jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cecilia Fager | Magnus Röding | Anna Olsson | Niklas Lorén | Christian von Corswant | Aila Särkkä | Eva Olsson
Source: Microscopy and Microanalysis (article, 2020-05-22)
Field: Materials Science — Surfaces, Coatings and Films

Optimization of FIB–SEM Tomography and Reconstruction for Soft, Porous, and Poorly Conducting Materials Tomography using a focused ion beam (FIB) combined with a scanning electron microscope (SEM) is well-established for a wide range of conducting materials. However, performing FIB–SEM tomography on ion- and electron-beam-sensitive materials as well as poorly conducting soft materials remains challenging. Some common challenges include cross-sectioning artifacts, shadowing effects, and charging. Fully dense materials provide a planar cross section, whereas pores also expose subsurface areas of the planar cross-section surface. The image intensity of the subsurface areas gives rise to overlap between the grayscale intensity levels of the solid and pore areas, which complicates image processing and segmentation for three-dimensional (3D) reconstruction. To avoid the introduction of artifacts, the goal is to examine porous and poorly conducting soft materials as close as possible to their original state. This work presents a protocol for the optimization of FIB–SEM tomography parameters for porous and poorly conducting soft materials. The protocol reduces cross-sectioning artifacts, charging, and eliminates shadowing effects. In addition, it handles the subsurface and grayscale intensity overlap problems in image segmentation. The protocol was evaluated on porous polymer films which have both poor conductivity and pores. 3D reconstructions, with automated data segmentation, from three films with different porosities were successfully obtained. Materials science ; Focused ion beam ; Electron tomography ; Tomography ; Porosity ; Grayscale ; Planar ; Scanning electron microscope ; Biomedical engineering ; Nanotechnology ; Optics ; Computer science ; Composite material ; Artificial intelligence ; Ion ; Image (mathematics) ; Scanning transmission electron microscopy ; Chemistry Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Camelia Berghian-Groșan | Dana Alina Măgdaş
Source: Scientific Reports (article, 2020-12-03)
Field: Chemistry — Analytical Chemistry

Application of Raman spectroscopy and Machine Learning algorithms for fruit distillates discrimination Through this pilot study, the association between Raman spectroscopy and Machine Learning algorithms were used for the first time with the purpose of distillates differentiation with respect to trademark, geographical and botanical origin. Two spectral Raman ranges (region I-200-600 cm<sup>-1</sup> and region II-1200-1400 cm<sup>-1</sup>) appeared to have the higher discrimination potential for the investigated distillates. The proposed approach proved to be a very effective one for trademark fingerprint differentiation, a model accuracy of 95.5% being obtained (only one sample was misclassified). A comparable model accuracy (90.9%) was achieved for the geographical discrimination of the fruit spirits which can be considered as a very good one taking into account that this classification was made inside Transylvania region, among neighbouring areas. Because the trademark fingerprint is the prevailing one, the successfully distillate type differentiation, with respect to the fruit variety, was possible to be made only inside of each producing entity. Trademark ; Fingerprint (computing) ; Raman spectroscopy ; Distillation ; Artificial intelligence ; Computer science ; Algorithm ; Sample (material) ; Biological system ; Machine learning ; Pattern recognition (psychology) ; Analytical Chemistry (journal) ; Mathematics ; Chemistry ; Physics ; Optics ; Biology ; Chromatography Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Horticultural and Viticultural Research
Authors: Yuxing Zhou | Baicheng Mei | Kenneth S. Schweizer
Source: Physical review. E (article, 2020-04-20)
Field: Materials Science — Materials Chemistry

Integral equation theory of thermodynamics, pair structure, and growing static length scale in metastable hard sphere and Weeks-Chandler-Andersen fluids We employ the Ornstein-Zernike integral equation theory with the Percus-Yevick (PY) and modified-Verlet (MV) closures to study the equilibrium structural and thermodynamic properties of metastable monodisperse hard sphere and continuous repulsion Weeks-Chandler-Andersen (WCA) fluids under density and temperature conditions where the system is strongly overcompressed or supercooled, respectively. The theoretical results are compared to crystal-avoiding simulations of these dense monodisperse model one-component fluids. The equation of state (EOS) and dimensionless compressibility are computed using both the virial and compressibility routes. For hard spheres, the MV-based virial route EOS and dimensionless compressibility are in very good agreement with simulation for all packing fractions, much better than the PY analogs. The corresponding MV-based predictions for the static structure factor are also very good. The amplitude of density fluctuations on the local cage scale and in the long wavelength limit, and three technically different measures of the density correlation length, are studied with both closures. All five properties grow in a roughly exponential manner with density in the metastable regime up to packing fractions of 58% with no sign of saturation. The MV-based results are in good agreement with our crystal-avoiding simulations. Interestingly, the density dependences of long and short wavelength quantities are closely related. The MV-based theory is also quite accurate for the thermodynamics and structure of supercooled monodisperse WCA fluids. Overall our findings are also relevant as critical input to microscopic theories that relate the equilibrium pair correlation function or static structure factor to dynamical constraints, barriers, and activated relaxation in glass-forming liquids. Structure factor ; Dimensionless quantity ; Metastability ; Hard spheres ; Thermodynamics ; Equation of state ; Compressibility ; Supercooling ; Physics ; Compressibility factor ; Virial theorem ; Binodal ; Radial distribution function ; Virial coefficient ; Atomic packing factor ; Length scale ; Materials science ; Condensed matter physics ; Statistical physics ; Phase (matter) ; Molecular dynamics ; Phase diagram ; Quantum mechanics Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; Thermodynamic properties of mixtures
Authors: Zainab Saleem | Muhammad Hussain Khan | Muhammad Ahmad | Ahmed Sohaib | Hamail Ayaz | Manuel Mazzara
Source: IEEE Access (article, 2020-01-01)
Field: Chemistry — Analytical Chemistry

Prediction of Microbial Spoilage and Shelf-Life of Bakery Products Through Hyperspectral Imaging The shelf life of bakery products highly depends on the environment and it may get spoiled earlier than its expiry which results in food-borne diseases and may affect human health or may get wasted beforehand. The traditional spoilage detection methods are time-consuming and destructive in nature due to the time taken to get microbiological results. To the best of the author's knowledge, this work presents a novel method to automatically predict the microbial spoilage and detect its spatial location in baked items using Hyperspectral Imaging (HSI) range from $395-1000\,\,nm$ . A spectral preserve fusion technique has been proposed to spatially enhance the HSI images while preserving the spectral information. Furthermore, to automatically detect the spoilage, Principal Component Analysis (PCA) followed by K-means and SVM has been used. The proposed approach can detect the spoilage almost 24 hours before it started appearing or visible to a naked eye with 98.13% accuracy on test data. Furthermore, the trained model has been validated through external dataset and detected the spoilage almost a day before it started appearing visually. Food spoilage ; Hyperspectral imaging ; Principal component analysis ; Meat spoilage ; Shelf life ; Computer science ; Artificial intelligence ; Sensor fusion ; Pattern recognition (psychology) ; Computer vision ; Environmental science ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Karl A.T. Makepeace | Yassene Mohammed | Elena L. Rudashevskaya | Evgeniy V. Petrotchenko | F.‐Nora Vögtle | Chris Meisinger | Albert Sickmann | Christoph H. Borchers
Source: Molecular & Cellular Proteomics (article, 2020-02-12)
Field: Chemistry — Spectroscopy

Improving Identification of In-organello Protein-Protein Interactions Using an Affinity-enrichable, Isotopically Coded, and Mass Spectrometry-cleavable Chemical Crosslinker An experimental and computational approach for identification of protein-protein interactions by <i>ex vivo</i> chemical crosslinking and mass spectrometry (CLMS) has been developed that takes advantage of the specific characteristics of cyanurbiotindipropionylsuccinimide (CBDPS), an affinity-tagged isotopically coded mass spectrometry (MS)-cleavable crosslinking reagent. Utilizing this reagent in combination with a crosslinker-specific data-dependent acquisition strategy based on MS2 scans, and a software pipeline designed for integrating crosslinker-specific mass spectral information led to demonstrated improvements in the application of the CLMS technique, in terms of the detection, acquisition, and identification of crosslinker-modified peptides. This approach was evaluated on intact yeast mitochondria, and the results showed that hundreds of unique protein-protein interactions could be identified on an organelle proteome-wide scale. Both known and previously unknown protein-protein interactions were identified. These interactions were assessed based on their known sub-compartmental localizations. Additionally, the identified crosslinking distance constraints are in good agreement with existing structural models of protein complexes involved in the mitochondrial electron transport chain. Mass spectrometry ; Chemistry ; Identification (biology) ; Chromatography ; Tandem affinity purification ; Biochemistry ; Affinity chromatography ; Biology ; Enzyme Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Wei Li | Koroush Shirvan
Source: Ceramics International (article, 2020-08-27)
Field: Materials Science — Materials Chemistry

Multiphysics phase-field modeling of quasi-static cracking in urania ceramic nuclear fuel Materials science ; Multiphysics ; Creep ; Ceramic ; Nuclear engineering ; Nuclear fuel ; Nuclear transmutation ; Cladding (metalworking) ; Light-water reactor ; Nuclear fission product ; Composite material ; Fission products ; Neutron ; Thermodynamics ; Nuclear physics ; Finite element method Nuclear Materials and Properties ; Numerical methods in engineering ; Fusion materials and technologies
Authors: Vladimir G. Chigrinov | Jiatong Sun | Xiaoqian Wang
Source: Crystals (article, 2020-04-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photoaligning and Photopatterning: New LC Technology We demonstrate a physical model of photoalignment and photopatterning based on rotational diffusion in solid azo-dye nanolayers. We also highlight the new applications of photoalignment and photopatterning in display and photonics such as: (i) liquid crystal (LC) E-paper devices, including optically rewritable LC E-paper on flexible substrates as 3D E-paper, as well as optically rewritable technology for photonics devices; (ii) photonics LC devices, such as LC Switches, polarization controllers and polarization rotators, variable optical attenuators, LC filled photonic crystal fiber, switchable diffraction grating; (iii) patterned micro-polarizer array using photo-alignment technology for image sensor; (iv) electrically tunable liquid crystal q-plates; (v) electrically switchable liquid crystal Fresnel lens; (vi) liquid crystal optical elements with integrated Pancharatnam-Berry phases. We are sure, that in the field of (LC), the main point is no longer display research, but new photonic applications of LC are emerging in telecommunication, fiber optical communication systems, sensors, switchable lenses, LC light converters and other LC photonics devices. Liquid crystal ; Materials science ; Polarizer ; Photonics ; Optoelectronics ; Optics ; Polarization (electrochemistry) ; Photonic crystal ; Birefringence ; Physics ; Chemistry Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Advanced Optical Imaging Technologies
Authors: William M. Waller | James W. Pomeroy | D. Field | Edmund J.W. Smith | Paul May | Martin Kuball
Source: Semiconductor Science and Technology (article, 2020-06-16)
Field: Materials Science — Materials Chemistry

Thermal boundary resistance of direct van der Waals bonded GaN-on-diamond Abstract Carbide forming interlayers, such as amorphous silicon nitride, are typically used for GaN-on-diamond heterogenous integration. This interlayer has a low thermal conductivity, introducing an additional extrinsic interfacial thermal resistance. It may therefore be advantageous to omit this layer, directly bonding GaN-to-diamond (van der Waals bond). However, weakly bonded interfaces are known to increase the intrinsic thermal boundary resistance. An adapted acoustic mismatch model has been implemented to assess which bonding approach is the most optimal for low thermal resistance GaN-on-diamond. A high thermal boundary resistance of 200 m 2 K GW −1 is predicted for weakly bonded GaN-to-diamond interfaces, which is close to the measured value of 220 ± 70 m 2 K GW −1 , and ∼7× higher than values measured when a 10’s nm-thick SiN interlayer is included. Covalently bonded interfaces are therefore critical for achieving low thermal resistance GaN-on-diamond. Diamond ; Interfacial thermal resistance ; van der Waals force ; Thermal conductivity ; Materials science ; Thermal resistance ; Thermal ; Silicon carbide ; Silicon nitride ; Amorphous solid ; Nitride ; Thermal conduction ; Composite material ; Condensed matter physics ; Layer (electronics) ; Chemistry ; Thermodynamics ; Crystallography ; Molecule Thermal properties of materials ; Silicon Carbide Semiconductor Technologies ; Metal and Thin Film Mechanics
Authors: О. В. Андреева | B. F. Garifullin | Владимир В. Зарубаев | Alexander V. Slita | Iana L. Yesaulkova | Liliya F. Saifina | M. M. Shulaeva | Maya G. Belenok | Vyacheslav E. Semenov | В. Е. Катаев
Source: Molecular Diversity (article, 2020-09-15)
Field: Chemistry — Organic Chemistry

Synthesis of 1,2,3-triazolyl nucleoside analogues and their antiviral activity Moiety ; Chemistry ; Linker ; Cycloaddition ; Stereochemistry ; Alkyne ; Thymine ; Nucleoside ; Triazole ; Pyrimidine ; Click chemistry ; Substituent ; Uracil ; Combinatorial chemistry ; DNA ; Organic chemistry ; Biochemistry ; Catalysis Click Chemistry and Applications ; Viral Infections and Outbreaks Research ; Bacteriophages and microbial interactions
Authors: Haiyan Mao | Jing Tang | Jun Xu | Yucan Peng | Jun Chen | Bing Wu | Yuanwen Jiang | Kai-Peng Hou | Shuo Chen | Jiangyan Wang | Hye Ryoung Lee | David M. Halat | Bing Zhang | Wei Chen | Ariel Plantz | Zhiyi Lu | Yi Cui | Jeffrey A. Reimer
Source: Matter (article, 2020-10-23)
Field: Materials Science — Materials Chemistry

Revealing Molecular Mechanisms in Hierarchical Nanoporous Carbon via Nuclear Magnetic Resonance Adsorption ; Nanoporous ; Chemical shift ; Chemistry ; Mesoporous material ; Diffusion ; Carbon fibers ; Chemical engineering ; Chemical physics ; Materials science ; Physical chemistry ; Organic chemistry ; Thermodynamics ; Catalysis Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Angela Maria Stortini | M. Antonietta Baldo | Giulia Moro | Federico Polo | Ligia Maria Moretto
Source: Sensors (review, 2020-11-28)
Field: Chemistry — Electrochemistry

Bio- and Biomimetic Receptors for Electrochemical Sensing of Heavy Metal Ions Heavy metals ions (HMI), if not properly handled, used and disposed, are a hazard for the ecosystem and pose serious risks for human health. They are counted among the most common environmental pollutants, mainly originating from anthropogenic sources, such as agricultural, industrial and/or domestic effluents, atmospheric emissions, etc. To face this issue, it is necessary not only to determine the origin, distribution and the concentration of HMI but also to rapidly (possibly in real-time) monitor their concentration levels in situ. Therefore, portable, low-cost and high performing analytical tools are urgently needed. Even though in the last decades many analytical tools and methodologies have been designed to this aim, there are still several open challenges. Compared with the traditional analytical techniques, such as atomic absorption/emission spectroscopy, inductively coupled plasma mass spectrometry and/or high-performance liquid chromatography coupled with electrochemical or UV-VIS detectors, bio- and biomimetic electrochemical sensors provide high sensitivity, selectivity and rapid responses within portable and user-friendly devices. In this review, the advances in HMI sensing in the last five years (2016-2020) are addressed. Key examples of bio and biomimetic electrochemical, impedimetric and electrochemiluminescence-based sensors for Hg<sup>2+</sup>, Cu<sup>2+</sup>, Pb<sup>2+</sup>, Cd<sup>2+</sup>, Cr<sup>6+</sup>, Zn<sup>2+</sup> and Tl<sup>+</sup> are described and discussed. Health hazard ; Environmental chemistry ; Environmental science ; Metal ions in aqueous solution ; Nanotechnology ; Human health ; Environmentally friendly ; Pollutant ; Electrochemistry ; Materials science ; Chemistry ; Metal ; Electrode Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Analytical Chemistry and Sensors
Authors: Qiong Huang | Wei Wu | Kelong Ai | Jianhua Liu
Source: Frontiers in Chemistry (review, 2020-11-13)
Field: Chemistry — Organic Chemistry

Highly Sensitive Polydiacetylene Ensembles for Biosensing and Bioimaging Polydiacetylenes are prepared from amphiphilic diacetylenes first through self-assembly and then polymerization. Different from common supramolecular assemblies, polydiacetylenes have stable structure and very special optical properties such as absorption, fluorescence, and Raman. The hydrophilic head of PDAs is easy to be chemically modified with functional groups for detection and imaging applications. PDAs will undergo a specific color change from blue to red, fluorescence enhancement and Raman spectrum changes in the presence of receptor ligands. These properties allow PDA-based sensors to have high sensitivity and specificity during analysis. Therefore, the PDAs have been widely used for detection of viruses, bacteria, proteins, antibiotics, hormones, sialic acid, metal ions and as probes for bioimaging in recent years. In this review, the preparation, polymerization, and detection mechanisms of PDAs are discussed, and some representative research advances in the field of bio-detection and bioimaging are highlighted. Polydiacetylenes ; Polymerization ; Diacetylene ; Fluorescence ; Biosensor ; Nanotechnology ; Amphiphile ; Supramolecular chemistry ; Chemistry ; Raman spectroscopy ; Combinatorial chemistry ; Methacrylamide ; Materials science ; Polymer ; Molecule ; Organic chemistry ; Monomer ; Copolymer Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities ; Supramolecular Self-Assembly in Materials
Authors: Tanisha Sachdeva | Shalu Gupta | Marilyn Daisy Milton
Source: Current Organic Chemistry (article, 2020-07-30)
Field: Materials Science — Materials Chemistry

Smart Organic Materials with Acidochromic Properties Smart materials displaying changes in color and optical properties in response to acid stimuli are known as acidochromic materials. The recent progress and emerging trends in the field of smart organic materials with acidochromic properties, reported in the last seven years, are presented herein. The molecular design of acidochromic organic materials, the origin of the chromic and fluorochromic response to acid stimuli, and related mechanisms are also discussed. Materials and systems covered in the review are divided according to the presence of basic moiety undergoing reversible protonation/ deprotonation, such as pyridine, quinoline, quinoxaline, azole, amine derivatives, etc., in the molecules. Many donor-acceptor molecules displaying acidochromic behavior are cited. Alterations in visual color change and optical properties supporting acidochromism are discussed for each example. Mechanistic studies based on the theoretical calculations, single crystal X-ray diffraction analysis, and powder pattern diffraction analysis are also discussed here. The application of these acidochromic molecules as acid-base switches, sensor films, self-erasable and rewritable media, data security inks, data encryption, molecular logic gates, etc., are also reported. Thus, this review article aims at giving an insight into the design, characterization, mechanism, and applications of organic acidochromic materials, which will guide the researchers in designing and fine-tuning new acidochromic materials for desired applications. Chemistry ; Moiety ; Smart material ; Protonation ; Nanotechnology ; Molecule ; Quinoline ; Deprotonation ; Organic chemistry ; Materials science Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications
Authors: Xiaodan Ding | Daniel K. Unruh | Ryan H. Groeneman | Kristin M. Hutchins
Source: Chemical Science (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Controlling thermal expansion within mixed cocrystals by tuning molecular motion capability Controlling thermal expansion (TE) behaviors of organic materials is challenging because several mechanisms can govern TE, such as noncovalent interaction strength and structural motions. Here, we report the first demonstration of tuning TE within organic solids by using a mixed cocrystal approach. The mixed cocrystals contain three unique molecules, two of which are present in variable ratios. These two molecules either lack or exhibit the ability to undergo molecular motion in the solid state. Incorporation of higher ratios of motion-capable molecules results in larger, positive TE along the motion direction. Addition of a motion-incapable molecule affords solids that undergo less TE. Fine-tuned TE behavior was attained by systematically controlling the ratio of motion-capable and -incapable molecules in each solid. Thermal expansion ; Negative thermal expansion ; Thermal motion ; Thermal ; Motion (physics) ; Organic molecules ; Molecule ; Materials science ; Chemical physics ; Nanotechnology ; Chemistry ; Physics ; Classical mechanics ; Thermodynamics ; Composite material ; Organic chemistry Thermal Expansion and Ionic Conductivity ; High-pressure geophysics and materials ; Advanced Battery Materials and Technologies