existing experimental studies. Subsequent analysis revealed that the modification in the tensile failure critically affects crack propagation and stress wave behaviour in the concrete target. The numerical results verified that incorporating the enhanced model accurately describes the dynamic behaviour of concrete under projectile impact loading. Projectile ; Materials science ; Structural engineering ; Path (computing) ; Composite material ; Geotechnical engineering ; Geology ; Engineering ; Computer science ; Metallurgy High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Fire effects on concrete materials
Authors: Rui Ling | Chenxiao Meng | Wenyun Wang | Chao Yang | Wentao Qi
Source: Electrochimica Acta (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

Optimizing anode performance of (La,Sr)1-αTi1-βNiβO3-δ in solid oxide fuel cells via synergistic a-site deficiency and b-site doping regulation strategy Anode ; Doping ; Fuel cells ; Oxide ; Solid oxide fuel cell ; Materials science ; Inorganic chemistry ; Catalysis ; Chemistry ; Chemical engineering ; Electrode ; Optoelectronics ; Physical chemistry ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Miriam K. N. G. Oliveira | Gerson P. Castro | Simone M. C. Gonçalves | Alfredo M. Simas
Source: Chemistry - An Asian Journal (article, 2024-11-07)
Field: Materials Science — Materials Chemistry

Microwave Synthesis and Luminescence Efficiencies in Mixed‐Ligand Europium Complexes The microwave-assisted methodology is now extended and fine-tuned for the synthesis of mixed-ligand europium complexes with an average reaction time of 12 min. Overall, 14 different complexes were synthesized to improve luminescence using our previously proposed strategy to boost luminescence through ligand diversification, specifically by applying it to quaternary europium complexes with at least one DBM (1,3-diphenylpropane-1,3-dionate) ligand. DBM is a strong absorbant of UV radiation that can dissipate energy through nonradiative channels; thus, it is a useful molecular scaffold for sunblockers and cosmetics. Accordingly, the following luminescent tetrakis and quaternary complexes were prepared: K[Eu(DBM)<sub>4</sub>], K[Eu(β)<sub>4</sub>], K[Eu(DBM)<sub>3</sub>(β)], K[Eu(DBM)<sub>2</sub>(β)<sub>2</sub>], K[Eu(DBM)<sub>2</sub>(β)(β')], and the fully mixed complex K[Eu(DBM)(BTFA)(TTA)(HFAC)], where β can be either BTFA (4,4,4-trifluoro-1-phenylbutane-1,3-dionate), TTA (4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionate), or HFAC (1,1,1,5,5,5-hexafluoropentane-2,4-dionate). For all the complexes, luminescence experiments were performed in chloroform and acetone solutions. Our findings confirm that mixed-ligand complexes exhibit superior quantum efficiencies compared to the average of their homoleptic counterparts. The presence of DBM in the complexes tends to dramatically increase the nonradiative decay rates of the solutions. Finally, we present formulae that provide a detailed understanding of the distinctive roles of each ligand and their relevant interactions in luminescence. Europium ; Luminescence ; Ligand (biochemistry) ; Chemistry ; Photochemistry ; Materials science ; Inorganic chemistry ; Optoelectronics ; Receptor ; Biochemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Luminescence Properties of Advanced Materials
Authors: Hana Bunzen | Beliz Sertcan | Andreas Kalytta‐Mewes | Maciej Grzywa | Jakub Wojciechowski | Jürg Hutter | Anna-Sophia Hehn | Dirk Volkmer
Source: Chemistry - A European Journal (article, 2024-11-21)
Field: Chemistry — Inorganic Chemistry

Experimental and Theoretical Insights on Gas Trapping of Noble Gases in MFU‐4‐Type Metal–Organic Frameworks Isostructural metal-organic frameworks (MOFs), namely MFU-4 and MFU-4-Br, in which the pore apertures are defined by anionic side ligands (Cl<sup>-</sup> and Br<sup>-</sup>, respectively), were synthesized and loaded with noble gases. By selecting the type of side ligand, one can fine-tune the pore aperture size, allowing for precise regulation of the entry and release of gas guests. In this study, we conducted experiments to examine gas loading and release using krypton and xenon as model gases, and we complemented our findings with computational modeling. Remarkably, the loaded gas guests remained trapped inside the pores even after being exposed to air under ambient conditions for extended periods, in some cases for up to several weeks. Therefore, we focused on determining the energy barrier preventing gas release using both theoretical and experimental methods. The results were compared in relation to the types of hosts and guests, providing valuable insights into the gas trapping process in MOFs, as well as programmed gas release in air under ambient conditions. Furthermore, the crystal structure of MFU-4-Br was elucidated using the three-dimensional electron diffraction (3DED) technique, and the bulk purity of the sample was subsequently verified through Rietveld refinement. Isostructural ; Noble gas ; Krypton ; Xenon ; Metal-organic framework ; Trapping ; Chemistry ; Ligand (biochemistry) ; Rietveld refinement ; Chemical engineering ; Materials science ; Chemical physics ; Crystal structure ; Physical chemistry ; Crystallography ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Hydrocarbon exploration and reservoir analysis ; X-ray Diffraction in Crystallography
Authors: Michael Saitta | Florentius Johannes van Zanten | Samuel Baylis
Source:  (article, 2024-07-28)
Field: Materials Science — Materials Chemistry

Physics Informed Graphite Material Model Abstract This paper presents X-energy’s physics-informed irradiated graphite material model. The model captures the key physical phenomena resulting in elastic strain, thermal strain, dimensional change strain, and creep strain; all under the effects of varying temperature and irradiation. The equations used are based on those of Bradford and Steer [1] and Davies and Bradford [2], but this prior work is extended in several key ways. First, the equations previously presented as 1D scalar terms are augmented to include the full 3D form of the strains and stresses and inter-directional, orthotropic interactions. This allows for a suitable material model to be developed for the evaluation of 3D structural elements. Second, the equations are extended to account for irradiation at varying temperatures when model parameters are temperature dependent, allowing for the evaluation of variable or transient temperature loading scenarios. The use of this new model is demonstrated by tuning it using historic ATR-2E data. A robust validation is carried out with hundreds of experimental data points to demonstrate the applicability of the model. The result of these developments is a fully-featured graphite material model which can simulate graphite in a wide range of reactor environments and loading conditions which impact complex geometric graphite structures. This mechanistic characterization of radiation, temperature and load-effects could allow for extrapolation of the irradiation tests performed, lessening the number of irradiation tests required to properly characterize the graphite material behavior under irradiated conditions. Future work aims to take advantage of similarities between different grades of isotropic and near-isotropic nuclear graphite to create a model for which model parameters can be fine-tuned between grades. Graphite ; Physics ; Materials science ; Composite material Graphite, nuclear technology, radiation studies ; Fiber-reinforced polymer composites
Authors: Charline Becker | Sebastián Graf | Alf Mews | Wolfgang J. Parak | Indranath Chakraborty
Source: ChemNanoMat (article, 2024-05-07)
Field: Materials Science — Materials Chemistry

Effect of Hybridization on the Photoluminescence Properties of Atomically Precise Silver Nanoclusters Abstract The Förster Resonance Energy Transfer (FRET) is a widely used mechanism harnessed for sensing applications. For temporal stability of the energy transfer between donor and acceptor molecules their photostability and maintenance of the coupling geometry are important. A donor‐acceptor system was created from silicon nanoclusters (Si NCs) and silver nanoclusters (dihydrolopic acid (DHLA)‐protected Ag 29 NCs). Optical spectroscopy and lifetime measurements helped to understand the energy transfer process between the Si NCs and Ag 29 NCs. Compared with donor‐acceptor pairs based on gold nanocluster and organic dyes, the FRET pair formed between Si NCs and Ag 29 (DHLA) 12 NCs reaches a coequal efficiency of 60 %. A fine‐tuning of the system‘s parameters opens the door to investigating the sensitivity of the two nanocluster FRET system to various species and incorporating highly photostable moieties in a process relying on photoluminescence. Nanoclusters ; Photoluminescence ; Materials science ; Nanotechnology ; Optoelectronics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Sayoni Sarkar | Rohit Srivastava | Ajit R. Kulkarni
Source: ChemRxiv (preprint, 2024-01-30)
Field: Materials Science — Materials Chemistry

Continuous flow production of bioactive ceria quantum dots: New paradigms to the effect of process parameters on surface oxygen vacancy tuning Precisely monitored nucleation-growth kinetics for governing the size, surface chemistry, and sought-after attributes of quantum dots (QDs) for large-scale manufacturing remains a formidable challenge. This study evinces the importance of ultrafast mixing and high heating rates for rapid nucleation, particularly in synthesizing monodispersed QDs with enriched surface defects. Recently, cerium oxide (CeO2) nanostructures have gained prominence in antioxidant therapy owing to the co-existence of Ce3+ and Ce4+. However, current batch processes lack scalability, reproducibility, and control over the reaction kinetics, key for fine-tuning the surface defect-driven properties of CeO2 nanostructures. Addressing this knowledge gap, we demonstrate a unique, sustainable, continuous flow platform that allows simultaneous engineering of surface oxygen vacancies (VO●) and regulates the size of L arginine functionalized CeO2 QDs (VO●-rich L-arg-CeO2 QDs). Introduction of the helical coil reactor regulated by dean vortices yields monodispersed QDs with enhanced Ce3+/Ce4+ ratio and VO● at the surface. Through various experimental methodologies, we showed how adjusting temperature, flowrate, and pH enables achieving the desirable size (3 nm), thereby bestowing an optimal surface Ce3+ and VO● fractions, pivotal for size-dictated photo-response, physiochemical properties, and biofunctionality of the QDs. The abundant surface VO● (72%) entails narrowing of the band gap (~ 2.5 eV), resulting in unprecedented photothermal response (ΔT = 19.7±0.6°C) and photoluminescence, features not typically found in defect-free conventional CeO2 nanostructures. With a strategic combination of process parameters, the defect-rich material system displayed excellent biocompatibility (95.6%), and antioxidant efficacy on human keratinocyte (HaCaT) cells, and long-term stability (ζ = -29±1.5 mV) in suspensions, even after 120 days. This economical, high throughput continuous flow platform for fabricating biofunctionalized VO●-rich L-arg-CeO2 QDs outperforms conventional batch processes, opening numerous possibilities for lab-to-clinic translation in the fight against oxidative stress-related disorders. Quantum dot ; Vacancy defect ; Process (computing) ; Materials science ; Oxygen ; Production (economics) ; Nanotechnology ; Continuous flow ; Flow (mathematics) ; Chemical physics ; Chemistry ; Computer science ; Physics ; Mechanics ; Crystallography Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Dan Xue | Hongbin Zou | Wei Lv | Michael R. Madden | Lian Xue | Mingming Xu | Conor Pulliam | Ethan A. Older | Lukuan Hou | Andrew Campbell | Tristan de Rond | Takayoshi Awakawa | Chunhua Yuan | Bradley S. Moore | Jie Li
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-10-18)
Field: Chemistry — Organic Chemistry

Discovery and Biosynthesis of Sulfenicin and Its New-to-Nature Acylsulfenic Acid Functional Group Life's organic molecules are built with diverse functional groups that enable biology by fine tuning intimate connections through time and space. As such, the discovery of new-to-nature functional groups can expand our understanding of the natural world and motivate new applications in biotechnology and biomedicine. Herein we report the genome-aided discovery of sulfenicin, a novel polyketide-nonribosomal peptide hybrid natural product from a marine <i>Streptomyces</i> bacterium bearing a unique acylsulfenic acid functionality. Through a series of heterologous biosynthesis, functional genetics, and enzymatic reconstitution experiments, we show that this previously described synthetic functional group is biologically assembled by a set of enzymes from both primary and secondary metabolism, including a novel flavin-dependent <i>S</i> -hydroxylase that hydroxylates a thiocarboxylic acid's sulfur atom. While the sulfenicin biosynthetic gene cluster is presently without parallel in public databases, acylsulfenic acid-encoding enzymes are widely distributed in bacterial genomes, implying that this labile functional group may similarly have a broad distribution among specialized metabolites. Biosynthesis ; Group (periodic table) ; Chemistry ; Functional group ; Computational biology ; Biochemistry ; Biology ; Organic chemistry ; Enzyme Sulfur-Based Synthesis Techniques ; Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Ting Pan | Yanxin Wu | Yuefeng Duan | Jingui Duan
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Solvents regulate the packing porosity of a bilayer metal–organic cage Metal-organic cages (MOCs) are an emerging class of porous materials with promising applications. However, controlling the configuration of the cage packing, which can influence the overall porosity of the materials, remains a difficulty, as many factors can influence the cage assembly and stacking. Herein, we report a solvent strategy to fine-tune the packing configuration of a bilayer MOC, a small triangular prism cage (six Cu ions act as vertices, three nitrate ions act as pillars, and six nitrate ions act as caps) incorporated into a large triangular prism cage (another six Cu ions act as vertices, a couple of oxygen atoms act as pillars and six ligands (L1: 3,5-bis(pyridine-3-yl)-4<i>H</i>-1,2,4-triazole) act as a jointed cap) by the coordination between the triazole nitrogen from L1 and the inner vertex Cu ions. The involved solvents water, acetonitrile (MeCN) and <i>N</i>,<i>N</i>'-dimethylformamide (DMF) form hydrogen bonds with this bilayer MOC, resulting in three different types of packing associated with systemically tuned porosity (NTU-93: 12.2%, NTU-94: 19.3%, and NTU-95: 42.1%). Gas adsorption and breakthrough tests demonstrate that NTU-95 has potential ability for C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> separation. This work not only shows a case of finely tuned packing of coordination cages, but also provides a powerful tool that may be extended to other cage families. Cage ; Bilayer ; Porosity ; Metal ; Materials science ; Chemical engineering ; Crystallography ; Chemistry ; Nanotechnology ; Composite material ; Membrane ; Metallurgy ; Structural engineering Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Pengjian Lu | Pu Liao | Chongjie Wang | Xingbin Yan | Chitengfei Zhang | Qingfang Xu | Rong Tu | Song Zhang
Source: Journal of Crystal Growth (article, 2024-12-20)
Field: Materials Science — Ceramics and Composites

Thermodynamic analysis of phase and composition during the co-deposition of SiC-HfC films by chemical vapor deposition method Chemical vapor deposition ; Deposition (geology) ; Combustion chemical vapor deposition ; Chemical composition ; Phase (matter) ; Chemical engineering ; Materials science ; Vapor phase ; Chemistry ; Thin film ; Carbon film ; Nanotechnology ; Thermodynamics ; Organic chemistry ; Geology Advanced ceramic materials synthesis ; Semiconductor materials and devices ; Metal and Thin Film Mechanics
Authors: David Odetade | Jonathan James Stanley Rickard | Pola Goldberg Oppenheimer
Source: Advanced Materials Interfaces (article, 2024-09-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development and Optimization of Micro‐Nanotopographical Platforms for Surface Enhanced Raman Scattering Biomolecular Detection Abstract Topologically designed micro‐ and nanostructured surface‐enhanced Raman scattering (SERS) substrates propel the advancements of innovative applications, including environmental and forensic point‐of‐care miniaturised devices via enhancing the localised electric fields for accurate analyte sensing. Herein, a method for designing, optimising and fabricating fine‐tuneable concentric hexagonal, triangular and rectangular SERS‐active micronano‐substrates is developed, with each unit yielding significant enhancement. Numerical simulations of the 3D near‐field electric field guided the optimal design process. While the coaxial SERS substrates consistently outperformed their solid counterparts, the hexagonal micro‐nano topologies exhibited ×21 higher signal than coaxial square arrays and a 12‐15‐fold increase over the triangle structures. Alternation of the topological designs from square to triangle lattice yielded more uniform plasmonic modes propagating along the 60°‐directions with various resonance modes playing key roles in light reflectance. This enables the engineering of platforms with tailor‐enhanced signals by changing the arrangement of micro‐nano patterned coaxial arrays. The fabricated SERS substrates are validated by detecting traumatic brain injury biomarkers, effectively yielding the characteristic fingerprint spectra of each neuro‐molecule. The straightforward development of sub‐micrometre tuneable SERS‐active architectures enables anelegant route for high‐throughput biochemical sensing, laying a platform for amplified bimolecular detection of disease biomarkers and integration in bioanalytical systems. Materials science ; Raman scattering ; Nanotechnology ; Surface (topology) ; Raman spectroscopy ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Taehoon Kim | Pengchao Kang | Eunji Eom | Su‐Kyung Lee | Jeong‐Chul Kim | Sungjoon Kweon | Min Bum Park | Yong Youn | Kanghee Cho | Changbum Jo
Source: Separation and Purification Technology (article, 2024-12-21)
Field: Chemistry — Inorganic Chemistry

Opposite trends in acetylene/ethylene selectivity change after organic functionalization of Na+- and Cs+-MOR zeolites Acetylene ; Surface modification ; Ethylene ; Selectivity ; Chemistry ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Catalysis ; Physical chemistry Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Chemical Synthesis and Characterization
Authors: Kun-Hao Luo | Kuan‐Ying Chen | Yun-Yen Yang | Jui-Ming Yeh
Source: Microporous and Mesoporous Materials (article, 2024-07-03)
Field: Materials Science — Polymers and Plastics

Modulating dielectric properties of polyimide composite membranes with hydrophobic mesoporous silica via ball milling processing Polyimide ; Materials science ; Composite number ; Mesoporous silica ; Membrane ; Dielectric ; Composite material ; Mesoporous material ; Ball mill ; Chemical engineering ; Ball (mathematics) ; Chemistry ; Organic chemistry ; Catalysis ; Layer (electronics) Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Mesoporous Materials and Catalysis
Authors: Vladimir Bay | Vage S. Safaryan
Source: Zhilishchnoe Stroitel stvo (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Shallow Foundation With a Modified Shape of the Base The issue of optimizing the construction of shallow foundations is considered, due to the change of the base to a stepped one. Optimization involves reducing the cost of construction of a zero-cycle without losing the strength, reliability and durability of the object. The study was conducted in several stages, including numerical modeling, laboratory tests and field tests with foundation model. The simulation results showed that foundations with a flat base have a large shrinkage compared to foundations with a stepped base, varying from 6% to 28% depending on geological conditions and modeling techniques. Laboratory tests and a field experiment confirmed these results, showing that foundations with a stepped base have a lower draft relative to foundations with a flat base by at least 30%. In addition, stepped foundations turned out to be more resistant to random eccentricities and eccentric loading. The study makes it possible to assert that the use of foundations with the proposed geometry can lead to significant savings by reducing material and resource consumption, as well as provide additional load-bearing capacity. These conclusions can be useful in choosing the optimal type of foundation for objects with shallow foundations. Foundation (evidence) ; Base (topology) ; Geology ; Mathematics ; History ; Archaeology ; Mathematical analysis Structural mechanics and materials