jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Ali Asaad | Mohammad Ismail | Nur Hafizah A. Khalid | Ghasan Fahim Huseien | Pandian Bothi Raja
Source: Jurnal Teknologi (article, 2018-08-21)
Field: Materials Science — Materials Chemistry

ELAEIS GUINEENSIS LEAVES EXTRACTS AS ECO-FRIENDLY CORROSION INHIBITOR FOR MILD STEEL IN HYDROCHLORIC ACID This manuscript presents a study on a green corrosion inhibitor extracted from Elaeis guineensis (EG) leaves for mild steel (MS) exposed to acidic condition. Weight loss measurement was conducted at various temperatures to investigate the corrosion inhibitive behaviour of the aqueous extract in 1 M HCl solution. Results demonstrated that both inhibition efficiency (η%) and surface coverage (θ) had increased with increasing inhibitor concentration, but decreased with increasing temperature. After immersion for 72 h, the inhibition efficiency were between 60.48% at 319 K and 73.81% at 298 K. Adsorption of extract onto the MS surface was shown to obey Langmuir’s adsorption isotherm while the free energy value (𝝙Gads) indicated that the adsorption was characteristic of physisorption. Formation of a protective film onto the metal surface was substantiated by SEM and EDX analyses. The study demonstrated that EG leaves is a potential metal corrosion inhibitor in acidic condition. Adsorption ; Corrosion ; Hydrochloric acid ; Elaeis guineensis ; Physisorption ; Corrosion inhibitor ; Aqueous solution ; Langmuir adsorption model ; Metal ; Chemistry ; Nuclear chemistry ; Carbon steel ; Metallurgy ; Materials science ; Inorganic chemistry ; Palm oil ; Organic chemistry ; Food science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Material Properties and Failure Mechanisms
Authors: Ibrahim Chamseddine | Hermann B. Frieboes | Michael Kokkolaras
Source: Scientific Reports (article, 2018-12-05)
Field: Materials Science — Biomaterials

Design Optimization of Tumor Vasculature-Bound Nanoparticles Nanotherapy may constitute a promising approach to target tumors with anticancer drugs while minimizing systemic toxicity. Computational modeling can enable rapid evaluation of nanoparticle (NP) designs and numerical optimization. Here, an optimization study was performed using an existing tumor model to find NP size and ligand density that maximize tumoral NP accumulation while minimizing tumor size. Optimal NP avidity lies at lower bound of feasible values, suggesting reduced ligand density to prolong NP circulation. For the given set of tumor parameters, optimal NP diameters were 288 nm to maximize NP accumulation and 334 nm to minimize tumor diameter, leading to uniform NP distribution and adequate drug load. Results further show higher dependence of NP biodistribution on the NP design than on tumor morphological parameters. A parametric study with respect to drug potency was performed. The lower the potency of the drug, the bigger the difference is between the maximizer of NP accumulation and the minimizer of tumor size, indicating the existence of a specific drug potency that minimizes the differential between the two optimal solutions. This study shows the feasibility of applying optimization to NP designs to achieve efficacious cancer nanotherapy, and offers a first step towards a quantitative tool to support clinical decision making. Potency ; Biodistribution ; Avidity ; Drug ; Parametric statistics ; Nanoparticle ; Distribution (mathematics) ; Computer science ; Mathematical optimization ; Mathematics ; Chemistry ; In vivo ; Nanotechnology ; Materials science ; Pharmacology ; Medicine ; Biology ; Antigen ; Immunology ; Statistics ; In vitro ; Biotechnology Nanoparticle-Based Drug Delivery ; Mathematical Biology Tumor Growth ; Radiation Therapy and Dosimetry
Authors: Hui Chen | Bin Chen | Daoli Lu
Source: Scientific Reports (article, 2018-09-07)
Field: Chemistry — Analytical Chemistry

A novel method for detection of camellia oil adulteration based on time-resolved emission fluorescence In this study, time-resolved emission fluorescence (TRES) combined with chemometrics was developed and employed for adulteration analysis of camellia oil. TRES was first decomposed by parallel factors analysis (PARAFAC). Next, an artificial neural network (ANN) model was built for the adulteration analysis. A linear range of 5-50%, a limit of detection (LOD) of 3% and root mean square error of prediction (RMSEP) values lower than 3% were achieved. Compared with the steady-state measurement, easy access to the information from fluorophores of low concentration was shown to be an intrinsic advantage of the time-resolved measurement; this advantageous characteristic was helpful for optimizing adulteration analysis. It was demonstrated that TRES combined with chemometrics was a simple, rapid and non-intrusive method for adulteration analysis of vegetable oil. Chemometrics ; Detection limit ; Biological system ; Camellia ; Fluorescence ; Chromatography ; Analytical Chemistry (journal) ; Vegetable oil ; Chemistry ; Computer science ; Food science ; Optics ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Souha H. Youssef | Maha A. Hegazy | Dalia Mohamed | Amr M. Badawey
Source: Chemistry Central Journal (article, 2018-06-01)
Field: Chemistry — Analytical Chemistry

Analysis of paracetamol, pseudoephedrine and cetirizine in Allercet Cold® capsules using spectrophotometric techniques Paracetamol (PAR), Pseudoephedrine hydrochloride (PSE) and cetirizine dihydrochloride (CET) is a ternary mixture that composes tablets which are popular for the relief of flu in Egypt. The spectra of the drugs were overlapped and no spectrophotometric methods were reported to resolve the mixture. This research proposes four spectrophotometric methods that are efficient and require water only as a solvent. The first method was ratio subtraction-ratio difference method (RSDM) where PAR was initially removed from the mixture by ratio subtraction and determined at 292.4 nm, then PSE and CET were quantified by subtracting the amplitudes of their ratio spectra between 257.0 and 230.0 nm for PSE and between 228.0 and 257.0 nm for CET. The second method was derivative ratio spectra-zero crossing (DRZC) which was based on determining both PSE and CET from the zero-crossing points of the first and third derivative of their ratio spectra at 252.0 and 237.0 nm, respectively while PAR was determined using its first derivative at 292.4 nm. Moreover, the ternary mixture was resolved using successive derivative ratio (SDR) method where PAR, PSE and CET were determined at 310.2, 257.0 and 242.4 nm, respectively. The fourth proposed method was pure component contribution algorithm (PCCA) which was applied to quantify the drugs at their λ<sub>max</sub>. Recovery percentages for RSDM were 100.7 ± 1.890, 99.69 ± 0.8400 and 99.38 ± 1.550; DRZC were 101.8 ± 0.8600, 99.04 ± 1.200 and 98.95 ± 1.300; SDR were 101.9 ± 1.060, 99.59 ± 1.010 and 100.2 ± 0.6300; PCCA were 101.6 ± 1.240, 99.10 ± 0.5400 and 100.4 ± 1.800 for PAR, PSE and BRM; respectively. The suggested methods were effectively applied to analyze laboratory prepared mixtures and their combined dosage form. Pseudoephedrine ; Cetirizine ; Chemistry ; Ternary operation ; Derivative (finance) ; Chromatography ; Analytical Chemistry (journal) ; Second derivative ; Mathematics ; Ephedrine ; Computer science ; Pharmacology ; Medicine Analytical Methods in Pharmaceuticals ; Antibiotics Pharmacokinetics and Efficacy ; Pesticide Residue Analysis and Safety
Authors: Liu Ai | Gang Li | Zhigang Fu | Yang Guan | Ling Lin
Source: Scientific Reports (article, 2018-05-29)
Field: Chemistry — Analytical Chemistry

Non-linearity correction in NIR absorption spectra by grouping modeling according to the content of analyte To correct the non-linearity caused by light scattering in quantitative analysis with near infrared absorption spectra, a new modeling analysis method was proposed: grouping modeling according to the content of analyte. In this study, we tested the proposed method for non-invasive detection of human hemoglobin (Hb) based on dynamic spectrum (DS). We compared the prediction performance of the proposed method with non-grouping modeling method. Experimental results showed that the root mean square error of the prediction set (RMSEP) by the proposed method was reduced by 9.96% and relative standard deviation of the prediction set (RSDP) was reduced by 4.73%. The results demonstrated that the proposed method could reduce the effects of non-linearity on the composition analysis by spectroscopy. This research provides a new method for correcting the non-linearity stemming from light scattering. And the proposed method will accelerate the pace of non-invasive detection of blood components into clinical application. Analyte ; Linearity ; Content (measure theory) ; Absorption (acoustics) ; Spectral line ; Analytical Chemistry (journal) ; Computer science ; Materials science ; Chemistry ; Chromatography ; Mathematics ; Physics Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Thibaud Maimbourg | Mauro Sellitto | Guilhem Semerjian | Francesco Zamponi
Source: SciPost Physics (article, 2018-06-26)
Field: Materials Science — Materials Chemistry

Generating dense packings of hard spheres by soft interaction design Packing spheres efficiently in large dimension d <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>d</mml:mi> </mml:math> is a particularly difficult optimization problem. In this paper we add an isotropic interaction potential to the pure hard-core repulsion, and show that one can tune it in order to maximize a lower bound on the packing density. Our results suggest that exponentially many (in the number of particles) distinct disordered sphere packings can be efficiently constructed by this method, up to a packing fraction close to 7 \, d \, 2^{-d} <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:mn>7</mml:mn> <mml:mspace width="0.167em"/> <mml:mi>d</mml:mi> <mml:mspace width="0.167em"/> <mml:msup> <mml:mn>2</mml:mn> <mml:mrow> <mml:mo>−</mml:mo> <mml:mi>d</mml:mi> </mml:mrow> </mml:msup> </mml:mrow> </mml:math> . The latter is determined by solving the inverse problem of maximizing the dynamical glass transition over the space of the interaction potentials. Our method crucially exploits a recent exact formulation of the thermodynamics and the dynamics of simple liquids in infinite dimension. Atomic packing factor ; SPHERES ; Isotropy ; Dimension (graph theory) ; Inverse ; Simple (philosophy) ; Hard spheres Material Dynamics and Properties ; Optimization and Packing Problems ; Pickering emulsions and particle stabilization
Authors: Erik Andries | John H. Kalivas | Anit Gurung
Source: Journal of Chemometrics (article, 2018-10-01)
Field: Chemistry — Analytical Chemistry

Sample and feature augmentation strategies for calibration updating Abstract Calibration updating—transfer and/or maintenance—has historically been implemented using a simple but effective technique: in addition to primary samples, include a small number of secondary samples and weight them. It would be beneficial if these classical weighting techniques could be enhanced. Moreover, it would be ideal if we could only use secondary spectra without reference measurements. In this paper, we examine multiple calibration updating scenarios involving unlabeled and labeled secondary spectra. First, we propose three new updating approaches involving sample augmentation whereby unlabeled secondary spectra are used to construct an “undesirable” subspace. This subspace is then used to steer the model vector away from a spectroscopically undesirable solution. Second, we propose two new feature augmentation approaches using labeled secondary samples. These three approaches involves the sum of two model vectors, a dedicated primary model vector plus a perturbation vector, that can accommodate new secondary samples. We rigorously vet the proposed approaches across two near‐infrared (NIR) data sets and across multiple data splits. Out of all of the approaches examined, one feature augmentation approach provides improved results compared with existing approaches, and one sample augmentation approach utilizing only unlabeled secondary spectra appears promising. Weighting ; Subspace topology ; Calibration ; Feature (linguistics) ; Pattern recognition (psychology) ; Computer science ; Feature vector ; Sample (material) ; Artificial intelligence ; Mathematics ; Algorithm ; Chemistry ; Statistics ; Chromatography ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Argyrios Karatrantos | Yao Koutsawa | Philippe Dúbois | Nigel Clarke | Martin Kröger
Source: Polymers (article, 2018-09-10)
Field: Materials Science — Polymers and Plastics

Miscibility and Nanoparticle Diffusion in Ionic Nanocomposites We investigate the effect of various spherical nanoparticles in a polymer matrix on dispersion, chain dimensions and entanglements for ionic nanocomposites at dilute and high nanoparticle loading by means of molecular dynamics simulations. The nanoparticle dispersion can be achieved in oligomer matrices due to the presence of electrostatic interactions. We show that the overall configuration of ionic oligomer chains, as characterized by their radii of gyration, can be perturbed at dilute nanoparticle loading by the presence of charged nanoparticles. In addition, the nanoparticle's diffusivity is reduced due to the electrostatic interactions, in comparison to conventional nanocomposites where the electrostatic interaction is absent. The charged nanoparticles are found to move by a hopping mechanism. Miscibility ; Nanocomposite ; Materials science ; Nanoparticle ; Diffusion ; Ionic bonding ; Chemical engineering ; Nanotechnology ; Composite material ; Thermodynamics ; Chemistry ; Polymer ; Organic chemistry ; Ion Polymer Nanocomposites and Properties ; Material Dynamics and Properties ; Polymer crystallization and properties
Authors: Andrey E. Krauklis | Ilo Dreyer
Source: Open Chemistry (article, 2018-02-24)
Field: Materials Science — Materials Chemistry

A Simplistic Preliminary Assessment of Ginstling-Brounstein Model for Solid Spherical Particles in the Context of a Diffusion-Controlled Synthesis Abstract Wet precipitation (WP) is a diffusion-controlled synthesis method, which is often used for synthesizing such compounds as hydroxyapatite (HAp). Since the process is limited by diffusion, the choice of a diffusion model becomes a critical aspect. In this simplistic assessment for a preliminary evaluation of the diffusion model applicability, the Ginstling-Brounstein (GB) equation is chosen and analyzed for the case of spherical particles. The nominal kinetic constant K is a parameter in GB model which describes diffusion and is related to the effective molecular diffusivity. When the value of K is known, it becomes possible to predict the required time to achieve desired conversion and design the synthesis accordingly. The GB model is assessed mathematically using simulations, a parametric study and Yates analysis (2 n factorial design). Parameters chosen for a preliminary study are in the range of characteristic values for a laboratory-scale WP synthesis of HAp and are thus representative for the application of the model to practice. It should be noted that the analysis is simplistic and is meant to provide only preliminary information for future research, requiring experimental validation. Diffusion ; Context (archaeology) ; Parametric statistics ; Factorial experiment ; Diffusion equation ; Computer science ; Thermal diffusivity ; Diffusion process ; Fick's laws of diffusion ; Parametric model ; Thermodynamics ; Materials science ; Mathematics ; Physics ; Engineering ; Statistics ; Innovation diffusion Thermal and Kinetic Analysis ; Bone Tissue Engineering Materials ; Orthopaedic implants and arthroplasty
Authors: Stanislav Kurajica | Iva Minga | Roko Blažic | Katarina Mužina | Petra Tominac
Source: Athens Journal of Sciences (article, 2018-02-22)
Field: Chemistry — Organic Chemistry

Adsorption and Degradation Kinetics of Methylene Blue on As-prepared and Calcined Titanate Nanotubes Titanate nanotubes were prepared by hydrothermal synthesis, followed by Titanate nanotubes were prepared by hydrothermal synthesis, followed by proton exchange, and calcined at 250C for 2h. The properties of prepared nanotubes were investigated with field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), adsorption-desorption N 2 isotherms and UV-Vis diffuse reflectance spectroscopy (DRS). As-prepared sample displayed strongly aggregated nanotubes with crystal structure of H 2 Ti 2 O 5 H 2 O. Calcination yielded with loss of interlayer water and partial transformation of nanotubes to anatase phase. Adsorption and photocatalytic decomposition of methylene blue, used as a model pollutant, on as-prepared and calcined titanate nanotubes have been studied. It was established that calcination at 250C for 2h improves the adsorption and photocatalytic properties of titanate nanotubes. It was shown that pseudo-second-order model was the most appropriate to describe adsorption of methylene blue on titanate nanotubes. Affinity toward methylene blue of 48.45mg g -1 and 95.24mg g -1 has been established for as-prepared and calcined titanate nanotubes, while equilibrium adsorption was attained in 120min. Adsorption process is controlled by intraparticle diffusion and surface sorption in both samples, but the contribution of surface sorption is greater for the calcined sample. The pseudo-first-order kinetic is an acceptable model for photocatalytic dye degradation process on titanate nanotubes. It was shown that the calcination slightly increased the photocatalytic activity of titanate nanotubes. Methylene blue ; Kinetics ; Calcination ; Degradation (telecommunications) ; Adsorption ; Chemical engineering ; Materials science ; Titanate ; Chemistry ; Photocatalysis ; Organic chemistry ; Catalysis ; Composite material ; Ceramic ; Computer science Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Ziheng Bai | Kui Xiao | Pengfei Dong | Chaofang Dong | Dan Wei | Xiaogang Li
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Effect of iron ion diffusion on the corrosion behavior of carbon steels in soil environment The corrosion behavior of metal materials in soil environments has been intensively studied recently. Even so, the detailed corrosion mechanisms remain elusive, especially regarding the role of metal ions. In this study, we investigated the effect of ion diffusion on the corrosion processes of carbon steel <i>via</i> scanning electron microscopy (SEM), <i>in situ</i> laser Raman spectroscopy and scanning Kelvin probe (SKP). It was found that the Fe<sup>3+</sup> diffusion was a key factor to the corrosion rate, as well as the formation of corrosion products. Typically, the corrosion products suppressed the diffusion of ions to the surface of carbon steels, and thus the cation diffusion coefficient played a significant role in formation processes of corrosion products, which furthermore affected the corrosion processes of the carbon steels. Corrosion ; Diffusion ; Materials science ; Carbon fibers ; Metallurgy ; Metal ; Ion ; Carbon steel ; Environmental chemistry ; Chemical engineering ; Chemistry ; Composite material ; Engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Kevin Olsson | Kyongmo An | Xiaoqin Li
Source: Journal of Physics D Applied Physics (article, 2018-02-08)
Field: Materials Science — Materials Chemistry

Magnon and phonon thermometry with inelastic light scattering Abstract Spin caloritronics investigates the interplay between the transport of spin and heat. In the spin Seebeck effect, a thermal gradient across a magnetic material generates a spin current. A temperature difference between the energy carriers of the spin and lattice subsystems, namely the magnons and phonons, is necessary for such thermal nonequilibrium generation of spin current. Inelastic light scattering is a powerful method that can resolve the individual temperatures of magnons and phonons. In this review, we discuss the thermometry capabilities of inelastic light scattering for measuring optical and acoustic phonons, as well as magnons. A scattering spectrum offers three temperature sensitive parameters: frequency shift, linewidth, and integrated intensity. We discuss the temperatures measured via each of these parameters for both phonon and magnons. Finally, we discuss inelastic light scattering experiments that have examined the magnon and phonon temperatures in thermal nonequilibrium which are particularly relevant to spin caloritronic phenomena. Magnon ; Inelastic scattering ; Phonon ; Quasielastic scattering ; Physics ; Condensed matter physics ; Scattering ; Inelastic neutron scattering ; Light scattering ; Quasielastic neutron scattering ; Optics ; Ferromagnetism Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Optical properties and cooling technologies in crystalline materials
Authors: Ankit Gupta | Vladislav Kulitcki | Bengü Tas Kavakbasi | Yulia Buranova | Jörg Neugebauer | Gerhard Wilde | Tilmann Hickel | Sergiy V. Divinski
Source: Physical Review Materials (article, 2018-07-09)
Field: Materials Science — Materials Chemistry

Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys The formation of precipitates in metallic alloys is determined by a two-way chemomechanical coupling. While the dependence on solute diffusion is apparent, the opposite effect, namely the impact of nanoprecipitates on the diffusion, is highlighted in the present paper. Using severe plastic deformation and post-deformation annealing of an Al-based alloy, different microstructures and sizes of ${\mathrm{Al}}_{3}\mathrm{Sc}$-based nanoprecipitates are produced. The enhanced diffusion along grain boundaries in the so-called C-type kinetic regime is used as a probe to ensure a well-defined distance of the diffusion path from the precipitates and to prohibit their evolution during measurements. Tracer measurements with the radioisotope $^{57}\mathrm{Co}$ reveal a remarkable nonmonotonic dependence of the diffusion rates on the annealing temperature. It has been fully explained by an ab initio informed phenomenological model that considers the elastic stress around the coherent and noncoherent precipitates. Materials science ; Annealing (glass) ; Grain boundary ; Alloy ; Diffusion ; Grain boundary diffusion coefficient ; Condensed matter physics ; Thermodynamics ; Crystallographic defect ; Atomic diffusion ; Microstructure ; Chemical physics ; Crystallography ; Metallurgy ; Physics ; Chemistry Microstructure and mechanical properties ; Intermetallics and Advanced Alloy Properties ; High Temperature Alloys and Creep