jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bassey Okon Samuel
Source: Research Square (preprint, 2021-08-24)
Field: Materials Science — Polymers and Plastics

Manufacturing Parameters Optimization and Modeling of PxGyEz Hybrid Composite for High Flexural Strength Using Taguchi Robust Experimental Design Technique and General Regression Analysis Flexural strength ; Taguchi methods ; Fiber ; Materials science ; Composite number ; Orthogonal array ; Volume fraction ; Synthetic fiber ; Glass fiber ; Composite material ; Natural fiber ; Epoxy Natural Fiber Reinforced Composites ; Mechanical Engineering and Vibrations Research ; Additive Manufacturing and 3D Printing Technologies
Authors: Ryan Kingsbury | Ayush Gupta | Christopher J. Bartel | Jason M. Munro | Shyam Dwaraknath | Matthew K. Horton | Kristin A. Persson
Source:  (preprint, 2021-09-13)
Field: Materials Science — Materials Chemistry

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow Computational materials discovery efforts utilize hundreds or thousands of density functional theory (DFT) calculations to predict material properties. Historically, such efforts have performed calculations at the generalized gradient approximation (GGA) level of theory due to its efficient compromise between accuracy and computational reliability. However, high-throughput calculations at the higher metaGGA level of theory are becoming feasible. The Strongly Constrainted and Appropriately Normed (SCAN) metaGGA functional offers superior accuracy to GGA across much of chemical space, making it appealing as a general-purpose metaGGA functional, but it suffers from numerical instabilities that impede it's use in high-throughput workflows. The recently-developed r2SCAN metaGGA functional promises accuracy similar to SCAN in addition to more robust numerical performance. However, its performance compared to SCAN has yet to be evaluated over a large group of solid materials. In this work, we compared r2SCAN and SCAN predictions for key properties of approximately 6,000 solid materials using a newly-developed high-throughput computational workflow. We find that r2SCAN predicts formation energies more accurately than SCAN and PBEsol for both strongly- and weakly-bound materials and that r2SCAN predicts systematically larger lattice constants than SCAN. We also find that r2SCAN requires modestly fewer computational resources than SCAN and offers much more reliable convergence. Thus, our large-scale benchmark confirms that r2SCAN has delivered on its promises of numerical efficiency and accuracy, making it an ideal choice for high-throughput metaGGA calculations. Workflow ; Throughput ; Density functional theory ; Benchmark (surveying) ; Computer science ; Computational science ; Algorithm ; Convergence (economics) ; Computational chemistry ; Chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Catalysis and Oxidation Reactions
Authors: Ying Liu | Yue Liu | Michael G. B. Drew
Source: Research Square (preprint, 2021-08-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The problems in the quarter-wavelength model and impedance matching theory in analysising microwave absorption material Abstract It is shown here that many concepts in current mainstream microwave absorption theory are used inappropriately. Reflection loss RL has been used to characterize microwave absorption from material instead of film and the results have been rationalized by impedance matching theory. The quarter-wavelength model states that the reflection of microwaves with wavelength l from a film is minimized if the thickness of the film is m l /4 where m is an odd integer. But we show here that the model is wrong because the phase effects from interfaces have been overlooked. RL is an innate property only for metal-backed film. Impedance matching theory is developed from transmission-line theory for scattering parameter s 11 but cannot be generalized to RL. Microwave ; Impedance matching ; Absorption (acoustics) ; Quarter (Canadian coin) ; Materials science ; Wavelength ; Matching (statistics) ; Electrical impedance ; Optoelectronics ; Electronic engineering ; Optics ; Computer science ; Physics ; Telecommunications ; Electrical engineering ; Mathematics ; Engineering ; Statistics ; Geography Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Xiaoqing Ming
Source: E3S Web of Conferences (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Effects of Functionalization and Stress on Graphene Electronic Properties: Focusing on Bandgap Graphene is considered as a promising base material for nanodevices due to the excellent mechanical, thermal and electronic properties. However, when developing 2D semiconductor device such as a field-effect transistor, one obstacle we are facing is the zero bandgap of pure graphene, which makes it hard to apply to the semiconductor field. In this study, we verify the feasibility of opening the bandgap by functionalizing a graphene and adding stresses based on first principle calculations, where hydroxyl and epoxy groups are used. The effect on bandgap is also observed in the calculations after adding stress about a few GPa. The results show that bandgaps of 1~2 eV in functionalized graphene were opened and stresses of 1GPa induced slightly variations of bandgaps. The electron density differences indicate that the loaded functional groups take away the charge of graphene, making it a betatopic system. Our study may provide a potential method to modify the electronic properties of two-dimensional materials. Graphene ; Materials science ; Band gap ; Semiconductor ; Nanotechnology ; Surface modification ; Stress (linguistics) ; Wide-bandgap semiconductor ; Optoelectronics ; Transistor ; Chemistry ; Electrical engineering ; Voltage Graphene research and applications ; 2D Materials and Applications ; Thermal properties of materials
Authors: Elanur Adar
Source: Pamukkale University Journal of Engineering Sciences (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

The removal of Astrazon Black MBL with an innovative adsorbent: Optimization of operating parameters with Taguchi method Tekstil sanayisinde eitli boyalar kullanlmaktadr. Bu boyalarn byk ksmn da kararl ve toksik olan azo boyalar oluturmaktadr. Bu almada azo boya gruplarndan Astrazon Black MBL boyasnn yeniliki bir adsorbent ile giderimi aratrlmtr. Adsorbentin verimi renk giderimi, oksidasyon ve redksiyon potansiyeli (ORP), FTIR (Fourier Transform Infrared Spectrometer), pH ve iyon says asndan ele alnmtr ve elde edilen sonular Taguchi metodu ile optimize edilmitir. alma sonucunda kullanlan yeniliki adsorbent ile %98.4-%99.6 aralnda renk giderim verimi elde edilmitir. Adsorpsiyon sonras sv rnlerin pH' 6.10-6.89 aralnda ve ORP 18.1 ve 64.2 mV aralnda llmtr. FTIR analizi sonularndan Astrazon Black MBL boyasnn ok kararl olduu gzlenmitir. Sonu olarak almada kullanlan adsorbent ile atn baarl bir ekilde deerlendirilebilecei gzlenmitir. Ayrca kullanlan adsorbent bir maliyete sahip olmad iin iletme maliyetinin az olmasndan dolay maliyet asndan da yntemin uygulanabilirliini salamaktadr. Taguchi methods ; Adsorption ; Process engineering ; Computer science ; Chromatography ; Materials science ; Chemistry ; Engineering ; Machine learning ; Organic chemistry Analytical chemistry methods development ; Subcritical and Supercritical Water Processes ; Catalytic Processes in Materials Science
Authors: Astrid H. Berge | Suzi Pugh | Marion Short | Ziheng Lu | Jung‐Hoon Lee | Chris J. Pickard | Alexander C. Forse
Source:  (preprint, 2021-10-29)
Field: Chemistry — Spectroscopy

Revealing Carbon Capture Chemistry with 17-Oxygen NMR Spectroscopy Carbon dioxide capture is an essential greenhouse mitigation technology to achieve net-zero emissions. A key hurdle to the design of improved carbon capture materials is the lack of adequate tools to characterise how CO2 adsorbs. Solid-state nuclear magnetic resonance (NMR) spectroscopy is emerging as a promising probe of CO2 capture, but it remains challenging to distinguish different adsorption products. Here we perform a comprehensive computational investigation of 22 amine-functionalised metal-organic frameworks and discover that 17O NMR is a powerful probe of CO2 capture chemistry that provides excellent differentiation of ammonium carbamate and carbamic acid species. The computational findings are supported by 17O NMR experiments on a series of CO2-loaded frameworks that clearly identify ammonium carbamate chain formation and provide new evidence for a mixed carbamic acid – ammonium carbamate adsorption mode. The fine sensitivity of 17O NMR to local chemistry also shows that hydrogen bonding schemes proposed in previous ammonium carbamate chain structures may be inaccurate and new structures are proposed. Finally, we discover a new mixed CO2 adsorption mechanism and show that carbamic acid formation is more prevalent in this materials class than previously believed. Our work paves the way for new investigations of carbon capture chemistry that can enable the design of improved materials. Carbamic acid ; Chemistry ; Adsorption ; Carbamate ; Nuclear magnetic resonance spectroscopy ; Carbon chain ; Carbon fibers ; Acid gas ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Inorganic chemistry ; Materials science Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Wilmer Leal | Eugenio J. Llanos | Andrés Bernal | Peter F. Stadler | Jürgen Jost | Guillermo Restrepo
Source:  (preprint, 2021-10-12)
Field: Chemistry — Physical and Theoretical Chemistry

Computational data analysis shows that key developments towards the periodic system occurred in the 1840s The periodic system arose from knowledge about substances, which constitute the chemical space. Despite the importance of this interplay, little is known about how the expanding space affected the system. Here we show, by analysing the space between 1800 and 1869, how the periodic system evolved until its formulation. We found that after an unstable period culminating around 1826, the system began to converge to a backbone structure, unveiled in the 1860s, which was clearly evident in the 1840s. Hence, contrary to the belief that the ``ripe moment'' to formulate the system was in the 1860s, it was in the 1840s. The evolution of the system is marked by the rise of organic chemistry in the first quarter of the nineteenth-century, which prompted the recognition of relationships among main group elements and obscured some of transition metals, which explains why the formulators of the periodic system struggled accommodating them. We also introduced an algorithm to adjust the chemical space according to different sets of atomic weights, which allowed for estimating the resulting periodic systems of chemists using one or the other nineteenth-century atomic weights. These weights produce orderings of the elements very similar to that of 1869, while providing different similarity relationships among the elements, therefore producing different periodic systems. By analysing these systems, from Dalton up to Mendeleev, we found that Gmelin's atomic weights of 1843 produce systems remarkably similar to that of 1869, a similarity that was reinforced by the atomic weights on the years to come. Space (punctuation) ; Periodic system ; Similarity (geometry) ; Key (lock) ; Period (music) ; Quarter (Canadian coin) ; Moment (physics) ; Computer science ; Mathematics ; Chemistry ; History ; Physics ; Philosophy ; Artificial intelligence ; Archaeology ; Mathematical analysis ; Classical mechanics ; Aesthetics History and advancements in chemistry ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: P.M. Shandu | Daramy Vandi Von Kallon
Source:  (article, 2021-04-05)
Field: Materials Science — Materials Chemistry

The Case of Acoustic Cleaning of Industrial Boilers at Sasol Synfuels Power Station in Secunda This paper is a review of boiler maintenance technologies currently used in the main power generation plants in South Africa, Sasol (coal fired plants). The poor maintenance of the boilers at these plants has been the main cause of shortage of power due the boiler breakdowns, while the demand of energy usage remains a necessity for households and businesses. At Sasol Synfuels power station in Secunda, the use of soot blower cleaning technology has contributed a lot to failure resulting in unplanned outages, with high cost of maintenance. A recently published paper discusses the design of an acoustic horn and its beam as an alternative technology that may be a better solution either to be used along with the current soot blower technology or independently for new design of boilers. In this paper the regulations for maintenance of pressure vessels in South Africa governing the maintenance of pressure equipment are reviewed for the case of the boilers at these power plants. South African National Standards (SANS), American Standards of Mechanical Engineering (ASME) and American Petroleum Institute (API) are the used international standards in supporting pressure equipment regulations (PER) and Occupational Health and Safety Act (OHSACT). Environmental science ; Waste management ; Engineering Material Selection and Properties ; Chemical and Environmental Engineering Research ; Flow Measurement and Analysis
Authors: Muhammad Talha Khan
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2021-05-10)
Field: Materials Science — General Materials Science

STUDY OF THERMAL DEFORMATION ANALYSIS IN AL-STEEL AND CU-STEEL BIMETAL COMPOSITES BY ANSYS STATIC STRUCTURAL PJEST journal is a peer-reviewed, open access journal dedicated to publishing high quality research papers, short communication articles and reviews. The multidisciplinary aspects of the journal encourage global collaboration between researchers in multiple fields and provide cross-disciplinary dissemination of findings. The journal publishes original and unpublished research articles, case studies, and state of the art papers. It seeks original research efforts based on theoretical, experimental and simulated work that fills the gap in current knowledge. The annual volume consists of two issues published biannually. Bimetal ; Materials science ; Deformation (meteorology) ; Composite material ; Thermal ; Metallurgy Material Properties and Applications ; Material Properties and Failure Mechanisms
Authors: T.M. Bannikova | V.M. Nemtsov | N.A. Baranova | Г. Н. Коныгин | О. М. Немцова
Source:  (article, 2021-11-01)
Field: Chemistry — Analytical Chemistry

A method for estimating the statistical error of the solution in the inverse spectroscopy problem A method for obtaining the interval of statistical error of the solution of the inverse spectroscopy problem, for the estimation of the statistical error of experimental data of which the normal distribution law can be applied, has been proposed. With the help of mathematical modeling of the statistical error of partial spectral components obtained from the numerically stable solution of the inverse problem, it has become possible to specify the error of the corresponding solution. The problem of getting the inverse solution error interval is actual because the existing methods of solution error evaluation are based on the analysis of smooth functional dependences under rigid restrictions on the region of acceptable solutions (compactness, monotonicity, etc.). Their use in computer processing of real experimental data is extremely difficult and therefore, as a rule, is not applied. Based on the extraction of partial spectral components and the estimation of their error, a method for obtaining an interval of statistical error for the solution of inverse spectroscopy problems has been proposed in this work. The necessity and importance of finding the solution error interval to provide reliable results is demonstrated using examples of processing Mössbauer spectra. Interval (graph theory) ; Inverse problem ; Monotonic function ; Inverse ; Statistical error ; Applied mathematics ; Algorithm ; Mathematics ; Computer science ; Mathematical optimization ; Statistics ; Mathematical analysis Spectroscopy and Chemometric Analyses ; Optical Imaging and Spectroscopy Techniques
Authors: Simon Daled | Sander Willems | Bart Van Puyvelde | Laura Corveleyn | Sigrid Verhelst | Laura De Clerck | Dieter Deforce | Maarten Dhaenens
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-03-17)
Field: Chemistry — Spectroscopy

Histone sample preparation for bottom-up mass spectrometry: a roadmap to informed decisions Abstract Histone-based chromatin organization enabled eukaryotic genome complexity. This epigenetic control mechanism allowed for the differentiation of stable gene-expression and thus the very existence of multicellular organisms. This existential role in biology makes histones one of the most complexly modified molecules in the biotic world, which makes these key regulators notoriously hard to analyze. We here provide a roadmap to enable fast and informed selection of a bottom-up mass spectrometry sample preparation protocol that matches a specific research question. We therefore propose a two-step assessment procedure: (i) visualization of the coverage that is attained for a given workflow and (ii) direct alignment-between-runs to assess potential pitfalls at the ion level. To illustrate the applicability, we compare four different sample preparation protocols, while adding a new enzyme to the toolbox, i.e., RgpB (GingisREX ® , Genovis), an endoproteinase that selectively and efficiently cleaves at the c-terminal end of arginine residues. Raw data is available via ProteomeXchange with identifier PXD024423. Histone ; Computational biology ; Workflow ; Computer science ; Chromatin ; Sample (material) ; Multicellular organism ; Protocol (science) ; Genome ; Identifier ; Data mining ; Biology ; Chemistry ; Gene ; Chromatography ; Genetics ; Database Advanced Proteomics Techniques and Applications ; Epigenetics and DNA Methylation ; Genomics and Chromatin Dynamics
Authors: Chinedu Francis Egbunike | Nonso Okoye | Okoroji-Nma Okechukwu
Source: Preprints.org (preprint, 2021-10-19)
Field: Chemistry — Inorganic Chemistry

Implications of Climate Change on Soil Functions: A Case for Achieving Local Coconut Sufficiency from Sustainable Agricultural Practices Climate change is a major threat to agricultural food production globally and locally. It poses both direct and indirect effects on soil functions. Thus, agricultural management practices has evolved to adaptation strategies in order to mitigate the risks and threats from climate change. The study concludes with a recommendation the coconut farmers should explore the idea of soil biodiversity in a bid to mitigate the potential negative impact of climate related risk on the farming. The study proffers the need for adopting sustainable agricultural practices to boost local coconut production. This can contribute to the simultaneous realisation of two of the Sustainable Development Goals (SDGs) of the United Nations: SDG 2 on food security and sustainable agriculture and SDG 13 on action to combat climate change and its impacts. The study findings has implications for tackling climate change in Sub-Saharan Africa and in particular Nigeria in order to boost local agricultural production and coconut in particular without negative environmental consequences and an ability to cope with climate change related risks. Agriculture ; Food security ; Climate change ; Business ; Sustainable agriculture ; Agricultural productivity ; Natural resource economics ; Sustainable development ; Production (economics) ; Climate change mitigation ; Environmental planning ; Agroforestry ; Environmental resource management ; Environmental protection ; Environmental science ; Geography ; Economics ; Political science ; Ecology Coconut Research and Applications
Authors: Olga Valencia | M.C. Ortiz | L.A. Sarabia
Source: Journal of Chemometrics (article, 2021-03-18)
Field: Chemistry — Analytical Chemistry

Principal component regression that minimizes the sum of the squares of the relative errors: Application in multivariate calibration models Abstract Relative errors are typically used in chemometrics to evaluate the performance of a multivariate predictive model. However, these models are not obtained through the criterion of minimizing relative errors, as would be expected in a model whose response is the concentration of an analyte. There are no studies in chemometrics on the use of a principal component regression that minimizes the sum of the squares of the relative errors. This work proposes a model, which serves this purpose. The suggested model, wPCR, has been applied to 7 datasets with 12 predicted responses, 10 of which are multivariate calibrations of analytes in complex mixtures based on instrumental signals coming from various analytical techniques. As PCR and wPCR are methods seeking to optimize different criteria, each one achieves a better performance with respect to its own criterion. Therefore, the new model wPCR leads to better results insofar as the relative errors are considered, especially for the smallest responses. In this sense, the wPCR model also outperforms PCR with logarithmic transformation of the response (logPCR). In addition, as for the performance of the method using Joint Confidence Regions for the intercept and the slope of the accuracy line, it is shown that the application of wPCR does not introduce bias, neither constant nor proportional for the models built, nor a systematic alteration of the achievable accuracy. Chemometrics ; Multivariate statistics ; Principal component analysis ; Calibration ; Principal component regression ; Logarithm ; Least-squares function approximation ; Statistics ; Mathematics ; Transformation (genetics) ; Analyte ; Computer science ; Machine learning ; Chemistry ; Chromatography Spectroscopy and Chemometric Analyses ; Pesticide Residue Analysis and Safety ; Advanced Statistical Methods and Models