jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liting Zhai | Amber C. Bonds | Clyde A. Smith | Hannah Oo | Jonathan Chiu‐Chun Chou | Paula V. Welander | Laura M. K. Dassama
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-05-16)
Field: Chemistry — Organic Chemistry

Novel sterol binding domains in bacteria Abstract Sterol lipids are widely present in eukaryotes and play essential roles in signaling and modulating membrane fluidity. Although rare, some bacteria also produce sterols, but their function in bacteria is not known. Moreover, many more species, including pathogens and commensal microbes, acquire or modify sterols from eukaryotic hosts through poorly understood molecular mechanisms. The aerobic methanotroph Methylococcus capsulatus was the first bacterium shown to synthesize sterols, producing a mixture of C-4 methylated sterols that are distinct from those observed in eukaryotes. C-4 methylated sterols are synthesized in the cytosol and localized to the outer membrane, suggesting that a bacterial sterol transport machinery exists. Until now, the identity of such machinery remained a mystery. In this study, we identified three novel proteins that may be the first examples of transporters for bacterial sterol lipids. The proteins, which all belong to well-studied families of bacterial metabolite transporters, are predicted to reside in the inner membrane, periplasm, and outer membrane of M. capsulatus, and may work as a conduit to move modified sterols to the outer membrane. Quantitative analysis of ligand binding revealed their remarkable specificity for 4-methylsterols, and crystallographic structures coupled with docking and molecular dynamics simulations revealed the structural bases for substrate binding by two of the putative transporters. Their striking structural divergence from eukaryotic sterol transporters signals that they form a distinct sterol transport system within the bacterial domain. Finally, bioinformatics revealed the widespread presence of similar transporters in bacterial genomes, including in some pathogens that use host sterol lipids to construct their cell envelopes. The unique folds of these bacterial sterol binding proteins should now guide the discovery of other proteins that handle this essential metabolite. Sterol ; Periplasmic space ; Biology ; Biochemistry ; Bacterial outer membrane ; Bacteria ; ATP-binding cassette transporter ; Transporter ; Gene ; Cholesterol ; Escherichia coli ; Genetics Carbohydrate Chemistry and Synthesis ; Bacterial Genetics and Biotechnology ; Drug Transport and Resistance Mechanisms
Authors: Yanfang Meng
Source: Asian Journal of Complementary and Alternative Medicine (article, 2022-03-07)
Field: Materials Science — Polymers and Plastics

Tribotronic Planar Graphene Transistors for low-energy-consumption high/low frequent stimuli monitoring Graphene ; Low energy ; Planar ; Materials science ; Transistor ; Optoelectronics ; Consumption (sociology) ; Energy consumption ; Nanotechnology ; Computer science ; Electrical engineering ; Physics ; Engineering ; Art ; Voltage ; Aesthetics Conducting polymers and applications ; Neuroscience and Neural Engineering ; Advanced Sensor and Energy Harvesting Materials
Authors: Michèle Flore Yimga Fonkou | William Kengne | Richard Jules Priso | Louis Aimé Fono | Ndongo Din
Source: Research Square (preprint, 2022-11-23)
Field: Chemistry — Analytical Chemistry

On the identification of some species of the Cassieae tribe harvested in Cameroon using three Machine Learning technics Abstract Species from the Cassieae tribe are widely used as ornamental, medicinal and food plants despite their apparent similarities. In this paper, we study identification of these species by means of the description of their characteristics and by using three machine learning methods (Decision Tree, k-Nearest Neighbors and Support Vector Machine). For that, we collect, in the cities of Douala and Yaoundé in Cameroon, a set of 390 specimens (13 species and 30 per specie) and we describe each of them based on 24 variables (23 features variables and one target variable given the name of the specie). These algorithms are implemented on the obtained database by simple cross validation and 10-folds cross-validation, the performance of each of them was evaluated by means of four indicators : the error rate/accuracy of the model, the sensitivity, the specificity and the Area under the ROC curve (AUC). The minimum accuracy is 95.4% obtained with 10-folds cross-validation. These algorithms perform better on the balanced dataset than on the unbalanced dataset. Tribe ; Support vector machine ; Identification (biology) ; Decision tree ; Artificial intelligence ; Cross-validation ; Set (abstract data type) ; Variable (mathematics) ; Computer science ; Machine learning ; Sensitivity (control systems) ; Statistics ; Mathematics ; Pattern recognition (psychology) ; Geography ; Ecology ; Biology ; Engineering Spectroscopy and Chemometric Analyses ; Phytochemistry and Biological Activities ; Essential Oils and Antimicrobial Activity
Authors: Boris Chigarev
Source: Preprints.org (preprint, 2022-05-23)
Field: Chemistry — Analytical Chemistry

The Study of Promising Research Areas on the Petroleum Science Topic via Bibliometric Analysis of the 2018-2021 Publications in the Journal of Petroleum Science and Engineering This article identifies promising research areas on the PETROLEUM SCIENCE topic via bibliometric analysis of the 2018-2021 publications in the highly cited Journal of Petroleum Science and Engineering, which is included in the Journal Citation Reports Section: ENERGY &amp;amp; FUELS &amp;mdash; Q2 Quartile, ENGINEERING, PETROLEUM &amp;mdash; Q1 Quartile. Bibliometric metadata from Web of Science were used for 866 articles in 2018, 1,142 &amp;mdash; in 2019, 1,138 &amp;mdash; in 2020, and 1,832 in 2021. The clustering of articles was performed using the texts of the Title, Abstract, Keywords, and Keywords Plus fields. The demo version of the Lingo3G algorithm was used. For the two major clusters, the most promising research topics were determined by comparing the titles of the 350 most cited and 350 least cited articles for each year. The hypothesis that low-cited papers often have the same subject matter as high-cited papers of previous years is discussed. Citation ; Library science ; Web of science ; Petroleum ; Quartile ; Computer science ; Data science ; Chemistry ; Mathematics ; Statistics ; MEDLINE Petroleum Processing and Analysis ; Advanced Data Processing Techniques
Authors: Alex Pui‐Wai Lee | William P. Bricker | Joshua A. Rackers
Source:  (article, 2022-08-01)
Field: Materials Science — Materials Chemistry

Predicting accurate ab initio DNA electron densities with equivariant neural networks. r(x, y, z) coordinates electron density ( Ab initio ; Equivariant map ; Artificial neural network ; Electron ; Computer science ; Artificial intelligence ; Biological system ; Physics ; Mathematics ; Quantum mechanics ; Biology ; Pure mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: Ella Mahlamäki | Inge Schlapp‐Hackl | Marja Rissanen | Michael Hummel | Mikko Mäkelä
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Discriminating the Viscoelastic Properties of Cellulose Textile Fibers for Recycling Viscoelasticity ; Textile ; Cellulose ; Materials science ; Composite material ; Cellulose fiber ; Polymer science ; Pulp and paper industry ; Fiber ; Chemical engineering ; Engineering Textile materials and evaluations ; Material Properties and Processing
Authors: Monika Michaelis | Lorenzo Cupellini | Carl Mensch | Carole C. Perry | Massimo Delle Piane | Lucio Colombi Ciacchi
Source: ChemRxiv (preprint, 2022-08-09)
Field: Chemistry — Spectroscopy

Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints The most advanced structure prediction methods are powerless in exploring the conformational ensemble of disordered peptides and proteins and for this reason the "protein folding problem" remains unsolved. We present a novel methodology that enables the accurate prediction of spectroscopic fingerprints (Circular Dichroism, Infrared, Raman, and Raman Optical Activity), and by this allows for "tidying up" the conformational ensembles of disordered peptides and disordered regions in proteins. This concept is elaborated for and applied to a dodecapeptide, whose spectroscopic fingerprint is measured and theoretically predicted by means of enhanced-sampling Molecular Dynamics coupled with Quantum Mechanical calculations. Following this approach, we demonstrate that peptides lacking a clear propensity for ordered secondary-structure motifs are not randomly, but only conditionally disordered. This means that their conformational landscape, or phase-space, can be well represented by a basis-set of conformers including about 10 to 100 structures. The implications of this finding have profound consequences both for the interpretation of experimental electronic and vibrational spectral features of peptides in solution and for the theoretical prediction of these features using accurate and computationally expensive techniques. The here-derived methods and conclusions are expected to fundamentally impact the rationalization of so-far elusive structure-spectra relationships for disordered peptides and proteins, towards improved and versatile structure prediction methods. Conformational ensembles ; Conformational isomerism ; Chemistry ; Raman spectroscopy ; Folding (DSP implementation) ; Molecular dynamics ; Computational chemistry ; Physics ; Molecule ; Quantum mechanics Molecular spectroscopy and chirality ; Photoreceptor and optogenetics research ; Protein Structure and Dynamics
Authors: D. Vollhardt
Source: arXiv (Cornell University) (preprint, 2022-10-12)
Field: Chemistry — Physical and Theoretical Chemistry

Why Calculate in Infinite Dimensions? A pedagogical introduction to solving classical and quantum many-body models in infinite spatial dimensions is given. The solution of the Hubbard model obtained in this limit is discussed in detail. It corresponds to a dynamical mean-field theory, which allows to compute the properties of correlated electrons in models and materials. Limit (mathematics) ; Statistical physics ; Hubbard model ; Dynamical mean field theory ; Electron ; Physics ; Quantum ; Field (mathematics) ; Theoretical physics ; Mathematics ; Classical mechanics ; Quantum mechanics ; Mathematical analysis ; Pure mathematics Advanced Physical and Chemical Molecular Interactions ; Advanced Chemical Physics Studies ; Surface and Thin Film Phenomena
Authors: Silvia Vignolini
Source:  (article, 2022-01-01)
Field: Materials Science — Biomaterials

Invited Keynote: Bio-Inspired Material Unfortunately, Silvia is unable to be here in person today.But fortunately, we have Zoom now, so she will be joining us remotely to give her presentation.It is traditional to a have keynote presented by a person from a local university, who is not necessarily associated with the paper industry and it's intended to be kind of a thought-provoking start to the symposium and so with that I will hand it over to Silvia and thank you. Silvia VignoliniI would like to apologise as this is the first time that I am giving a remote talk in a conference that it is essentially, maximum of 3 kilometres far away from where I am now.As I am COVID positive I am sad not to join you in person and get to know you, but hopefully next time.I'm going to talk about biomimetics in the context of colouration.The activities of my group are mainly focused on understanding how biopolymers, such as polysaccharides, interact in nature and to mimic such architectures to produce optical appearance and colouration.Pigmentation is used from packaging materials to paints, to cosmetics to food.So pigments are everywhere around us and because they are such an important part of our communication, we do not even think about the possibility of having a world without colour.We have evolved as animals to communicate through colour. Computer science Silk-based biomaterials and applications ; Nanotechnology research and applications ; Consumer Packaging Perceptions and Trends
Authors: Aleksandr Gumenyuk | Irina Polyanskikh | А.F. GORDINA | Mariya Khodyreva | Filipp Shevchenko | Grigory Yakovlev
Source: NEWS OF HIGHER EDUCATIONAL INSTITUTIONS CONSTRUCTION (article, 2022-02-01)
Field: Materials Science — Materials Chemistry

INFLUENCE OF CARBON-CONTAINING MODIFIER ON STRUCTURE AND PROPERTIES OF FLUORANHYDRITE BINDER AE AE , Materials science ; Chemical engineering ; Carbon fibers ; Composite material ; Composite number ; Engineering Silicone and Siloxane Chemistry
Authors: Onur AVCI | Tunahan KARACA | Tuna Aydoğmuş | Bünyamin Çiçek
Source: DergiPark (Istanbul University) (article, 2022-08-22)
Field: Materials Science — Biomaterials

INVESTIGATION OF COATABLE OF AZ91 MAGNESIUM ALLOY IN PURE SI POWDER Bu çalışmada Mg alaşımlarının kullanım alanlarını desteklemek amacıyla yeni bir yöntem ile kaplama işlemi yapılmıştır. AZ91 Mg alaşımı ile hazırlanan numuneler saf Si tozu içerisinde farklı sıcaklıklarda bekletilmiştir. Mg-Si faz diyagramı esas alınarak sıcaklıklar 400°C, 450°C ve 500°C olarak belirlenmiştir. Numuneler belirlenen sıcaklıklarda 2, 4 ve 6 saat bekletilmiştir. Bu aşamada yüzeyde Mg-Si arasında yeni bir fazın oluşması sağlanmıştır. Yüzeyde oluşan kaplama SEM, EDX ve sertlik testleri ile incelenmiştir. Sonuç olarak AZ91 alaşımına uygulanan kaplama işlemi ile 500°C/6 saat şartlarında yaklaşık 20 µm bir kaplama tabakası oluşmuştur. EDX analizinde fazın ve geçiş bölgelerinin elementel durumları incelenmiştir. Sertlik testi Vickers türünde uygulanmıştır. AZ91 alaşımının kaplamasız numunesine göre sertlik yaklaşık %90 artış göstermiştir. Böylece Mg alaşımlarında yüzeyde fazların oluştuğu kaplama yöntemleri uygulanabilir sonucuna varılmıştır. Materials science ; Metallurgy ; Physics ; Chemistry ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chromatography Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Advanced Welding Techniques Analysis
Authors: Haotian Chen | Yanbo Zou | Shifeng Mao | M. S. S. Khan | K. Tőkési | Zejun Ding
Source: Research Square (preprint, 2022-07-13)
Field: Materials Science — Surfaces, Coatings and Films

Influence of Energy Loss Function to the Monte Carlo Simulated Electron Backscattering Coefficient Abstract We present an improved calculation of the electron backscattering coefficients (BSCs) for beryllium (Be), molybdenum (Mo) and tungsten (W) at electron energies of 0.1-100 keV based on an up-to-date Monte Carlo simulation method with different input of energy loss function (ELF) data. The electron inelastic cross-section is derived from the relativistic dielectric functional formalism, where the full Penn’s algorithm is applied for the extension of the ELF from the optical limit of q→0 into the ( q,ω)-plane. We have found that the accuracy of energy loss function may affect largely the calculated BSC. We also show that this has in close relationship with the f- and ps-sum rules. Monte Carlo method ; Electron ; Beryllium ; Physics ; Atomic physics ; Tungsten ; Electron energy loss spectroscopy ; Computational physics ; Materials science ; Nuclear physics ; Mathematics Electron and X-Ray Spectroscopy Techniques ; Surface and Thin Film Phenomena ; Semiconductor materials and devices
Authors: Ayesha Zeb | Waqar S. Qureshi | Abdul Ghafoor | Amanullah Malik | Muhammad Imran | Alina Mirza | Mohsin Islam Tiwana | Eisa Alanazi
Source: Research Square (preprint, 2022-07-22)
Field: Chemistry — Analytical Chemistry

Towards Sensory Assessment Classification using Short-Wave NIR Spectroscopy for Orange Cultivars Titratable acid ; Brix ; Orange (colour) ; Mathematics ; Cultivar ; Sweetness ; Partial least squares regression ; Correlation coefficient ; Horticulture ; Quality assessment ; Chemistry ; Artificial intelligence ; Food science ; Pattern recognition (psychology) ; Statistics ; Computer science ; Engineering ; Taste ; Evaluation methods ; Biology ; Sugar Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Balaji Suresh | H Borgstrm | R | A | E Eltai | F Musharavati | E Mahdi | B Kessal | C Fares | M Meliani | A Alhussein | O Bouledroua | M Franois | G Scatigno | P Dong | M Ryan | M Wenman | J Hwing | A Philipp | M Abreu | M Iordachescu | A Valiente | V Berezovskaya | E Merkushkin | A Ananyin | R Boutelidja | B Merzoug | A Guedri | Y Djebbar | T Chen | H Chang | J Huang | L Tsay | J Hesterberg | Z Jiao | G Was
Source: International Research Journal of Modernization in Engineering Technology and Science (review, 2022-11-01)
Field: Materials Science — Materials Chemistry

STUDY ON THE EFFECTS OF STRESS CORROSION CRACKING (SCC) IN AUSTENITIC STAINLESS STEELS – A REVIEW In study, an effort has been made to study the effects of Stress Corrosion Cracking (SCC) in the Austenitic Stainless Steels. The welding processes and parameters implied on steels, corrosion property and its life characteristics are studied. Microstructure studies were discussed and results are matched up to find out its stress level at its welded regions. Heat treatment on the regions and its effects are discussed for its possibility stress inducing in the stainless steels. Metallurgy ; Stress corrosion cracking ; Materials science ; Austenite ; Corrosion ; Intergranular corrosion ; Cracking ; Stress (linguistics) ; Composite material ; Microstructure Metal Alloys Wear and Properties ; Non-Destructive Testing Techniques ; Welding Techniques and Residual Stresses
Authors: Xiaoju Xue | Bijun Xu | Bairui Wu | Dandan Chen | Xiaogang Wang | Hongqiang Li | ying hao
Source: Research Square (preprint, 2022-08-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-performance terahertz absorber with tunable and ultra-broadband characteristics based on synthetic- patterned vanadium dioxide metamaterials Abstract In this paper, we designed a terahertz absorber based on vanadium dioxide (VO 2 ) with tunable and ultra-broadband characteristics. The absorber is composed of four identical synthetic VO 2 patterns, the dielectric layer and the metal reflector layer from top to bottom. The results indicate that the designed absorber achieves essentially total reflection when VO 2 is in the insulated state. The designed absorber has an absorption bandwidth of over 90% absorptance up to 7.7 THz in the frequencies range 5.36 THz-13.06 THz when VO 2 is in the metallic state. By adjusting the conductivity of VO 2 , the absorber realizes near-perfect amplitude modulation with absorbance dynamically tuned from 4.31% to 100%. The operating principle of ultra-broadband absorber is interpreted by wave interference theory, impedance matching theory and electric field analysis, respectively. Compared to previously reported terahertz absorbers, the designed absorber offers significant improvements in the absorption broadband, and it also has many advantages such as simple structure, polarization insensitivity, and flexible incident angle. Such tunable ultra-broadband terahertz absorbers hold great promise in the fields of photochemical energy absorption, thermal emitters, and stealth. Terahertz radiation ; Materials science ; Metamaterial absorber ; Optoelectronics ; Broadband ; Absorption (acoustics) ; Optics ; Impedance matching ; Metamaterial ; Absorptance ; Electrical impedance ; Reflectivity ; Physics ; Tunable metamaterials Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic Scattering and Analysis
Authors: Eduardo Lopes | Alan Miranda Monteiro de Lima | Aline S. S. Silva | Davi Ferreira de Oliveira | Ricardo Tadeu Lopes
Source: Anais da Semana Nacional de Engenharia Nuclear e da Energia e Ciências das Radiações (article, 2022-12-23)
Field: Materials Science — Materials Chemistry

APLICAÇÃO DE ALGORITMO DE INTELIGÊNCIA ARTIFICIAL NO RECONHECIMENTO DE DESCONTINUIDADES EM CORDÕES DE SOLDA Anais da Semana Nacional de Engenharia Nuclear e da Energia e Ciências das Radiações (978-85-5722-483-4) - Aplicação De Algoritmo De Inteligência Artificial No Reconhecimento De Descontinuidades Em Cordões De Solda Physics ; Humanities ; Art Graphite, nuclear technology, radiation studies
Authors: Irmak Sargin | John S. McCloy | Scott P. Beckman
Source: Journal of the American Ceramic Society (article, 2022-07-17)
Field: Materials Science — Ceramics and Composites

Multivariate analysis: An essential for studying complex glasses Abstract Understanding the impact of individual compositional components on the devitrification of complex multicomponent glasses, for example, 10–50+ oxides, typically requires numerous studies to examine each component's impact. Here we apply exploratory data analysis (EDA) to a heterogeneous data set of silicate glasses to determine the cations’ individual and interacting effects on the crystallization of nepheline (nominally NaAlSiO 4 ). Our data consisted of 795 simulated high‐level nuclear waste glasses composed of, on average, 50 oxide components. We determine the interactions in the heterogeneous data that cause deviations from the behavior found in simplified composition studies. Using both univariate and bivariate EDA techniques, we demonstrate the importance of including calculated structural glass parameters on nepheline's devitrification, including field strength, cation‐to‐anion radius ratio, and single‐bond strength. We also show that studies with simplified glass compositions may fall short in generating knowledge directly transferrable to complex glass compositions. The method used in this study has the potential to inform experimental design for simplified compositions (∼6+ oxides) that can generate knowledge directly transferrable to complex, multivariable compositions. The observations reported here have broad implications for any study attempting to map the physical properties of a complex glass containing numerous cations. Devitrification ; Crystallization ; Multivariate statistics ; Metglas ; Silicate ; Materials science ; Mineralogy ; Amorphous solid ; Amorphous metal ; Chemistry ; Computer science ; Thermodynamics ; Physics ; Crystallography ; Machine learning Glass properties and applications ; Mineralogy and Gemology Studies ; Cultural Heritage Materials Analysis
Authors: Benan DİNÇ | Hatice Kurban | Erman Duman
Source: JOURNAL OF CHARACTERIZATION (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Current Extraction and Instrumental Characterization Processes in Vegetable Oil Technology Gıda analiz yöntemleri klasik yöntemler ve enstrümental yöntemler olmak üzere iki şekilde gerçekleştirilmektedir. Klasik yöntemlerde miktar olarak daha baskın bileşenlerin belirlenebildiği genel analizler yapılabilirken, enstrümental analizlerde daha spesifik bileşenlerin hassas bir şekilde tespit edilebildiği ayrıntılı analizlerin yapılabilmesi mümkün olmaktadır. Yağ teknolojisinde de bu ayrım oldukça ön plana çıkmakta ve kullanılan çeşitli cihazlarla yağ teknolojisi açısından önemli veriler elde edilebilecek kapsamlı analizler yapılabilmektedir. Bu cihazlar, spektroskopik, kromatografik, termokimyasal ve elektrokimyasal yöntemlerle gıda bileşenlerinin ışın absorpsiyonu, ışın kırılması, ışın rotasyonu, elektrik potansiyeli, kütle/ yük oranı gibi özelliklerinden yararlanarak sinyallerin dedektörlere iletilmesi ve daha sonrasında sinyal işlemcisinden geçerek veri sunmasına dayanmaktadır. Bu derlemede yağ teknolojisinde sıklıkla yararlanılan ekstraksiyon teknikleri, spektroskopik teknikler ve kromatografik teknikler başlıkları altında bilgiler verilmektedir. Günümüzde tüm bu tekniklerdeki gelişmeler sonucunda, hızlı sonuç alma, daha az numune ve çözücü kullanımı, güvenilir sonuçlar elde etme gibi avantajlar dolayısıyla yağ teknolojisinde tercih edilme oranları giderek artmaktadır. Traditional medicine ; Medicine Edible Oils Quality and Analysis ; Biodiesel Production and Applications ; Lubricants and Their Additives