jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Natalia Kwiatos | Deniz Atila | Michał Puchalski | Vignesh Kumaravel | Alexander Steinbüchel
Source: Applied Microbiology and Biotechnology (article, 2024-03-15)
Field: Materials Science — Biomaterials

Cyanophycin modifications for applications in tissue scaffolding Cyanophycin (CGP) is a polypeptide consisting of amino acids-aspartic acid in the backbone and arginine in the side chain. Owing to its resemblance to cell adhesive motifs in the body, it can be considered suitable for use in biomedical applications as a novel component to facilitate cell attachment and tissue regeneration. Although it has vast potential applications, starting with nutrition, through drug delivery and tissue engineering to the production of value-added chemicals and biomaterials, CGP has not been brought to the industry yet. To develop scaffolds using CGP powder produced by bacteria, its properties (e.g., biocompatibility, morphology, biodegradability, and mechanical strength) should be tailored in terms of the requirements of the targeted tissue. Crosslinking commonly stands for a primary modification method for renovating biomaterial features to these extents. Herein, we aimed to crosslink CGP for the first time and present a comparative study of different methods of CGP crosslinking including chemical, physical, and enzymatic methods by utilizing glutaraldehyde (GTA), UV exposure, genipin, 1-ethyl-3-[3-dimethylaminopropyl] carbodiimide hydrochloride/N-hydroxysuccinimide (EDC/NHS), and monoamine oxidase (MAO). Crosslinking efficacy varied among the samples crosslinked via the different crosslinking methods. All crosslinked CGP were non-cytotoxic to L929 cells, except for the groups with higher GTA concentrations. We conclude that CGP is a promising candidate for scaffolding purposes to be used as part of a composite with other biomaterials to maintain the integrity of scaffolds. The initiative study demonstrated the unknown characteristics of crosslinked CGP, even though its feasibility for biomedical applications should be confirmed by further examinations. KEY POINTS: • Cyanophycin was crosslinked by 5 different methods • Crosslinked cyanophycin is non-cytotoxic to L929 cells • Crosslinked cyanophycin is a promising new material for scaffolding purposes. Biocompatibility ; Glutaraldehyde ; Scaffold ; Biomaterial ; Tissue engineering ; Chemistry ; Carbodiimide ; Biochemistry ; Combinatorial chemistry ; Biomedical engineering ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Tissue Engineering and Regenerative Medicine
Authors: Panpan Sun | Mengpeng Hu | Licai Zhu | Hui Zhang | Jinguang Lv | Yu Liu | Jingqiu Liang | Qiang Wang
Source: Sensors (article, 2024-05-17)
Field: Chemistry — Spectroscopy

Direct Measurement of Dissolved Gas Using a Tapered Single-Mode Silica Fiber Dissolved gases in the aquatic environment are critical to understanding the population of aquatic organisms and the ocean. Currently, laser absorption techniques based on membrane separation technology have made great strides in dissolved gas detection. However, the prolonged water-gas separation time of permeable membranes remains a key obstacle to the efficiency of dissolved gas analysis. To mitigate these limitations, we demonstrated direct measurement of dissolved gas using the evanescent-wave absorption spectroscopy of a tapered silica micro-fiber. It enhanced the analysis efficiency of dissolved gases without water-gas separation or sample preparation. The feasibility of this sensor for direct measurement of dissolved gases was verified by taking the detection of dissolved ammonia as an example. With a sensing length of 5 mm and a consumption of ~50 µL, this sensor achieves a system response time of ~11 min and a minimum detection limit (MDL) of 0.015%. Possible strategies are discussed for further performance improvement in in-situ applications requiring fast and highly sensitive dissolved gas sensing. Detection limit ; Dissolved organic carbon ; Absorption (acoustics) ; Accuracy and precision ; Environmental science ; Analytical Chemistry (journal) ; Materials science ; Chemistry ; Environmental chemistry ; Chromatography Spectroscopy and Laser Applications ; Analytical Chemistry and Sensors ; Advanced Fiber Optic Sensors
Authors: Nigel Lee En Hew | Shun‐Li Shang | Zi‐Kui Liu
Source: arXiv (Cornell University) (preprint, 2024-02-28)
Field: Materials Science — Materials Chemistry

Predicting phase transitions in PbTiO$_3$ using zentropy through quasiharmonic phonon calculations According to x-ray diffraction (XRD) measurements, PbTiO$_3$ undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements indicate that PbTiO$_3$ is locally tetragonal even after the phase transition. The difference in these results is because XAFS measurements can probe local features of a structure, while XRD averages over such local features. For both measurements to be consistent, PbTiO$_3$ is macroscopically cubic but locally tetragonal after the phase transition. Despite this, most models, such as the Laundau-Ginsburg-Devonshire theory and effective Hamiltonians, are still unable to explain this phenomenon. Moreover, these methods involve model parameters fitted to experimental or theoretical data and do not consider other tetragonal configurations, such as domain walls, to predict the phase transition. In our previous study, we used our zentropy approach to predict the phase transition by considering the tetragonal FE ground-state configuration and the tetragonal 90° and 180° domain wall configurations with their total energies at 0 K. In this paper, the Helmholtz energies of the three configurations are obtained from density functional theory calculations through energy-volume curves and phonon calculations. The predicted phase transition temperature using the meta-GGA $r^2\text{SCAN}$ and revised multiplicities of configurations is 716 K, showing good agreement with the experimental value of 763 K. Phase (matter) ; Materials science ; Condensed matter physics ; Physics ; Quantum mechanics Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials
Authors: Matthew Lynch | Ryan Jacobs | Gabriella Bruno | Priyam Patki | Dane Morgan | Kevin G. Field
Source: arXiv (Cornell University) (preprint, 2024-08-02)
Field: Materials Science — Surfaces, Coatings and Films

Accelerating Domain-Aware Electron Microscopy Analysis Using Deep Learning Models with Synthetic Data and Image-Wide Confidence Scoring The integration of machine learning (ML) models enhances the efficiency, affordability, and reliability of feature detection in microscopy, yet their development and applicability are hindered by the dependency on scarce and often flawed manually labeled datasets and a lack of domain awareness. We addressed these challenges by creating a physics-based synthetic image and data generator, resulting in a machine learning model that achieves comparable precision (0.86), recall (0.63), F1 scores (0.71), and engineering property predictions (R2=0.82) to a model trained on human-labeled data. We enhanced both models by using feature prediction confidence scores to derive an image-wide confidence metric, enabling simple thresholding to eliminate ambiguous and out-of-domain images resulting in performance boosts of 5-30% with a filtering-out rate of 25%. Our study demonstrates that synthetic data can eliminate human reliance in ML and provides a means for domain awareness in cases where many feature detections per image are needed. Artificial intelligence ; Domain (mathematical analysis) ; Electron microscope ; Image (mathematics) ; Confidence interval ; Deep learning ; Computer science ; Microscopy ; Pattern recognition (psychology) ; Mathematics ; Physics ; Statistics ; Optics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Machine Learning in Materials Science
Authors: Alberto Privitera | Alessandro Chiesa | Fabio Santanni | Angelo Carella | Davide Ranieri | Andréa Caneschi | Matthew D. Krzyaniak | Ryan M. Young | Michael R. Wasielewski | Stefano Carretta | Roberta Sessoli
Source: arXiv (Cornell University) (preprint, 2024-08-04)
Field: Materials Science — Materials Chemistry

Room-temperature optical spin polarization of an electron spin qudit in a vanadyl -- free base porphyrin dimer Photoexcited organic chromophores appended to molecular qubits can serve as a source of spin initialization or multi-level qudit generation for quantum information applications. So far, this approach has been primarily investigated in chromophore/stable radical systems. Here, we extend this concept to a meso-meso linked oxovanadium(IV) porphyrin - free base porphyrin dimer. Femtosecond transient absorption experiments reveal that photoexcitation of the free base porphyrin leads to picosecond triplet state formation via enhanced intersystem crossing. Time-resolved electron paramagnetic resonance (TREPR) experiments carried out at both 85 K and room temperature reveal the formation of a long-lived spin-polarized quartet state through triplet-doublet spin mixing. Notably, a distinct hyperfine structure arising from the interaction between the electron spin quartet state and the vanadyl nucleus (51V, I=7/2) is evident, with the quartet state exhibiting long-lived spin polarization even at room temperature. Theoretical simulations of the TREPR spectra confirm the photogenerated quartet state and provide insights into the non-Boltzmann spin populations. Exploit-ing this phenomenon affords the possibility of using photoinduced triplet states in porphyrins for quantum information as a resource to polarize and magnetically couple molecular electronic or nuclear spin qubits and qudits. Porphyrin ; Spin polarization ; Dimer ; Condensed matter physics ; Spin (aerodynamics) ; Polarization (electrochemistry) ; Materials science ; Electron ; Physics ; Chemistry ; Photochemistry ; Nuclear magnetic resonance ; Quantum mechanics ; Physical chemistry ; Thermodynamics Porphyrin and Phthalocyanine Chemistry ; Magnetism in coordination complexes ; Photochemistry and Electron Transfer Studies
Authors: Bin Zhang | Kun Yang | Danyang Liu | Yiwen Xiao | Kaining Zhang | Tuo Yang | Jianying Lu | Junying Wu | Lang Chen
Source: ACS Omega (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

Molecular Dynamics Simulation Model of Alkali Metal Reduction of Gaseous Halides and Reaction Mechanism Analysis The reaction of gaseous hydrogen halides with alkali metals provides a new pathway for producing hydrogen. The structure and reactivity of alkali metals are crucial for the reduction of gaseous halides. However, traditional gas-phase reaction models fail to provide insights into the dynamic processes occurring during alkali metal reactions. In this paper, based on the reaction between Hydrogen fluoride (HF) and alkali metal sodium (Na), we have established a metallic Na slab. HF molecules were randomly inserted above the surface of the Na slab, creating a reaction model for the reduction of HF by metallic Na. The reaction of HF on the Na surface was calculated using first-principles molecular dynamics. The configuration and reaction of the Na surface and HF molecules at different times were judged by analyzing the radial distribution function and mean squared displacement. Na atoms reacted with HF to produce intermediate NaFH, and then the F-H bond broke to form NaF and H. The F-H bond breaking of intermediate NaFH was the key step, and the kinetic parameters of this key step were calculated. Alkali metal ; Halide ; Molecular dynamics ; Mechanism (biology) ; Reduction (mathematics) ; Reaction mechanism ; Chemistry ; Computational chemistry ; Chemical physics ; Materials science ; Inorganic chemistry ; Physics ; Organic chemistry ; Catalysis ; Mathematics Catalytic Processes in Materials Science ; Radioactive element chemistry and processing ; Catalysis and Oxidation Reactions
Authors: Thomas Sepperer | Giulia Saccomano | Diana E. Bedolla | Raphael J. F. Berger | Primož Šket | Elena Longo | Gregor A. Zickler | Saeed Borhani | Diego Dreossi | Lisa Vaccari | Maurizio Musso | Francesco D’Amico
Source: Materials & Design (article, 2024-12-12)
Field: Materials Science — Biomaterials

Towards a better understanding of biofoams: Multi-technique characterization of various tannin-furanic foams to assist in material selection for product design • Tannin foams were synthetized and characterized with a multi-technique approach. • Foam’s chemical constitutions and macroscopic properties are correlated. • A comparison with standard plastic shows that tannin foams are industrially viable. • Tannin-furanic foams show better fire-retardant properties than commercial plastic. Aiming to sustainable manufacturing options, materials that are discarded from the industry and to which a second life may be given are highly desirable. Condensed tannins constitute the starting point to create tannin-furanic foams, a rigid biobased material that could be a sustainable alternative to those derived from fossil fuel-based chemicals. With the objective of developing novel foam production strategies, three different tannin-furanic foams, namely mechanical , sulfuric and nitric, were thoroughly chemically characterized, and their morphological and macroscopic properties were compared with those of commercial plastic foams made of polystyrene and of polyethylene terephthalate. Understanding the influence of the foaming method on the foam properties is of utmost importance when aiming to substitute existing, well-established products. The chemical characterization was performed by using NMR, FTIR and UV Raman, assisted by DFT quantum mechanics simulations. The morphological characterization was done by Scanning Electron Microscopy and X-ray micro-Tomography. Macroscopic characterization was done by strain–stress, thermal conductivity, and thermal gravimetric analysis. Our studies demonstrated nitric tannin-furanic foams as the closest to an insulating material, while mechanical tannin-furanic foam is more appropriate as a tough material. Overall, they prove that bio-based tannin-furanic foams appear to be a feasible green alternative to conventional plastic foams. Materials science ; Selection (genetic algorithm) ; Characterization (materials science) ; Material selection ; Product design ; Product (mathematics) ; Tannin ; Process engineering ; Composite material ; Nanotechnology ; Engineering ; Computer science ; Artificial intelligence Collagen: Extraction and Characterization ; Pickering emulsions and particle stabilization ; Proteins in Food Systems
Authors: Rahul Mitra | Subhra Sourav Jana | T. Venkateswaran | C. Ghosh | Tanmoy Maiti | Krishanu Biswas
Source: ChemRxiv (preprint, 2024-07-05)
Field: Materials Science — Materials Chemistry

High Entropy Boride-SiC Composite: Synthesis, Characterization and Thermo-oxidative behaviour Silicon carbide reinforced multicomponent high entropy diboride-based particulate composites (HEB-SiC) were fabricated by spark plasma sintering at 1800°C using diboride powders prepared from boro-carbothermal reduction method to investigate the influence of the addition of SiC (SiC content = 20, 40 vol%) on the microstructural evolution, oxidation, and exposure to arc-jet behaviour was reported. SiC has been found to improve the densification of pristine diboride, with attainment of a maximum of ~ 98% relative density for SiC content of 40 vol%. A percolating network of SiC grains in the HEB matrix was observed in the case of composites with 40% volume fraction of SiC. The oxidative behavior at 1400°C in air revealed excellent improvement of oxidation resistance of 20 vol% SiC reinforced composite as compared to other sintered specimens. Arc-jet testing on 20 vol% SiC reinforced composite revealed no structural deformity with very minute-scaled formation of surface oxide layers. These results indicate that the addition of 20 vol% SiC in a diboride matrix can contribute to the optimal preparation of high entropy diboride-based ceramics with balanced mechanical properties with improved oxidation resistance. Boride ; Composite number ; Materials science ; Characterization (materials science) ; Oxidative phosphorylation ; Composite material ; Nanotechnology ; Chemistry Boron and Carbon Nanomaterials Research ; Advanced materials and composites ; Advanced ceramic materials synthesis
Authors: Ian Chesser | P. M. Derlet | Avanish Mishra | Sarah Paguaga | Nithin Mathew | Khanh Dang | Blas P. Uberuaga | Abigail Hunter | Saryu Fensin
Source: Physical Review Materials (article, 2024-09-16)
Field: Materials Science — Materials Chemistry

Structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit The microstructural evolution at and near preexisting grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for atomistic modeling of high-dose irradiation in bulk materials to probe the athermal limit of saturation of GB and dislocation core regions under irradiation in fcc Ni. We find that, upon continuously subjecting a single dislocation or GB to Frenkel pair creation in the athermal limit, a local steady-state disordered defect structure is reached with excess properties that fluctuate around constant values. Case studies are given for a straight screw dislocation which elongates into a helix under irradiation and several types of low- and high-angle GBs, which exhibit coupled responses such as absorption of extrinsic dislocations, roughening, and migration. A positive correlation is found between the initial GB energy and the local steady-state GB energy under irradiation across a wide variety of GB types. Metastable GB structures with similar density in the defect core region but different initial configurations are found to converge to the same limiting structure under CRA. The mechanical responses of pristine and irradiated dislocations and GB structures are compared under an applied shear stress. Irradiated screw and edge dislocations are found to exhibit a hardening response, migrating at larger flow stresses than their pristine counterparts. Mobile GBs are found to exhibit softening or hardening responses depending on GB character. Although some GBs recover their initial pristine structures upon migration outside of the radiation zone, many GBs sustain different flow stresses corresponding to altered mobile core structures. Materials science ; Grain boundary ; Irradiation ; Limit (mathematics) ; Condensed matter physics ; Metallurgy ; Microstructure ; Nuclear physics Fusion materials and technologies ; Ion-surface interactions and analysis ; Microstructure and mechanical properties
Authors: Jiaqian Li | Yiao Wang | Mark D. Distefano | Carston R. Wagner | William C. K. Pomerantz
Source: Biomacromolecules (article, 2024-01-22)
Field: Materials Science — Materials Chemistry

Multivalent Fluorinated Nanorings for On-Cell <sup>19</sup>F NMR The design of imaging agents with a high fluorine content is necessary for overcoming the challenges of low sensitivity in <sup>19</sup>F magnetic resonance imaging (MRI)-based molecular imaging. Chemically self-assembled nanorings (CSANs) provide a strategy to increase the fluorine content through multivalent display. We previously reported an <sup>19</sup>F NMR-based imaging tracer, in which case a CSAN-compatible epidermal growth factor receptor (EGFR)-targeting protein E<sub>1</sub>-dimeric dihydrofolate (E<sub>1</sub>-DD) was bioconjugated to a highly fluorinated peptide. Despite good <sup>19</sup>F NMR performance in aqueous solutions, a limited signal was observed in cell-based <sup>19</sup>F NMR using this monomeric construct, motivating further design. Here, we design several new E<sub>1</sub>-DD proteins bioconjugated to peptides of different fluorine contents. Flow cytometry analysis was used to assess the effect of variable fluorinated peptide sequences on the cellular binding characteristics. Structure-optimized protein, <b>RTC-3</b>, displayed an optimal spectral performance with high affinity and specificity for EGFR-overexpressing cells. To further improve the fluorine content, we next engineered monomeric <b>RTC-3</b> into CSAN, <b>η-RTC-3</b>. With an approximate eightfold increase in the fluorine content, multivalent <b>η-RTC-3</b> maintained high cellular specificity and optimal <sup>19</sup>F NMR spectral behavior. Importantly, the first cell-based <sup>19</sup>F NMR spectra of <b>η-RTC-3</b> were obtained bound to EGFR-expressing A431 cells, showing a significant amplification in the signal. This new design illustrated the potential of multivalent fluorinated CSANs for future <sup>19</sup>F MRI molecular imaging applications. Fluorine-19 NMR ; Chemistry ; Monomer ; Fluorine ; Nuclear magnetic resonance spectroscopy ; Peptide ; Biophysics ; Combinatorial chemistry ; Nuclear magnetic resonance ; Stereochemistry ; Biochemistry ; Organic chemistry ; Polymer Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Advanced NMR Techniques and Applications
Authors: Detian Yang | Yaohua Liu | Xiaoshan Xu
Source: arXiv (Cornell University) (preprint, 2024-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhance Ferroelectric Structural Distortion via Doping Ca in Epitaxial h-Lu1-xCaxMnO3 Thin Films Unlike proper ferroelectricity, the improper ferroelectricity in multiferroic rare-earth manganites h-ReMnO3 (Re=La-Lu,Y,Sc) thin films features a unique geometric distortion and stays immune to the depolarizing field in the ultra-thin limit. Here, we have managed to tune and boost ferroelectric geometric distortion of h-LuMnO3 thin films by doping Ca. Compressively strained h-Lu1-xCaxMnO3(x=0.1,0.2,0.3,0.4,0.5)epitaxial thin films were stabilized over sapphire substrates by a h-ScFeO3 buffer layer. When the doping concentration x&gt;=0.2, the common substrate-induced interface clamping effect that suppresses improper ferroelectricity of h-ReMnO3 can be eliminated. This work establishes a potential quasi-2D ferroelectric system and suggests a general strain engineering method to enhance improper ferroelectricity of hexagonal manganites. Materials science ; Ferroelectricity ; Doping ; Distortion (music) ; Epitaxy ; Condensed matter physics ; Thin film ; Nanotechnology ; Optoelectronics ; Physics Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Magnetic and transport properties of perovskites and related materials