jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fernanda Cosme | Alice Vilela
Source: Applied Sciences (article, 2021-12-02)
Field: Materials Science — Biomaterials

Chitin and Chitosan in the Alcoholic and Non-Alcoholic Beverage Industry: An Overview The natural biopolymer chitin and its deacetylated derivative chitosan are abundant in nature. They are obtained from different sources, including the crustacean shells and the cell wall of fungi. Chitin and chitosan have various applications in the beverage industry, such as a flocculent to improve the clarification process, for the reduction of metals and contaminates, and to extend shelf-life. They are also used as material for the immobilization of microorganisms and enzymes, which allows the development of bioprocesses that preserve the quality of alcoholic and non-alcoholic beverages. Therefore, the main purpose of this overview is to consolidate some of the current practical applications of chitin and chitosan in the alcoholic and non-alcoholic beverage industry and to reveal new perspectives. Chitin ; Chitosan ; Biopolymer ; Chemistry ; Food science ; Pulp and paper industry ; Business ; Biochemical engineering ; Polymer science ; Organic chemistry ; Engineering Nanocomposite Films for Food Packaging ; Polysaccharides Composition and Applications
Authors: Vladislav A. Blatov | Chang-Hao Yang | Ding-Yi Tang | Qingfeng Zeng | Andrey A. Golov | Artem A. Kabanov
Source: npj Computational Materials (article, 2021-01-27)
Field: Materials Science — Materials Chemistry

High-throughput systematic topological generation of low-energy carbon allotropes Abstract The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a countable number of the regions corresponding to topologically different crystalline phases. We have used this model to successfully generate carbon allotropes starting from a very restricted set of initial structures; the generation procedure has required only three steps to scan the configuration space around the parents. As a result, we have obtained all known carbon structures within the specified set of restrictions and discovered 224 allotropes with lattice energy ranging in 0.16–1.76 eV atom −1 above diamond including a phase, which is denser and probably harder than diamond. We have shown that this phase has a quite different topological structure compared to the hard allotropes from the diamond polytypic series. We have applied the tiling approach to explore the topology of the generated phases in more detail and found that many phases possessing high hardness are built from the tiles confined by six-membered rings. We have computed the mechanical properties for the generated allotropes and found simple dependences between their density, bulk, and shear moduli. Materials science ; Diamond ; Topology (electrical circuits) ; Lattice (music) ; Diamond cubic ; Carbon fibers ; Phase (matter) ; Chemical physics ; Nanotechnology ; Physics ; Composite material ; Quantum mechanics ; Mathematics Diamond and Carbon-based Materials Research ; Machine Learning in Materials Science ; High-pressure geophysics and materials
Authors: Brendan Hall | Connor J. Taylor | Ricardo Labes | Alexander Massey | Robert Menzel | Richard A. Bourne | Thomas W. Chamberlain
Source: Chemical Communications (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Autonomous optimisation of a nanoparticle catalysed reduction reaction in continuous flow An automated continuous flow reactor system equipped with inline analysis, was developed and applied in the self-optimisation of a nanoparticle catalysed reaction. The system was used to optimise the experimental conditions of a gold nanoparticle catalysed 4-nitrophenol reduction reaction, towards maximum conversion in under 2.5 hours. The data obtained from this optimisation was then used to generate a kinetic model, allowing us to predict the outcome of the reaction under different conditions. By combining continuous flow nanoparticle synthesis with this approach, the development timeline for these emerging catalysts could be significantly accelerated. Reduction (mathematics) ; Nanoparticle ; Continuous flow ; Colloidal gold ; Flow chemistry ; Flow (mathematics) ; Reaction conditions ; Chemistry ; Catalysis ; Chemical engineering ; Materials science ; Nanotechnology ; Computer science ; Combinatorial chemistry ; Biochemical engineering ; Organic chemistry ; Mechanics ; Mathematics ; Engineering ; Physics Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Aaron Shugar | B Lee Drake | Greg Kelley
Source: Scientific Reports (article, 2021-09-02)
Field: Chemistry — Organic Chemistry

Rapid identification of wood species using XRF and neural network machine learning An innovative approach for the rapid identification of wood species is presented. By combining X-ray fluorescence spectrometry with convolutional neural network machine learning, 48 different wood specimens were clearly differentiated and identified with a 99% accuracy. Wood species identification is imperative to assess illegally logged and transported lumber. Alternative options for identification can be time consuming and require some level of sampling. This non-invasive technique offers a viable, cost-effective alternative to rapidly and accurately identify timber in efforts to support environmental protection laws and regulations. Identification (biology) ; Convolutional neural network ; Species identification ; Artificial neural network ; Computer science ; Machine learning ; Artificial intelligence ; Biochemical engineering ; Engineering ; Ecology ; Biology Wood and Agarwood Research ; Cultural Heritage Materials Analysis ; Image Processing and 3D Reconstruction
Authors: Jin-Xing Shi | Xiao-Wen Lei | Toshiaki Natsuki
Source: Sensors (review, 2021-03-09)
Field: Materials Science — Materials Chemistry

Review on Carbon Nanomaterials-Based Nano-Mass and Nano-Force Sensors by Theoretical Analysis of Vibration Behavior Carbon nanomaterials, such as carbon nanotubes (CNTs), graphene sheets (GSs), and carbyne, are an important new class of technological materials, and have been proposed as nano-mechanical sensors because of their extremely superior mechanical, thermal, and electrical performance. The present work reviews the recent studies of carbon nanomaterials-based nano-force and nano-mass sensors using mechanical analysis of vibration behavior. The mechanism of the two kinds of frequency-based nano sensors is firstly introduced with mathematical models and expressions. Afterward, the modeling perspective of carbon nanomaterials using continuum mechanical approaches as well as the determination of their material properties matching with their continuum models are concluded. Moreover, we summarize the representative works of CNTs/GSs/carbyne-based nano-mass and nano-force sensors and overview the technology for future challenges. It is hoped that the present review can provide an insight into the application of carbon nanomaterials-based nano-mechanical sensors. Showing remarkable results, carbon nanomaterials-based nano-mass and nano-force sensors perform with a much higher sensitivity than using other traditional materials as resonators, such as silicon and ZnO. Thus, more intensive investigations of carbon nanomaterials-based nano sensors are preferred and expected. Nanomaterials ; Nanotechnology ; Carbon nanotube ; Nano- ; Materials science ; Carbyne ; Graphene ; Carbon fibers ; Microelectromechanical systems ; Composite material ; Chemistry ; Composite number Carbon Nanotubes in Composites ; Mechanical and Optical Resonators ; Force Microscopy Techniques and Applications
Authors: Minhuan Li | Zhengyuan Yue | Yanshuang Chen | Hua Tong | Hajime Tanaka | Peng Tan
Source: Nature Communications (article, 2021-06-30)
Field: Materials Science — Materials Chemistry

Revealing thermally-activated nucleation pathways of diffusionless solid-to-solid transition Solid-to-solid transitions usually occur via athermal nucleation pathways on pre-existing defects due to immense strain energy. However, the extent to which athermal nucleation persists under low strain energy comparable to the interface energy, and whether thermally-activated nucleation is still possible are mostly unknown. To address these questions, the microscopic observation of the transformation dynamics is a prerequisite. Using a charged colloidal system that allows the triggering of an fcc-to-bcc transition while enabling in-situ single-particle-level observation, we experimentally find both athermal and thermally-activated pathways controlled by the softness of the parent crystal. In particular, we reveal three new transition pathways: ingrain homogeneous nucleation driven by spontaneous dislocation generation, heterogeneous nucleation assisted by premelting grain boundaries, and wall-assisted growth. Our findings reveal the physical principles behind the system-dependent pathway selection and shed light on the control of solid-to-solid transitions through the parent phase's softness and defect landscape. Nucleation ; Premelting ; Chemical physics ; Materials science ; Phase transition ; Crystal (programming language) ; Dislocation ; Crystallography ; Nanotechnology ; Thermodynamics ; Chemistry ; Physics ; Melting point Material Dynamics and Properties ; Force Microscopy Techniques and Applications ; nanoparticles nucleation surface interactions
Authors: William P. Feeney | Korina Menking‐Hoggatt | Courtney Vander Pyl | Colby E. Ott | Suzanne Bell | Luis Arroyo | Tatiana Trejos
Source: Analytical Methods (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Detection of organic and inorganic gunshot residues from hands using complexing agents and LC-MS/MS Gunshot residue (GSR) refers to a conglomerate consisting of both organic molecules (OGSR) and inorganic species (IGSR). Historically, forensic examiners have focused only on identifying the IGSR particles by their morphology and elemental composition. Nonetheless, modern ammunition formulations and challenges with the GSR transference (such as secondary and tertiary transfer) have driven research efforts for more comprehensive examinations, requiring alternative analytical techniques. This study proposes the use of LC-MS/MS for chromatographic separation and dual detection of inorganic and organic residues. The detection of both target species in the same sample increases the confidence that chemical profiles came from a gun's discharge instead of non-firearm-related sources. This strategy implements supramolecular molecules that complex with the IGSR species, allowing them to elute from the column towards the mass spectrometer while retaining isotopic ratios for quick and unambiguous identification. The macrocycle (18-crown-6-ether) complexes with lead and barium, while antimony complexes with a chelating agent (tartaric acid). The total analysis time for OGSR and IGSR in one sample is under 20 minutes. This manuscript expands from a previous proof-of-concept publication by improving figures of merit, increasing the target analytes, testing the method's feasibility through a more extensive set of authentic specimens collected from the hands of both shooters and non-shooters, and comparing performance with other analytical techniques such as ICP-MS, electrochemical methods and LIBS. The linear dynamic ranges (LDR) spread across the low ppb range for OGSR (0.3-200 ppb) and low ppm range (0.1-6.0 ppm) for IGSR. The method's accuracy increased overall when both organic and inorganic profiles were combined. Chemistry ; Tartaric acid ; Crown ether ; Elution ; Mass spectrometry ; Chromatography ; Citric acid ; Organic chemistry ; Ion Mass Spectrometry Techniques and Applications ; Forensic and Genetic Research ; Forensic Fingerprint Detection Methods
Authors: Miriam Pérez-Cova | Joaquim Jaumot | Romá Tauler
Source: TrAC Trends in Analytical Chemistry (article, 2021-01-28)
Field: Chemistry — Spectroscopy

Untangling comprehensive two-dimensional liquid chromatography data sets using regions of interest and multivariate curve resolution approaches Chemometrics ; Multivariate statistics ; Resolution (logic) ; Complement (music) ; Computer science ; Chromatography ; Perspective (graphical) ; Data mining ; Artificial intelligence ; Chemistry ; Machine learning Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies
Authors: Geonseok Lee | Kichun Lee
Source: BioData Mining (article, 2021-01-22)
Field: Chemistry — Analytical Chemistry

Feature selection using distributions of orthogonal PLS regression vectors in spectral data Feature selection, which is important for successful analysis of chemometric data, aims to produce parsimonious and predictive models. Partial least squares (PLS) regression is one of the main methods in chemometrics for analyzing multivariate data with input X and response Y by modeling the covariance structure in the X and Y spaces. Recently, orthogonal projections to latent structures (OPLS) has been widely used in processing multivariate data because OPLS improves the interpretability of PLS models by removing systematic variation in the X space not correlated to Y. The purpose of this paper is to present a feature selection method of multivariate data through orthogonal PLS regression (OPLSR), which combines orthogonal signal correction with PLS. The presented method generates empirical distributions of features effects upon Y in OPLSR vectors via permutation tests and examines the significance of the effects of the input features on Y. We show the performance of the proposed method using a simulation study in which a three-layer network structure exists in compared with the false discovery rate method. To demonstrate this method, we apply it to both real-life NIR spectra data and mass spectrometry data. Partial least squares regression ; Interpretability ; Feature selection ; Multivariate statistics ; Chemometrics ; Computer science ; Pattern recognition (psychology) ; Feature (linguistics) ; Dimensionality reduction ; Artificial intelligence ; Covariance ; Data mining ; Mathematics ; Statistics ; Machine learning Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Rosa M. Alonso‐Salces | Luis Á. Berrueta | Beatriz Quintanilla‐Casas | Stefania Vichi | Alba Tres | María Isabel Collado | Carlos Asensio-Regalado | Gabriela E. Viacava | Aimará Ayelen Poliero | Enrico Valli | Alessandra Bendini | Tullia Gallina Toschi | José M. Martínez‐Rivas | Wenceslao Moreda | Blanca Gallo
Source: Food Chemistry (article, 2021-07-14)
Field: Chemistry — Analytical Chemistry

Stepwise strategy based on 1H-NMR fingerprinting in combination with chemometrics to determine the content of vegetable oils in olive oil mixtures Chemometrics ; Partial least squares regression ; Sunflower oil ; Olive oil ; Vegetable oil ; Sunflower ; Food science ; Mathematics ; Multivariate statistics ; Chemistry ; Linear discriminant analysis ; Oleic acid ; Chromatography ; Statistics Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Thomas Evans | Andrew Siegel | Erik W. Draeger | Jack Deslippe | Marianne Francois | Timothy C. Germann | William E. Hart | Daniel Martín
Source: The International Journal of High Performance Computing Applications (article, 2021-06-25)
Field: Materials Science — Materials Chemistry

A survey of software implementations used by application codes in the Exascale Computing Project The US Department of Energy Office of Science and the National Nuclear Security Administration initiated the Exascale Computing Project (ECP) in 2016 to prepare mission-relevant applications and scientific software for the delivery of the exascale computers starting in 2023. The ECP currently supports 24 efforts directed at specific applications and six supporting co-design projects. These 24 application projects contain 62 application codes that are implemented in three high-level languages—C, C++, and Fortran—and use 22 combinations of graphical processing unit programming models. The most common implementation language is C++, which is used in 53 different application codes. The most common programming models across ECP applications are CUDA and Kokkos, which are employed in 15 and 14 applications, respectively. This article provides a survey of the programming languages and models used in the ECP applications codebase that will be used to achieve performance on the future exascale hardware platforms. Exascale computing ; Computer science ; Codebase ; Implementation ; Fortran ; Software ; Software engineering ; Programming paradigm ; CUDA ; Programming language ; Supercomputer ; Operating system Graphite, nuclear technology, radiation studies ; Radiation Effects in Electronics ; Radiation Detection and Scintillator Technologies
Authors: Shihab Ezzuldin M. Saber | Siti Nurul Ain Md. Jamil | Luqman Chuah Abdullah | Thomas Shean Yaw Choong | Teo Ming Ting
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Insights into the<i>p</i>-nitrophenol adsorption by amidoxime-modified poly(acrylonitrile-<i>co</i>-acrylic acid): characterization, kinetics, isotherm, thermodynamic, regeneration and mechanism study This study performs an appraisal of the adsorptive capacity of amidoxime-modified poly(acrylonitrile-<i>co</i>-acrylic acid) or abbreviated as (AO-modified poly(AN-<i>co</i>-AA)) for the <i>p</i>-nitrophenol (PNP) adsorption, from aquatic environments <i>via</i> batch system. The AO-modified poly(AN-<i>co</i>-AA) polymer was developed with redox polymerization, and then altered by using hydroxylamine hydrochloride (HH). Tools used to describe the physicochemical and morphological characteristics of the AO-modified poly(AN-<i>co</i>-AA) were Fourier transform infrared (FTIR) spectroscopy, CHN elemental analysis, X-ray diffraction analysis (XRD) and scanning electron microscopy (SEM). The adsorption kinetics were examined by pseudo-first order, pseudo-second order, Elovich and intraparticle diffusion kinetic models. Meanwhile, the isotherms were investigated by Langmuir, Freundlich, Temkin and Redlich-Peterson models. It was found that the adsorption was best fitted with pseudo-second order, and agreed with both Langmuir and Freundlich isotherm models. It was described best with the Freundlich isotherm due to highest <i>R</i> <sup>2</sup> (0.999). The maximum adsorption capacity was 143.06 mg g<sup>-1</sup> at 298 K, and thermodynamic functions showed that the adsorption process was exothermic. Also, following five regeneration cycles, the adsorbent recorded 71.7% regeneration efficiency. The finding in this study indicates that the AO-modified poly(AN-<i>co</i>-AA) is an effective adsorbent to remove PNP from an aqueous solution. Acrylonitrile ; Kinetics ; Adsorption ; Acrylic acid ; Characterization (materials science) ; Polymer chemistry ; Chemistry ; Chemical engineering ; Nitrophenol ; Physical chemistry ; Nuclear chemistry ; Materials science ; Organic chemistry ; Copolymer ; Polymer ; Catalysis ; Nanotechnology ; Physics ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene research and applications
Authors: Vladimir G. Chigrinov | Aleksey Kudreyko | Qi Guo
Source: Crystals (article, 2021-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Patterned Photoalignment in Thin Films: Physics and Applications Photoalignment of liquid crystals by using azo dye molecules is a commonly proposed alternative to traditional rubbing alignment methods. Photoalignment mechanism can be well described in terms of rotational diffusion of azo dye molecules exposed by ultraviolet polarized light. A specific feature of the irradiated light is the intensity dependent change of azimuthal anchoring of liquid crystals. While there are various mechanisms of azo dye photoalignment, photo-reorientation occurs when dye molecules orient themselves perpendicular to the polarization of incident light. In this review, we describe both recent achievements in applications of photoaligned liquid crystal cells and its simulation. A variety of display and photonic devices with azo dye aligned nematic and ferroelectric liquid crystals are presented: q-plates, optically rewritable flexible e-paper (monochromatic and color), and Dammann gratings. Some theoretical aspects of the alignment process and display simulation are also considered. Rubbing ; Liquid crystal ; Materials science ; Monochromatic color ; Optoelectronics ; Optics ; Polarization (electrochemistry) ; Photochromism ; Ultraviolet ; Ferroelectricity ; Azobenzene ; Molecule ; Ultraviolet light ; Structural coloration ; Photonic crystal ; Dielectric ; Nanotechnology ; Polymer ; Chemistry ; Physics ; Composite material Liquid Crystal Research Advancements ; Orbital Angular Momentum in Optics ; Advanced Optical Imaging Technologies
Authors: Demiana H. Hanna | Gamal R. Saad
Source: PLoS ONE (article, 2021-10-01)
Field: Materials Science — Materials Chemistry

Induction of mitochondria mediated apoptosis in human ovarian cancer cells by folic acid coated tin oxide nanoparticles Overall, the results suggested that an increase in cellular FA-SnO2 NPs internalization resulted in a significant induced cytotoxicity in SKOV3 cancer cells in dose-dependent mode through ROS-mediated cell apoptosis that may have occurred through mitochondrial pathway. Additionally, the results confirmed the safety of utilization FA-SnO2 NPs against living systems. So, FA-SnO2 NPs with a specific targeting moiety may be a promising therapeutic candidate for human ovarian cancer. Apoptosis ; Reactive oxygen species ; Comet assay ; Flow cytometry ; Cancer cell ; Chemistry ; Molecular biology ; Cytotoxicity ; Tin oxide ; MTT assay ; Cytotoxic T cell ; Biophysics ; Biochemistry ; In vitro ; DNA damage ; Biology ; Medicine ; Cancer ; Oxide ; Internal medicine Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery
Authors: Gabriella Kervefors | Leonard Kersting | Berit Olofsson
Source: Chemistry - A European Journal (article, 2021-01-22)
Field: Chemistry — Organic Chemistry

Transition Metal‐Free <i>N‐</i>Arylation of Amino Acid Esters with Diaryliodonium Salts A transition metal-free approach for the N-arylation of amino acid derivatives has been developed. Key to this method is the use of unsymmetric diaryliodonium salts with anisyl ligands, which proved important to obtain high chemoselectivity and yields. The scope includes the transfer of both electron deficient, electron rich and sterically hindered aryl groups with a variety of different functional groups. Furthermore, a cyclic diaryliodonium salt was successfully employed in the arylation. The N-arylated products were obtained with retained enantiomeric excess. Chemoselectivity ; Chemistry ; Steric effects ; Aryl ; Salt (chemistry) ; Transition metal ; Enantiomer ; Combinatorial chemistry ; Scope (computer science) ; Organic chemistry ; Catalysis ; Alkyl Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions