jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S.R. Morsali | Dong Qian | Majid Minary‐Jolandan
Source: Communications Materials (article, 2020-03-16)
Field: Materials Science — Biomaterials

Designing bioinspired brick-and-mortar composites using machine learning and statistical learning Abstract The brick-and-mortar structure inspired by nature, such as in nacre, is considered one of the most optimal designs for structural composites. Given the large number of design possibilities, extensive computational work is required to guide their manufacturing. Here, we propose a computational framework that combines statistical analysis and machine learning with finite element analysis to establish structure–property design strategies for brick-and-mortar composites. Approximately 20,000 models with different geometrical designs were categorized into good and bad based on their failure modes, with statistical analysis of the results used to find the importance of each feature. Aspect ratio of the bricks and horizontal mortar thickness were identified as the main influencing features. A decision tree machine learning model was then established to draw the boundaries of good design space. This approach might be used for the design of brick-and-mortar composites with improved mechanical properties. Mortar ; Brick and mortar ; Brick ; Finite element method ; Computer science ; Structural engineering ; Materials science ; Composite material ; Feature (linguistics) ; Engineering Calcium Carbonate Crystallization and Inhibition ; Building materials and conservation ; Machine Learning in Materials Science
Authors: Ahmed Rady | Daniel E. Guyer | Nicholas J. Watson
Source: Food Analytical Methods (article, 2020-10-28)
Field: Chemistry — Analytical Chemistry

Near-infrared Spectroscopy and Hyperspectral Imaging for Sugar Content Evaluation in Potatoes over Multiple Growing Seasons Abstract Sugar content is one of the most important properties of potato tubers as it directly affects their processing and the final product quality, especially for fried products. In this study, data obtained from spectroscopic (interactance and reflectance) and hyperspectral imaging systems were used individually or fused to develop non-cultivar nor growing season-specific regression and classification models for potato tubers based on glucose and sucrose concentration. Data was acquired over three growing seasons for two potato cultivars. The most influential wavelengths were selected from the imaging systems using interval partial least squares for regression and sequential forward selection for classification. Hyperspectral imaging showed the highest regression performance for glucose with a correlation coefficient (ratio of performance to deviation) or r (RPD) of 91.8(2.41) which increased to 94%(2.91) when the data was fused with the interactance data. The sucrose regression results had the highest accuracy using data obtained from the interactance system with r (RPD) values of 74.5%(1.40) that increased to 84.4%(1.82) when the data was fused with the reflectance data. Classification was performed to identify tubers with either high or low sugar content. Classification performance showed accuracy values as high as 95% for glucose and 80.1% for sucrose using hyperspectral imaging, with no noticeable improvement when data was fused from the other spectroscopic systems. When testing the robustness of the developed models over different seasons, it was found that the regression models had r (RPD) values of 55(1.19)–90.3%(2.34) for glucose and 35.8(1.07)–82.2%(1.29) for sucrose. Results obtained in this study demonstrate the feasibility of developing a rapid monitoring system using multispectral imaging and data fusion methods for online evaluation of potato sugar content. Hyperspectral imaging ; Sugar ; Partial least squares regression ; Cultivar ; Sucrose ; Linear regression ; Coefficient of determination ; Regression analysis ; Food science ; Mathematics ; Chemistry ; Horticulture ; Remote sensing ; Biology ; Statistics Spectroscopy and Chemometric Analyses ; Potato Plant Research ; Water Quality Monitoring and Analysis
Authors: Claudia Richert | N. Huber
Source: Materials (review, 2020-07-24)
Field: Materials Science — Materials Chemistry

A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure–Property Relationships Nanoporous metals made by dealloying take the form of macroscopic (mm- or cm-sized) porous bodies with a solid fraction of around 30%. The material exhibits a network structure of "ligaments" with an average ligament diameter that can be adjusted between 5 and 500 nm. Current research explores the use of nanoporous metals as functional materials with respect to electrochemical conversion and storage, bioanalytical and biomedical applications, and actuation and sensing. The mechanical behavior of the network structure provides the scope for fundamental research, particularly because of the high complexity originating from the randomness of the structure and the challenges arising from the nanosized ligaments, which can be accessed through an experiment only indirectly via the testing of the macroscopic properties. The strength of nanoscale ligaments increases systematically with decreasing size, and owing to the high surface-to-volume ratio their elastic and plastic properties can be additionally tuned by applying an electric potential. Therefore, nanoporous metals offer themselves as suitable model systems for exploring the structure-property relationships of complex interconnected microstructures as well as the basic mechanisms of the chemo-electro-mechanical coupling at interfaces. The micromechanical modeling of nanoporous metals is a rapidly growing field that strongly benefits from developments in computational methods, high-performance computing, and visualization techniques; it also benefits at the same time through advances in characterization techniques, including nanotomography, 3D image processing, and algorithms for geometrical and topological analysis. The review article collects articles on the structural characterization and micromechanical modeling of nanoporous metals and discusses the acquired understanding in the context of advancements in the experimental discipline. The concluding remarks are given in the form of a summary and an outline of future perspectives. Nanoporous ; Materials science ; Characterization (materials science) ; Porosity ; Nanotechnology ; Nanoscopic scale ; Microstructure ; Composite material Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Anodic Oxide Films and Nanostructures
Authors: Abdullah Rasmita | Weibo Gao
Source: Nano Research (article, 2020-09-12)
Field: Materials Science — Materials Chemistry

Opto-valleytronics in the 2D van der Waals heterostructure The development of information processing devices with minimum carbon emission is crucial in this information age. One of the approaches to tackle this challenge is by using valleys (local extremum points in the momentum space) to encode the information instead of charges. The valley information in some material such as monolayer transition metal dichalcogenide (TMD) can be controlled by using circularly polarized light. This opens a new field called opto-valleytronics. In this article, we first review the valley physics in monolayer TMD and two-dimensional (2D) heterostructure composed of monolayer TMD and other materials. Such 2D heterostructure has been shown to exhibit interesting phenomena such as interlayer exciton, magnetic proximity effect, and spin-orbit proximity effect, which is beneficial for opto-valleytronics application. We then review some of the optical valley control methods that have been used in the monolayer TMD and the 2D heterostructure. Finally, a summary and outlook of the 2D heterostructure opto-valleytronics are given. Valleytronics ; Monolayer ; Heterojunction ; Exciton ; Condensed matter physics ; van der Waals force ; Physics ; Optoelectronics ; Materials science ; Nanotechnology ; Spintronics ; Quantum mechanics ; Ferromagnetism 2D Materials and Applications ; Graphene research and applications ; Perovskite Materials and Applications
Authors: Kristina Eisen | Tobias Eifert | Christoph Herwig | Michael Maiwald
Source: Analytical and Bioanalytical Chemistry (article, 2020-02-15)
Field: Chemistry — Spectroscopy

Current and future requirements to industrial analytical infrastructure—part 1: process analytical laboratories Abstract The competitiveness of the chemical and pharmaceutical industry is based on ensuring the required product quality while making optimum use of plants, raw materials, and energy. In this context, effective process control using reliable chemical process analytics secures global competitiveness. The setup of those control strategies often originate in process development but need to be transferable along the whole product life cycle. In this series of two contributions, we want to present a combined view on the future of PAT (process analytical technology), which is projected in smart labs (part 1) and smart sensors (part 2). In laboratories and pilot plants, offline chemical analytical methods are frequently used, where inline methods are also used in production. Here, a transferability from process development to the process in operation would be desirable. This can be obtained by establishing PAT methods for production already during process development or scale-up. However, the current PAT (Bakeev 2005, Org Process Res 19:3–62; Simon et al. 2015, Org Process Res Dev 19:3–62) must become more flexible and smarter. This can be achieved by introducing digitalization-based knowledge management, so that knowledge from product development enables and accelerates the integration of PAT. Conversely, knowledge from the production process will also contribute to product and process development. This contribution describes the future role of the laboratory and develops requirements therefrom. In part 2, we examine the future functionality as well as the ingredients of a smart sensor aiming to eventually fuel full PAT functionality—also within process development or scale-up facilities (Eifert et al. 2020, Anal Bioanal Chem). Process analytical technology ; Process (computing) ; Context (archaeology) ; Process development ; Analytics ; Process control ; New product development ; Engineering ; Product (mathematics) ; Work in process ; Computer science ; Quality (philosophy) ; Manufacturing engineering ; Systems engineering ; Process engineering ; Process management ; Operations management ; Data science ; Business Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Zhiliang Guo | Qingchun Zhang | Zhi Cheng | Qiangqiang Liu | Jin Long Zuo | Bo Jin | Rufang Peng
Source: ACS Sustainable Chemistry & Engineering (article, 2020-02-13)
Field: Chemistry — Inorganic Chemistry

Air-Flow Impacting Synthesis of Metal Organic Frameworks: A Continuous, Highly Efficient, Large-Scale Mechanochemical Synthetic Method In this work, a novel air-flow impacting (AFI) synthetic technique for mechanochemical synthesis of metal organic frameworks (MOFs) was reported for the first time, which is an alternative approach for conventional mechanochemical synthesis. The MOFs, Cd3(BTC)2 (BTC = 1,3,5-benzenetricarboxylate) and HKUST-1, were characterized by Fourier transform infrared spectroscopy, X-ray diffraction (XRD), thermogravimetric analysis, scanning electron microscopy, transmission electron microscopy, and energy dispersive X-ray spectroscopy. The results indicated that the MOFs were successfully prepared after 10 min at a feeding rate of 60 kg h–1, which exhibit a slightly better Brunauer–Emmett–Teller surface area and pore sizes compared to that of materials produced by the conventional solvothermal method. The space time yields (STYs) for AFI of up to 1.44 × 106 kg m–3 d–1 are one order of magnitude greater than STYs for twin screw extrusion. Furthermore, the kinetic analysis of Cd3(BTC)2 was carried out to study the reaction mechanisms by measuring the XRD of the products at different reaction times. It was found that the preparation of Cd3(BTC)2 belonged to the two-dimensional diffusion model. In general, the AFI method clearly enables the preparation of MOFs under solvent-free conditions and may also be applied in synthesis more generally. Thermogravimetric analysis ; Metal-organic framework ; Scanning electron microscope ; Materials science ; Transmission electron microscopy ; Fourier transform infrared spectroscopy ; Extrusion ; Chemical engineering ; Energy-dispersive X-ray spectroscopy ; Analytical Chemistry (journal) ; Nanotechnology ; Chemistry ; Physical chemistry ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Energetic Materials and Combustion
Authors: Guangxu Zhao | Baosheng Xu | Ke Ren | Gang Shao | Yiguang Wang
Source: Ceramics International (article, 2020-05-10)
Field: Materials Science — Ceramics and Composites

Oxygen diffusion through environmental barrier coating materials Materials science ; Thermal diffusivity ; Diffusion ; Oxygen ; Secondary ion mass spectrometry ; Coating ; Diffusion barrier ; Ceramic ; Oxide ; Limiting oxygen concentration ; Analytical Chemistry (journal) ; Composite material ; Metallurgy ; Ion ; Thermodynamics ; Chemistry ; Environmental chemistry Advanced ceramic materials synthesis ; Nuclear materials and radiation effects ; High-Temperature Coating Behaviors
Authors: Benjamin Rioux | Cédric Peyrot | Matthieu M. Mention | Fanny Brunissen | Florent Allais
Source: Antioxidants (article, 2020-04-18)
Field: Chemistry — Organic Chemistry

Sustainable Synthesis of p-Hydroxycinnamic Diacids through Proline-Mediated Knoevenagel Condensation in Ethanol: An Access to Potent Phenolic UV Filters and Radical Scavengers <i>p</i>-Hydroxycinnamic diacids are reaction intermediates of the classical Knoevenagel-Doebner condensation between malonic acid and benzaldehydes. As they are generally obtained in low yields, they remain relatively under-studied and under-exploited. Herein, we developed and optimized a sustainable synthetic procedure allowing the production of these compounds in good to high yields (60-80%) using proline as the catalyst and ethanol as the solvent. Study of their antioxidant and anti-UV activities revealed that these <i>p</i>-hydroxycinnamic diacids were not only potent radical scavengers but also efficient UV filters exhibiting high photostability. Knoevenagel condensation ; Chemistry ; Hydroxycinnamic acid ; Organic chemistry ; Catalysis ; Antioxidant ; Ethanol ; Malonic acid ; Solvent Oxidative Organic Chemistry Reactions ; Synthesis of Organic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Zhiguang Wang | Jianyu Dong | Qiaojiajie Zhao | Ying Ying | Lijie Zhang | Junrong Zou | Shuqi Zhao | Jiuju Wang | Yuan Zhao | Shanshan Jiang
Source: Molecular Medicine Reports (review, 2020-10-11)
Field: Materials Science — Biomaterials

Gold nanoparticle‑mediated delivery of paclitaxel and nucleic acids for cancer therapy (Review) Paclitaxel is a potent antineoplastic agent, but poor solubility and resistance have limited its use. Gold nanoparticles (AuNPs) are widely studied as drug carriers because they can be engineered to prevent drug insolubility, carry nucleic acid payloads for gene therapy, target specific tumor cell lines, modulate drug release and amplify photothermal therapy. Consequently, the conjugation of paclitaxel with AuNPs to improve antiproliferative and pro‑apoptotic potency may enable improved clinical outcomes. There are currently a number of different AuNPs under development, including simple drug or nucleic acid carriers and targeted AuNPs that are designed to deliver therapeutic payloads to specific cells. The current study reviewed previous research on AuNPs and the development of AuNP‑based paclitaxel delivery. Paclitaxel ; Photothermal therapy ; Nucleic acid ; Colloidal gold ; Drug delivery ; Drug ; Targeted drug delivery ; Nanotechnology ; Drug carrier ; Drug resistance ; Pharmacology ; Cancer ; Chemistry ; Materials science ; Nanoparticle ; Medicine ; Biology ; Biochemistry ; Internal medicine Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Igor A. Nikovskiy | Alexander V. Polezhaev | Valentin V. Novikov | Dmitry Yu. Aleshin | Alexander A. Pavlov | Elnara Saffiulina | Rinat R. Aysin | Павел В. Дороватовский | Lydia E. Nodaraki | Floriana Tuna | Yulia V. Nelyubina
Source: Chemistry - A European Journal (article, 2020-01-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Towards the Molecular Design of Spin‐Crossover Complexes of 2,6‐Bis(pyrazol‐3‐yl)pyridines The molecular design of spin-crossover complexes relies on controlling the spin state of a transition metal ion by proper chemical modifications of the ligands. Herein, the first N,N'-disubstituted 2,6-bis(pyrazol-3-yl)pyridines (3-bpp) are reported that, against the common wisdom, induce a spin-crossover in otherwise high-spin iron(II) complexes by increasing the steric demand of a bulky substituent, an ortho-functionalized phenyl group. As N,N'-disubstituted 3-bpp complexes have no pendant NH groups that make their spin state extremely sensitive to the environment, the proposed ligand design, which may be applicable to isomeric 1-bpp or other families of popular bi-, tri- and higher denticity ligands, opens the way for their molecular design as spin-crossover compounds for future breakthrough applications. Spin crossover ; Steric effects ; Denticity ; Substituent ; Ligand (biochemistry) ; Chemistry ; Spin states ; Transition metal ; Stereochemistry ; Spin (aerodynamics) ; Crystallography ; Metal ; Computational chemistry ; Inorganic chemistry ; Organic chemistry ; Physics Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Lanthanide and Transition Metal Complexes
Authors: Merve Öner | Frederico Montes | Tim Ståhlberg | Stuart M. Stocks | Johan Eriksson Bajtner | Gürkan Sin
Source: Process Safety and Environmental Protection (article, 2020-09-15)
Field: Materials Science — Materials Chemistry

Comprehensive evaluation of a data driven control strategy: Experimental application to a pharmaceutical crystallization process Supersaturation ; Offset (computer science) ; Robustness (evolution) ; Process (computing) ; Process control ; Crystallization ; Population ; Engineering ; Radial basis function ; Computer science ; Artificial neural network ; Control engineering ; Data mining ; Control theory (sociology) ; Control (management) ; Artificial intelligence ; Chemistry Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods
Authors: Hiroki Sugisawa | Tomonori Ida | Roman V. Krems
Source: The Journal of Chemical Physics (article, 2020-09-15)
Field: Materials Science — Materials Chemistry

Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer The goal of the present work is to obtain accurate potential energy surfaces (PESs) for high-dimensional molecular systems with a small number of ab initio calculations in a system-agnostic way. We use probabilistic modeling based on Gaussian processes (GPs). We illustrate that it is possible to build an accurate GP model of a 51-dimensional PES based on 5000 randomly distributed ab initio calculations with a global accuracy of <0.2 kcal/mol. Our approach uses GP models with composite kernels designed to enhance the Bayesian information content and represents the global PES as a sum of a full-dimensional GP and several GP models for molecular fragments of lower dimensionality. We demonstrate the potency of these algorithms by constructing the global PES for the protonated imidazole dimer, a molecular system with 19 atoms. We illustrate that GP models thus constructed can extrapolate the PES from low energies (<10 000 cm<sup>-1</sup>), yielding a PES at high energies (>20 000 cm<sup>-1</sup>). This opens the prospect for new applications of GPs, such as mapping out phase transitions by extrapolation or accelerating Bayesian optimization, for high-dimensional physics and chemistry problems with a restricted number of inputs, i.e., for high-dimensional problems where obtaining training data is very difficult. Extrapolation ; Potential energy surface ; Ab initio ; Statistical physics ; Gaussian process ; Curse of dimensionality ; Gaussian ; Protonation ; Computational chemistry ; Computer science ; Probabilistic logic ; Water dimer ; Chemistry ; Physics ; Mathematics ; Quantum mechanics ; Machine learning ; Artificial intelligence ; Hydrogen bond ; Molecule Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Martin Magnuson | Lars-Åke Näslund
Source: Physical Review Research (article, 2020-09-29)
Field: Materials Science — Materials Chemistry

Local chemical bonding and structural properties in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi>Al</mml:mi><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> MAX phase and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>T</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> MXene probed by Ti <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>s</mml:mi></mml:mrow></mml:math> x-ray absorption spectroscopy The authors investigate the MAX phase material Ti${}_{3}$AlC${}_{2}$ and the corresponding MXene material Ti${}_{3}$C${}_{2}$T${}_{x}$, where the latter was examined before and after a series of heat treatments. The Ti-C bond lengths in the Ti${}_{3}$C${}_{2}$-layers are altered when the stronger interacting F and O in Ti${}_{3}$C${}_{2}$T${}_{x}$ replace the Al-monolayer in Ti${}_{3}$AlC${}_{2}$ and an additional heat treatment to 750 \ifmmode^\circ\else\textdegree\fi{}C changes the Ti-O/F coordination. Phase (matter) ; Absorption (acoustics) ; Chemical bond ; Spectroscopy ; Absorption spectroscopy ; Infrared spectroscopy ; Bond length MXene and MAX Phase Materials ; Intermetallics and Advanced Alloy Properties ; Electromagnetic wave absorption materials
Authors: Sayantani Bhattacharya | Raja Shunmugam
Source: Journal of Macromolecular Science Part A (article, 2020-06-25)
Field: Chemistry — Analytical Chemistry

Polymer based gels and their applications in remediation of dyes from textile effluents The unique properties of gels, particularly polymer based gels have drawn attention of the researchers since ages. This review highlights the fundamental aspects of polymeric gels, enumerating them in terms of differences in synthesis or crosslinking mechanism. To broaden the possibility of these polymeric gels to decontaminate textile effluents comprising of toxic dyes, the scope of commonly used dye removal methodologies are duly discussed herein. Adsorption is recognized as the most reliable, commercially viable and eco-friendly technique for dye removal. In this context, thoughtful selection of gel components is crucial to fine tune the flexibility, robustness, selectivity of the adsorbents to accomplish maximum removal efficiency, ability to regenerate, etc. Therefore, in this review, we have summarized the recently developed polymeric gel based adsorbents for efficient removal of detrimental dyes from wastewater. Textile ; Adsorption ; Effluent ; Polymer ; Context (archaeology) ; Flexibility (engineering) ; Biochemical engineering ; Process engineering ; Textile industry ; Materials science ; Wastewater ; Nanotechnology ; Pulp and paper industry ; Waste management ; Chemistry ; Organic chemistry ; Composite material ; Engineering Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions