jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Otkrist Gupta | Anshuman Das | J.M. Hellerstein | Ramesh Raskar
Source: Scientific Reports (article, 2018-03-27)
Field: Chemistry — Analytical Chemistry

Machine learning approaches for large scale classification of produce The analysis and identification of different attributes of produce such as taxonomy, vendor, and organic nature is vital to verifying product authenticity in a distribution network. Though a variety of analysis techniques have been studied in the past, we present a novel data-centric approach to classifying produce attributes. We employed visible and near infrared (NIR) spectroscopy on over 75,000 samples across several fruit and vegetable varieties. This yielded 0.90-0.98 and 0.98-0.99 classification accuracies for taxonomy and farmer classes, respectively. The most significant factors in the visible spectrum were variations in the produce color due to chlorophyll and anthocyanins. In the infrared spectrum, we observed that the varying water and sugar content levels were critical to obtaining high classification accuracies. High quality spectral data along with an optimal tuning of hyperparameters in the support vector machine (SVM) was also key to achieving high classification accuracies. In addition to demonstrating exceptional accuracies on test data, we explored insights behind the classifications, and identified the highest performing approaches using cross validation. We presented data collection guidelines, experimental design parameters, and machine learning optimization parameters for the replication of studies involving large sample sizes. Hyperparameter ; Vendor ; Computer science ; Support vector machine ; Artificial intelligence ; Machine learning ; Hyperparameter optimization ; Pattern recognition (psychology) ; Data mining Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Orla Williams | Ian Clark | Rachel L. Gomes | Tania Perehinec | Jon L. Hobman | Dov J. Stekel | Robert Hyde | Chris Dodds | Edward Lester
Source: The Science of The Total Environment (article, 2018-11-22)
Field: Materials Science — Materials Chemistry

Removal of copper from cattle footbath wastewater with layered double hydroxide adsorbents as a route to antimicrobial resistance mitigation on dairy farms Copper and zinc are routinely used in livestock antimicrobial footbaths in commercial farming. The footbath mix is a cost to farmers, and the disposal of spent footbath into slurry tanks leads to soil contamination, as well as the potential for antimicrobial metal resistance and co-selection. This study assesses the potential to mitigate a source of antimicrobial metal resistance in slurry tanks while recovering copper and zinc from spent cattle footbaths. This is the first study in literature to investigate the potential of recovering copper from cattle footbath solutions via any method. The sorbent, Ca<sub>2</sub>Al-EDTA Layered Double Hydroxides (LDH), were used to remove Cu<sup>2+</sup> from a Cu<sub>2</sub>SO<sub>4</sub>·5H<sub>2</sub>0 solution at different temperatures. The maximum Cu<sup>2+</sup> uptake from the Cu<sub>2</sub>SO<sub>4</sub>·5H<sub>2</sub>0 solution was 568 ± 88 mg g<sup>-1</sup>. Faster and higher equilibrium uptake was achieved by increasing the temperature of the solution. The sorbent was found to be effective in removing copper and zinc from a commercially available cattle footbath solution (filtered footbath solution Cu<sup>2+</sup> uptake 283 ± 11.05 mg g<sup>-1</sup>, Zn<sup>2+</sup> uptake 60 ± 0.05 mg g<sup>-1</sup>). Thus, this study demonstrates the opportunity for a completely novel and potentially economically beneficial method of mitigating antimicrobial resistance in agriculture and the environment, while also providing a new valuable copper and zinc waste stream for secondary metal production. Zinc ; Copper ; Slurry ; Antimicrobial ; Wastewater ; Sorbent ; Environmental science ; Manure ; Environmental chemistry ; Environmental engineering ; Waste management ; Chemistry ; Pulp and paper industry ; Adsorption ; Agronomy ; Biology Layered Double Hydroxides Synthesis and Applications ; Phosphorus and nutrient management ; Adsorption and biosorption for pollutant removal
Authors: Karl P. Chatelain | André Nicolle | Arij Ben Amara | Laurie Starck | L. Catoire
Source: Energy & Fuels (article, 2018-07-23)
Field: Chemistry — Analytical Chemistry

Structure–Reactivity Relationships in Fuel Stability: Experimental and Kinetic Modeling Study of Isoparaffin Autoxidation Liquid phase stability is a major concern in the transportation and the energy field where fuels, lubricants, and additives have to be stable from their production site to their application (engine, combustors). Although alkanes are major constituents of commercial fuels and well-documented solvents, their respective reactivities and selectivities in autoxidation are poorly understood. This experimental and modeling study aims at (i) enhancing the current knowledge on alkane autoxidation and (ii) reviewing and correcting the previously established structure reactivity relationships in alkane autoxidation. Experimentally, this study investigates the influence of branching [0–3] and temperature [373–433 K] on the autoxidation of alkanes using four octane isomers: n-octane (C8), 2-methylheptane (MH), 2,5-dimethylhexane (DMH), and the 2,2,4-trimethylpentane (TMP). Induction Period (IP) and qualitative species identification are used to characterize the autoxidation processes of alkanes. The present study also presents new detailed liquid-phase chemical mechanisms obtained with an automated reaction mechanism generator. Experimental results highlight a nonlinear effect of the paraffins branching on IP according to compound structure and similar oxidation products for both normal and branched paraffins. The four iso-octanes mechanisms reproduce fairly well the temperature and the branching effects on IP within a factor of 4 for high temperature range (T > 403 K). From rate-of-reaction and sensibility analyses, similarities in alkane autoxidation have been evidenced with notably the key role of peroxy radicals in both normal and branched alkane autoxidation. The origin of the structure–reactivity relations was confirmed from a kinetic point of view with the main role of the hydrogen type on the molecule. Finally, based on experimental results available in literature, an empirical relation involving simple descriptors (number of carbons, type of carbons, temperature) is proposed to estimate alkane stability. Autoxidation ; Alkane ; Chemistry ; Branching (polymer chemistry) ; Octane ; Reactivity (psychology) ; Organic chemistry ; Hydrocarbon ; Radical ; Photochemistry ; Computational chemistry Petroleum Processing and Analysis ; Free Radicals and Antioxidants ; Catalysis and Oxidation Reactions
Authors: Juan Ponce | Arturo Aquino | Borja Millán | José Manuel Andújar
Source: Sensors (article, 2018-09-03)
Field: Chemistry — Analytical Chemistry

Olive-Fruit Mass and Size Estimation Using Image Analysis and Feature Modeling This paper presents a new methodology for the estimation of olive-fruit mass and size, characterized by its major and minor axis length, by using image analysis techniques. First, different sets of olives from the varieties Picual and Arbequina were photographed in the laboratory. An original algorithm based on mathematical morphology and statistical thresholding was developed for segmenting the acquired images. The estimation models for the three targeted features, specifically for each variety, were established by linearly correlating the information extracted from the segmentations to objective reference measurement. The performance of the models was evaluated on external validation sets, giving relative errors of 0.86% for the major axis, 0.09% for the minor axis and 0.78% for mass in the case of the Arbequina variety; analogously, relative errors of 0.03%, 0.29% and 2.39% were annotated for Picual. Additionally, global feature estimation models, applicable to both varieties, were also tried, providing comparable or even better performance than the variety-specific ones. Attending to the achieved accuracy, it can be concluded that the proposed method represents a first step in the development of a low-cost, automated and non-invasive system for olive-fruit characterization in industrial processing chains. Thresholding ; Feature (linguistics) ; Artificial intelligence ; Mathematics ; Image processing ; Pattern recognition (psychology) ; Computer science ; Segmentation ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Date Palm Research Studies
Authors: Ying Wu | Yiming Tang | Laisheng Li | Peihong Liu | Xukai Li | Weirui Chen | Ying Xue
Source: Frontiers in Chemistry (article, 2018-02-07)
Field: Chemistry — Organic Chemistry

The Correlation of Adsorption Behavior between Ciprofloxacin Hydrochloride and the Active Sites of Fe-doped MCM-41 <b>HIGHLIGHTS</b> Fe incorporation significantly accelerated the adsorption of CPX on MCM-41.Fe leaching can be ignored when pH was higher than 4.0.pH played an important role in CPX adsorption on Fe-MCM-41.Co-effect of CPX and metal cations on Fe-MCM-41 was investigated. Fe-MCM-41s with various molar ratios of silicon to iron (20, 40, 80, and 160) were prepared to investigate adsorption properties of ciprofloxacin hydrochloride (CPX) in aqueous solutions. Fe-MCM-41s were characterized by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), nitrogen adsorption/desorption isotherms, and infrared spectroscopy (FT-IR). Effects of silicon-iron ratio, adsorbent dosage, pH, and temperature were conducted to explore the adsorption mechanism of CPX on Fe-MCM-41. The results showed that the introduction of iron facilitated the absorption quantity for CPX from 20.04 to 83.33 mg g<sup>-1</sup> at 120 min of reaction time, which was mainly attributed to surface complexation. The promotion of hydrophobic effect, electrostatic interactions, and π-π electron donor-acceptor interaction also played coordinate roles in the adsorption process. The experimental kinetic data followed both the pseudo-second-order and intra-particle diffusion models, while the adsorption isotherm data fit well to Freundlich model at high temperature. Thermodynamic study showed that the adsorption was spontaneous. Under the effect of electrostatic interaction, pH of the solution strongly affected CPX adsorption. Five representative metal cations (Ca, Cu, Ni, Pb, and Cd) were chosen to study the effects on CPX adsorption and their complexation. The inhibiting effect of metal cations on CPX adsorption was sequenced in the order of Cu > Ni > Pb > Cd > Ca, which followed the same order as the complexation stability constants between CPX and cations. The Fe-MCM-41 adsorbent possessed excellent reusability for 4 cycles use, suggesting a potential applicability of Fe-MCM-41 to remove CPX in water. Adsorption ; Chemistry ; Freundlich equation ; X-ray photoelectron spectroscopy ; Inorganic chemistry ; Aqueous solution ; Desorption ; Infrared spectroscopy ; Nuclear chemistry ; Physical chemistry ; Organic chemistry ; Chemical engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Iron oxide chemistry and applications
Authors: Eduardo A. Takara | Sirley V. Pereira | María L. Scala‐Benuzzi | Martín A. Fernández‐Baldo | Julio Raba | Germán A. Messina
Source: Talanta (article, 2018-11-30)
Field: Materials Science — Polymers and Plastics

Novel electrochemical sensing platform based on a nanocomposite of PVA/PVP/RGO applied to IgG anti- Toxoplasma gondii antibodies quantitation Vinyl alcohol ; Nanocomposite ; Graphene ; Chemistry ; Electrode ; Electrochemistry ; Polymer ; Fourier transform infrared spectroscopy ; Chemical engineering ; Toxoplasma gondii ; Amperometry ; Biosensor ; Nuclear chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Antibody Conducting polymers and applications ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Lode Daelemans | Wim Van Paepegem | Dagmar D’hooge | Karen De Clerck
Source: Advanced Functional Materials (article, 2018-12-13)
Field: Materials Science — Biomaterials

Excellent Nanofiber Adhesion for Hybrid Polymer Materials with High Toughness Based on Matrix Interdiffusion During Chemical Conversion Abstract One of the challenges for multiphase materials is the improvement of the interconnectivity of their separate phases. A promising route toward excellent adhesion is molecular interdiffusion, in which molecules are transferred to enable physical interaction. In the present work, a novel straightforward and direct method is developed to tune the adhesion between electrospun nanofibers and their matrix, starting from fundamental insights on molecular diffusion and considering in situ chemical formation of one of the polymer phases to effectively regulate interdiffusion. Proof‐of‐concept is provided for the adhesion of a thermoplastic phase (poly(ε‐caprolactone)) to a thermoset matrix (epoxy) during the cured‐induced formation of the latter. For isothermal curing, only an intermediate temperature (50 °C) allows the production of nanofiber hybrid materials with good adhesion between the constituents and preservation of the nanomorphology. Moreover, excellent adhesion properties are obtained in case a two‐step curing (25 °C/80 °C), or coaxial electrospinning (polyamide 6/poly(ε‐caprolactone)) toward core–shell nanomorphologies is applied. Improvements in toughness of the optimized interdiffused materials with G values over 600 J m −2 (up to 65% improvement) are recorded due to excellent bonding of the thermoplastic nanofibers with the matrix. Materials science ; Nanofiber ; Toughness ; Composite material ; Polymer ; Thermosetting polymer ; Curing (chemistry) ; Thermoplastic ; Adhesion ; Polyamide ; Chemical engineering Electrospun Nanofibers in Biomedical Applications ; Fiber-reinforced polymer composites ; Advanced Sensor and Energy Harvesting Materials
Authors: Yong Dong | Liqin Cao | Jing Li | Yongxia Yang | Jide Wang
Source: RSC Advances (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

Facile preparation of UiO-66 /PAM monoliths<i>via</i>CO<sub>2</sub>-in-water HIPEs and their applications A novel clean method to synthesis a composite monolith was developed. Given its amphiphilic property, UiO-66 can emulsify water and CO<sub>2</sub> to format a high internal phase emulsion (HIPE) under certain conditions. These UiO-66-emulsified Pickering HIPEs can be used as templates to prepare interconnected macroporous MOF/polymer composite monoliths. The effects of UiO-66 amount, cross-linking agent concentration, and CO<sub>2</sub>-water ratio on UiO-66/PAM structures were investigated. Then, the as-synthesized MOF/PAM composites were characterized by TGA, XRD, SEM, and FT-IR analyses, as well as rheological and DMA measurements. The results indicated that the composites are interconnected with hierarchical pores, and the diameter of the voids is 10-50 μm. The directly prepared monoliths exhibited relatively high stresses at 82% strain and recovered their shape quickly. The adsorption capacity of the composites for methylene blue (MB) is 50 mg g<sup>-1</sup> at a faster adsorption rate. The monoliths also exhibit underlying applications in edible oil-water separation. Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Liang Liu | Tingting Cao | Qiwei Zhang | Chongwei Cui
Source: Advances in Materials Science and Engineering (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Organic Phosphorus Compounds as Inhibitors of Corrosion of Carbon Steel in Circulating Cooling Water: Weight Loss Method and Thermodynamic and Quantum Chemical Studies Circulating cooling water plays an important role in industrial water use. In this study, the corrosion inhibition effects of PBTCA, HEDP, and ATMP organic phosphorus inhibitors were investigated using the weight loss method by varying the dosage of inhibitors, ClO 2 concentrations, and pH values on carbon steel in recirculating cooling water with a low concentration of ClO 2 solution. The results showed that the three corrosion inhibitors had a satisfactory corrosion inhibition effect and that corrosion inhibition efficiency is positively correlated with the concentration of organic phosphorus inhibitors and pH. The average corrosion inhibition efficiency of the three inhibitors was about 80% at the concentration of inhibitors = 35 mg/L, pH = 9.0, and the concentration of ClO 2 = 7.0 mg/L, of which the single‐phosphorus molecular corrosion inhibitor proved to be the best inhibitor. When the ClO 2 concentration was 7 mg/L, the corrosion inhibition efficiencies of the three corrosion inhibitors were relatively stable. Using the density functional theory (DFT) algorithm in the Gaussian 09 program, the optimization calculation was completed by the B3LYP/6‐31G (d, p) method at the microlevel. The molecular structures of the three organic phosphorus inhibitors and the number of phosphorus‐containing atoms were compared to the sustained‐release properties. Organic phosphorus inhibitors, as an electronic buffer, not only provided electrons but also received electrons. They formed a complex with iron and zinc ions in water in order to attach to the surface of the carbon steel and to alleviate corrosion. In addition, the adsorption with a metal surface followed the Langmuir adsorption isotherm. Materials science ; Corrosion ; Phosphorus ; Carbon steel ; Quantum chemical ; Carbon fibers ; Chemical engineering ; Inorganic chemistry ; Metallurgy ; Organic chemistry ; Composite material ; Molecule ; Composite number Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Thermal and Kinetic Analysis
Authors: Ye Yang | Luis A. Serrano | Stefan Guldin
Source: Langmuir (article, 2018-05-16)
Field: Materials Science — Materials Chemistry

A Versatile AuNP Synthetic Platform for Decoupled Control of Size and Surface Composition While a plethora of protocols exist for the synthesis of sub-10-nm gold nanoparticles (AuNPs), independent control over the size and surface composition remains restricted. This poses a particular challenge for systematic studies of AuNP structure-function relationships and the optimization of crucial design parameters. To this end, we report on a modular two-step approach based on the synthesis of AuNPs in oleylamine (OAm) followed by subsequent functionalization with thiol ligands and mixtures thereof. The synthesis of OAm-capped AuNPs enables fine-tuning of the core size in the range of 2-7 nm by varying the reaction temperature. The subsequent thiol-for-OAm ligand exchange allows a reliable generation of thiol-capped AuNPs with target surface functionality. The compatibility of this approach with a vast library of thiol ligands provides detailed control of the mixed ligand composition and solubility in a wide range of solvents ranging from water to hexane. This decoupled control over the AuNP core and ligand shell provides a powerful toolbox for the methodical screening of optimal design parameters and facile preparation of AuNPs with target properties. Oleylamine ; Nanotechnology ; Ligand (biochemistry) ; Nanoparticle ; Surface modification ; Thiol ; Modular design ; Materials science ; Combinatorial chemistry ; Colloidal gold ; Chemistry ; Computer science ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Huili Liu | Zhuxiu Zhang | Jihai Tang | Zhaoyang Fei | Qing Liu | Xian Chen | Mifen Cui | Xu Qiao
Source: Journal of Solid State Chemistry (article, 2018-07-31)
Field: Chemistry — Inorganic Chemistry

Quest for pore size effect on the catalytic property of defect-engineered MOF-808-SO4 in the addition reaction of isobutylene with ethylene glycol Ethylene glycol ; Isobutylene ; Ethylene ; Catalysis ; Selectivity ; Chemistry ; Yield (engineering) ; Ether ; Ligand (biochemistry) ; Polymer chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Copolymer ; Polymer Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Tracy M. Mattox | Jeffrey J. Urban
Source: Materials (review, 2018-12-05)
Field: Materials Science — Materials Chemistry

Tuning the Surface Plasmon Resonance of Lanthanum Hexaboride to Absorb Solar Heat: A Review While traditional noble metal (Ag, Au, and Cu) nanoparticles are well known for their plasmonic properties, they typically only absorb in the ultraviolet and visible regions. The study of metal hexaborides, lanthanum hexaboride (LaB₆) in particular, expands the available absorbance range of these metals well into the near-infrared. As a result, LaB₆ has become a material of interest for its energy and heat absorption properties, most notably to those trying to absorb solar heat. Given the growing popularity of LaB₆, this review focuses on the advances made in the past decade with respect to controlling the plasmonic properties of LaB₆ nanoparticles. This review discusses the fundamental structure of LaB₆ and explains how decreasing the nanoparticle size changes the atomic vibrations on the surface and thus the plasmonic absorbance band. We explain how doping LaB₆ nanoparticles with lanthanide metals (Y, Sm, and Eu) red-shifts the absorbance band and describe research focusing on the correlation between size dependent and morphological effects on the surface plasmon resonance. This work also describes successes that have been made in dispersing LaB₆ nanoparticles for various optical applications, highlighting the most difficult challenges encountered in this field of study. Absorbance ; Materials science ; Nanoparticle ; Surface plasmon resonance ; Plasmon ; Nanotechnology ; Localized surface plasmon ; Optoelectronics ; Optics ; Physics Nuclear Materials and Properties ; Quantum Dots Synthesis And Properties ; nanoparticles nucleation surface interactions
Authors: Adam Gorczyński | Dawid Marcinkowski | Maciej Kubicki | Marta Löffler | Maria Korabik | Mirosław Karbowiak | Piotr Wiśniewski | Czesław Rudowicz | Violetta Patroniak
Source: Inorganic Chemistry Frontiers (article, 2018-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New field-induced single ion magnets based on prolate Er(<scp>iii</scp>) and Yb(<scp>iii</scp>) ions: tuning the energy barrier<i>U</i><sub>eff</sub>by the choice of counterions within an N<sub>3</sub>-tridentate Schiff-base scaffold Counterions modulate the structure and magnetic properties of rarely observed high-coordinate SIM species. Prolate spheroid ; Ion ; Counterion ; Magnet ; Physics ; Field (mathematics) ; Chemistry ; Atomic physics ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications