jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: T. Braxton | Khoon S. Lim | Cesar R. Alcala‐Orozco | Habib Joukhdar | Jelena Rnjak‐Kovacina | Neelam Iqbal | Tim B. F. Woodfield | David J. Wood | Claire Brockett | Xuebin Yang
Source: ACS Biomaterials Science & Engineering (article, 2024-11-26)
Field: Materials Science — Biomaterials

Mechanical and Physical Characterization of a Biphasic 3D Printed Silk-Infilled Scaffold for Osteochondral Tissue Engineering Osteochondral tissue damage is a serious concern, with even minor cartilage damage dramatically increasing an individual's risk of osteoarthritis. Therefore, there is a need for an early intervention for osteochondral tissue regeneration. 3D printing is an exciting method for developing novel scaffolds, especially for creating biological scaffolds for osteochondral tissue engineering. However, many 3D printing techniques rely on creating a lattice structure, which often demonstrates poor cell bridging between filaments due to its large pore size, reducing regenerative speed and capacity. To tackle this issue, a novel biphasic scaffold was developed by a combination of 3D printed poly(ethylene glycol)-terephthalate-poly(butylene-terephthalate) (PEGT/PBT) lattice infilled with a porous silk scaffold (derived from <i>Bombyx mori</i> silk fibroin) to make up a bone phase, which continued to a seamless silk top layer, representing a cartilage phase. Compression testing showed scaffolds had Young's modulus, ultimate compressive strength, and fatigue resistance that would allow for their theoretical survival during implantation and joint articulation without stress-shielding mechanosensitive cells. Fluorescent microscopy showed biphasic scaffolds could support the attachment and spreading of human mesenchymal stem cells from bone marrow (hMSC-BM). These promising results highlight the potential utilization of this novel scaffold for osteochondral tissue regeneration as well as highlighting the potential of infilling silk materials within 3D printed scaffolds to further increase their versatility. Scaffold ; Fibroin ; Materials science ; SILK ; Biomedical engineering ; Tissue engineering ; Regeneration (biology) ; Cartilage ; Composite material ; Anatomy ; Cell biology Silk-based biomaterials and applications ; Osteoarthritis Treatment and Mechanisms ; Bone Tissue Engineering Materials
Authors: Christopher Wabnitz | Aoife Canavan | Wei Chen | Mathias Reisbeck | Rani Bakkour
Source: Analytical Chemistry (article, 2024-04-29)
Field: Chemistry — Spectroscopy

Quartz Crystal Microbalance as a Holistic Detector for Quantifying Complex Organic Matrices during Liquid Chromatography: 1. Coupling, Characterization, and Validation A matrix in highly complex samples can cause adverse effects on the trace analysis of targeted organic compounds. A suitable separation of the target analyte(s) and matrix before the instrumental analysis is often a vital step for which chromatographic cleanup methods remain one of the most frequently used strategies, particularly high-performance liquid chromatography (HPLC). The lack of a simple real-time detection technique that can quantify the entirety of the matrix during this step, especially with gradient solvents, renders optimization of the cleanup challenging. This paper, along with a companion one, explores the possibilities and limitations of quartz crystal microbalance (QCM) dry-mass sensing for quantifying complex organic matrices during gradient HPLC. To this end, this work coupled a QCM and a microfluidic spray dryer with a commercial HPLC system using a flow splitter and developed a calibration and data processing strategy. The system was characterized in terms of detection and quantification limits, with LOD = 4.3-15 mg/L and LOQ = 16-52 mg/L, respectively, for different eluent compositions. Validation of natural organic matter in an environmental sample against offline total organic carbon analysis confirmed the approach's feasibility, with an absolute recovery of 103 ± 10%. Our findings suggest that QCM dry-mass sensing could serve as a valuable tool for analysts routinely employing HPLC cleanup methods, offering potential benefits across various analytical fields. Chemistry ; Quartz crystal microbalance ; Characterization (materials science) ; Chromatography ; Coupling (piping) ; Detector ; Quartz ; Liquid crystal ; Complex matrix ; Analytical Chemistry (journal) ; Organic chemistry ; Nanotechnology ; Adsorption ; Optoelectronics Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Analytical chemistry methods development
Authors: Ufuk Kılıç | Yousra Traouli | Matthew Hilfiker | Khalil Bryant | Stefan Schoeche | René Feder | Christos D. Argyropoulos | E. F. Schubert | M. Schubert
Source: Advanced Optical Materials (article, 2024-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanocolumnar Metamaterial Platforms: Scaling Rules for Structural Parameters Revealed from Optical Anisotropy Abstract Nanostructures represent a frontier where meticulous attention to the control and assessment of structural dimensions becomes a linchpin for their seamless integration into diverse technological applications. However, determining the critical dimensions and optical properties of nanostructures with precision still remains a challenging task. In this study, by using an integrative and comprehensive methodical series of studies, the evolution of the depolarization factors in the anisotropic Bruggeman effective medium approximation (AB‐EMA) is investigated. It is found that these anisotropic factors are extremely sensitive to the changes in critical dimensions of the nanostructure platforms. In order to perform a systematic characterization of these parameters, spatially coherent, highly‐ordered slanted nanocolumns are fabricated from zirconia, silicon, titanium, and permalloy on silicon substrates with varying column lengths using glancing angle deposition (GLAD). In tandem, broad‐spectral range Mueller matrix spectroscopic ellipsometry data, spanning from the near‐infrared to the vacuum UV (0.72–6.5 eV), is analyzed with a best‐match model approach based on the anisotropic Bruggeman effective medium theory. The anisotropic optical properties, including complex dielectric function, birefringence, and dichroism, are thereby extracted. Most notably, the research unveils a generalized, material‐independent inverse relationship between depolarization factors and column length. It is envisioned that the presented scaling rules will permit accurate prediction of optical properties of nanocolumnar thin films improving their integration and optimization for optoelectronic and photonic device applications. As an outlook, the highly porous nature and extreme birefringence properties of the fabricated columnar metamaterial platforms are further explored in the detection of nanoparticles from the cross‐polarized integrated spectral color variations. Materials science ; Metamaterial ; Anisotropy ; Scaling ; Optics ; Photonic metamaterial ; Optical anisotropy ; Optical materials ; Engineering physics ; Nanotechnology ; Optoelectronics ; Physics ; Geometry Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Wan-Chiew Ng | Marina Mat Baki | Yogeswaran Lokanathan | Mh Busra Fauzi | Mawaddah Azman
Source: Frontiers in Cell and Developmental Biology (article, 2024-12-05)
Field: Materials Science — Biomaterials

Genipin cross-linked gelatin hydrogel for encapsulating wharton jelly mesenchymal stem cells and basic fibroblast growth factor delivery in vocal fold regeneration Approaches to regenerate vocal fold in glottic insufficiency remains to be a focus for exploration. This is attributed to the applications of cells or biological molecules alone result in fast degradation and inadequate for regeneration. Development of an injectable hydrogel for glottic insufficiency is challenging, as it needs to be non-cytotoxic, elastic yet possess good strength and easy to fabricate. This gap prompts us to study the feasibility of our genipin(gn)-crosslinked gelatin (G) hydrogel in encapsulating Wharton's Jelly Mesenchymal Stem Cells (WJMSCs) and basic fibroblast growth factor (bFGF) WJMSCs with the aim to provide regeneration in glottic insufficiency. WJMSCs was encapsulated into two optimised formulations with the density of 2,000,000 cells/mL. The encapsulated cells were tested for its morphology, cell viability, proliferation and migration. Then, the incorporation of basic fibroblast growth factor (bFGF) was done into a final formulation and was tested for the cellular response and <i>in vitro</i> inflammation. 6G 0.4gn demonstrated better cell viability after <i>in vitro</i> culturing for 7 day. After incorporation of bFGF into cell-laden 6G 0.4gn, encapsulated WJMSCs showed to have improved viability and migration. The inflammatory profile of the hydrogel was imperceptible and was regarded as minimal or no pro- and anti-inflammation. Altogether, we have first formulated 6G 0.4gn which is suitable to encapsulate WJMSCs and incorporation of bFGF. Current study fulfils the market need in vocal fold regeneration, by suggesting its rejuvenating potential in glottic insufficiency, yet this combined formulation should be studied further to justify its translation to clinical setting. Wharton's jelly ; Mesenchymal stem cell ; Gelatin ; Basic fibroblast growth factor ; Genipin ; Self-healing hydrogels ; Stem cell ; Cell biology ; Fibroblast growth factor ; Chemistry ; Regeneration (biology) ; Biology ; Growth factor ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Voice and Speech Disorders
Authors: Masaru Miyagi | Evan Kiesel | Kelao Neumbo | Takashi Nakazawa
Source: Analytical Chemistry (article, 2024-02-12)
Field: Chemistry — Spectroscopy

Deuterium Labeling of Isoaspartic and Isoglutamic Acids for Mass Spectrometry Analysis Isoaspartic acid (isoAsp) is a common protein modification that spontaneously arises from asparagine or aspartic acid and has been linked to various diseases and health conditions. However, current methods for identifying isoAsp sites in proteins often suffer from ambiguity and have not gained widespread adoption. We developed a novel method that exclusively labels isoAsp with deuterium. This method capitalizes on the unique structural characteristics of isoAsp residues, which possess a free α-carboxyl group and can form an oxazolone ring. Once the oxazolone ring forms, it facilitates racemization at the C<sup>α</sup>-position, incorporating a deuteron from a D<sub>2</sub>O solvent. The sites of deuterium-incorporated isoAsp in proteins can be unequivocally determined by comparing the precursor and product ion masses of the peptides from proteins reacted in H<sub>2</sub>O and D<sub>2</sub>O. The effectiveness of this method has been demonstrated through its application to model proteins lysozyme and rituximab. Furthermore, we have confirmed that the isoAsp deuterium-labeling reaction efficiently labels both l- and d-isoAsp without distinction, as well as isoglutamic acid (isoGlu), for which no effective detection methods currently exist. Chemistry ; Mass spectrometry ; Racemization ; Deuterium ; Chromatography ; Stereochemistry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Proteomics Techniques and Applications
Authors: Silvia Magro | NW Sneddon | Angela Costa | Elena Chiarin | Mauro Penasa | Massimo De Marchi
Source: Food Chemistry (article, 2024-01-02)
Field: Chemistry — Analytical Chemistry

Does the age of milk affect its mid-infrared spectrum and predictions? Milk of dairy species commonly undergo standardized official analyses, these that may require chemical preservation and transportation to a certified laboratory. In this context, storage duration is an important factor that can potential affect both milk chemical analyses and its mid-infrared spectrum. We analysed milk samples at different time points/ages to assess repeatability and reproducibility of mid-infrared predicted traits (e.g., fat and protein). Using spectral data, we also evaluated the ability of spectroscopy coupled with chemometrics to discriminate samples according to their age. Although the main components of milk remained consistently reproducible across age (days), changes in the spectrum due to sample aging and deterioration of the matrix were detectable. Using a discriminant analysis, we achieved a classification accuracy of 77% in validation. Predicting milk age using mid-infrared spectra is feasible, allowing for sample monitoring within circuits where maximum reliability is needed, e.g., bulk or individual milk samples for legal/official use or payment systems. Chemometrics ; Context (archaeology) ; Repeatability ; Reproducibility ; Affect (linguistics) ; Sample (material) ; Infrared spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Statistics ; Food science ; Mathematics ; Chromatography ; Psychology ; Biology Spectroscopy and Chemometric Analyses ; Milk Quality and Mastitis in Dairy Cows ; Identification and Quantification in Food
Authors: Abu Bakar Siddik | Epimitheas Georgitzikis | Wenya Song | Athina Papadopoulou | Arman Uz Zaman | Myung Jin Lim | Vladimir Pejović | Itai Lieberman | Paweł E. Malinowski | Jan Genoe | Thierry Conard | David Cheyns | Paul Heremans
Source: ACS Applied Nano Materials (article, 2024-11-13)
Field: Materials Science — Materials Chemistry

PbS and InAs Quantum-Dot Thin Films for Short-Wave Infrared Detectors Colloidal quantum dots (CQDs) are cutting-edge optoelectronic semiconductor nanocrystals that enable short-wave infrared (SWIR) vision by a widely tunable SWIR light absorption. Thanks to the advances in CQD surface ligand engineering, SWIR detectors and emitters will soon find their way into products. The CQD-based optoelectronic devices are being optimized by adapting the size of CQDs and selection of the ligands, and yet, the measurement schemes of energy band structure based on different ligands and processes of ligand exchange are not systematically studied. In this work, we systematically characterize the energy band structure of PbS (absorbing at different SWIR wavelengths) and InAs with various ligands for both solid-state and liquid-phase ligand exchange (LPLE) processes [solid-state ligand exchange (SSLE) and LPLE] by using ultraviolet photoelectron spectroscopy. The deduced energy band structures reveal that the apparent energy difference between the Fermi and valence band maximum, |EF – EVBM|, largely depends on the physical density and distribution of the CQDs within the probing area. Transmission electron microscopy images, X-ray photoelectron spectroscopy, atomic force microscopy, and variable angle spectroscopic ellipsometry reveal details of the CQD distribution, surface elemental profile, and topologies and how they affect the observed energy band structure. We demonstrate that the multistep coating improves the CQD distribution and packing density, resulting in more reliable and reproducible results that represent the bulk CQD film energy band structure. The comparison of solid and liquid phase ligand-exchanged PbS and InAs SWIR CDQs energetics indicates that the LPLE ensures more uniform dispersion and a high packing density of CQDs regardless of the solution concentration. The photoemission-deduced energy band structures are validated by fabricating thin-film photodiodes using SWIR SSLE PbS and LPLE In(As,P) CQDs. The Fermi-referenced band structures of the fabricated full photodiode stacks including band offsets and bending are discussed to improve our understanding of the device working principles and to further optimize the devices. Quantum dot ; Optoelectronics ; Infrared ; Materials science ; Detector ; Thin film ; Optics ; Nanotechnology ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; ZnO doping and properties
Authors: Ammar Babiker | Yassir M. Abbas | M. Iqbal Khan | Jamal Khatib
Source: Latin American Journal of Solids and Structures (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Kinetic response of reinforced concrete slabs to high-velocity projectile impact-robust numerical and statistical driven modeling techniques This research explores the dynamic responses of reinforced concrete (RC) slabs under high-velocity impacts. The study utilizes advanced numerical simulations to investigate the effects of varied impact loading and slab depths, unveiling complex rate-dependent behaviors (i.e., impact forces, reactions, accelerations, and displacements) across a diverse range of velocities. The alignment of simulation results with experimental data validates the robustness and accuracy of the employed approach. Additionally, an analytical model predicting the load-carrying capacity and deflection of these slabs under high-velocity loads is proposed. The results indicated that higher loading rates correlate with increased forces and damage until perforation. Analytical models exhibit strong performance within a ±10% error margin, and response surface analysis quantifies the impactor velocity's influence on load for a constant thickness. Overall, this investigation sheds light on the dynamic complexities of RC slabs subjected to high-velocity impacts, providing valuable insights for structural design considerations. Projectile ; Materials science ; Structural engineering ; Reinforced concrete ; Kinetic energy ; Mechanics ; Engineering ; Composite material ; Physics ; Classical mechanics High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Energetic Materials and Combustion
Authors: S. Karbasizadeh | Sai Mu | Mark E. Turiansky | Chris G. Van de Walle
Source: physica status solidi (RRL) - Rapid Research Letters (article, 2024-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Transition Metal Impurities as Shallow Donors in <i>β</i>‐Ga<sub>2</sub>O<sub>3</sub> An in‐depth investigation of transition metal impurities (Hf, Zr, Nb, and W) is presented as shallow donors in monoclinic Ga 2 O 3 using first‐principles calculations within the framework of density functional theory. A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. Results are presented and discussed in light of the application of these transition‐metal elements as shallow donors in Ga 2 O 3 and their identification in the experiment. The methodology applied here can be used in calculations for shallow donors in other systems. Extrapolation ; Hyperfine structure ; Impurity ; Transition metal ; Hybrid functional ; Density functional theory ; Monoclinic crystal system ; Limit (mathematics) ; Materials science ; Condensed matter physics ; Physics ; Chemistry ; Atomic physics ; Crystallography ; Computational chemistry ; Quantum mechanics ; Crystal structure ; Mathematics ; Mathematical analysis Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; Electronic and Structural Properties of Oxides
Authors: Jiawang Cui | Tianyou Wang | Zhizhao Che
Source: Langmuir (article, 2024-07-06)
Field: Materials Science — Surfaces, Coatings and Films

Freezing–Melting Mediated Dewetting Transition for Droplets on Superhydrophobic Surfaces with Condensation The water-repellence properties of superhydrophobic surfaces make them promising for many applications. However, in some extreme environments, such as high humidities and low temperatures, condensation on the surface is inevitable, which induces the loss of surface superhydrophobicity. In this study, we propose a freezing-melting strategy to achieve the dewetting transition from the Wenzel state to the Cassie-Baxter state. It requires freezing the droplet by reducing the substrate temperature and then melting the droplet by heating the substrate. The condensation-induced wetting transition from the Cassie-Baxter state to the Wenzel state is analyzed first. Two kinds of superhydrophobic surfaces, i.e., single-scale nanostructured superhydrophobic surface and hierarchical-scale micronanostructured superhydrophobic surface, are compared and their effects on the static contact states and impact processes of droplets are analyzed. The mechanism for the dewetting transition is analyzed by exploring the differences in the micro/nanostructures of the surfaces, and it is attributed to the unique structure and strength of the superhydrophobic surface. These findings will enrich our understanding of the droplet-surface interaction involving phase changes and have great application prospects for the design of superhydrophobic surfaces. Dewetting ; Condensation ; Materials science ; Chemical physics ; Nanotechnology ; Phase transition ; Chemical engineering ; Chemistry ; Thermodynamics ; Thin film ; Physics Surface Modification and Superhydrophobicity ; Electrowetting and Microfluidic Technologies ; Fluid Dynamics and Heat Transfer
Authors: Ayaki Sunaga | Gustavo Noronha de Ávila | Edit Mátyus
Source: Journal of Chemical Theory and Computation (article, 2024-08-30)
Field: Chemistry — Spectroscopy

Variational Vibrational States of Methanol (12D) Full-dimensional (12D) vibrational states of the methanol molecule (CH<sub>3</sub>OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better than 0.5 cm<sup>-1</sup> with respect to the basis and grid size up to the first overtone of the CO stretch, ca. 2000 cm<sup>-1</sup> beyond the zero-point vibrational energy. About 70 torsion-vibration states are reported and assigned. The computed vibrational energies agree with the available experimental data within less than a few cm<sup>-1</sup> in most cases, which confirms the good accuracy of the potential energy surface. The computations are carried out using curvilinear normal coordinates with the option of path-following coefficients, which minimize the coupling of the small- and large-amplitude motions. It is important to ensure tight numerical fulfillment of the <i>C</i><sub>3v</sub>(M) molecular symmetry for every geometry and coefficient set used to define the curvilinear normal coordinates along the torsional coordinate to obtain a faithful description of degeneracy in this floppy system. The reported values may provide a computational reference for fundamental spectroscopy, astrochemistry, and for the search of the proton-to-electron mass ratio variation using the methanol molecule. Methanol ; Molecule ; Chemistry ; Chemical physics ; Computational chemistry ; Physics ; Atomic physics ; Molecular physics ; Statistical physics ; Materials science ; Nanotechnology ; Quantum mechanics ; Organic chemistry Molecular Spectroscopy and Structure ; Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate