jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali Dehbi | Younes Dehmani | Dison S.P. Franco | Hind Omari | Jordana Georgin | Younes Brahmi | Kaoutar Elazhari | Mohammed Messaoudi | Imane Aadnan | Taibi Lamhasni | Awad A. Alrashdi | Abdelaziz Abdallaoui | Sadik Abouarnadasse | Adil Lamini
Source: Molecules (article, 2024-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Statistical Physics Approach to Understanding the Adsorption of Methylene Blue onto Cobalt Oxide Nanoparticles The production of cobalt oxide nanoparticles and their use in the adsorption of methylene blue (MB) from solution is described in the paper. The X-ray diffraction patterns show that the synthesized cobalt oxide nanoparticles have a crystalline cubic structure. The study of the adsorption of methylene blue onto the cobalt oxide nanoparticles involved determining the contact time and initial concentration of the adsorption of MB on the adsorbent. The kinetics of adsorption were analyzed using two kinetic models (pseudo-first order and pseudo-second order), and the pseudo-second-order model was found to be the most appropriate for describing the behavior of the adsorption. This study indicates that the MLTS (monolayer with the same number of molecules per site) model is the most suitable model for describing methylene blue/cobalt oxide systems, and the parameter values help to further understand the adsorption process with the steric parameters. Indicating that methylene blue is horizontally adsorbed onto the surface of the cobalt oxide, which is bonded to two different receptor sites. Regarding the temperature effect, it was found that the adsorption capacity increased, with the experimental value ranging from 313.7 to 405.3 mg g<sup>-1</sup>, while the MLTS predicted 313.32 and 408.16 mg g<sup>-1</sup>. From the thermodynamic functions, high entropy was found around 280 mg L<sup>-1</sup> concentration. For all concentrations and temperatures examined, the Gibbs free energy and enthalpy of adsorption were found to be negative and positive, respectively, suggesting that the system is spontaneous and endothermic. According to this study's findings, methylene blue adsorption onto cobalt oxide nanoparticles happens via the creation of a monolayer, in which the same amount of molecules are adsorbed at two distinct locations. The findings shed light on the methylene blue adsorption process onto cobalt oxide nanoparticles, which have a variety of uses, including the remediation of wastewater. Adsorption ; Methylene blue ; Enthalpy ; Cobalt ; Cobalt oxide ; Gibbs free energy ; Monolayer ; Nanoparticle ; Endothermic process ; Oxide ; Materials science ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Nanotechnology ; Physics ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Gizeaddis Lamesgin Simegn | Phillip Zhe Sun | Jinyuan Zhou | Mina Kim | Ravinder Reddy | Zhongliang Zu | Moritz Zaiß | Nirbhay N. Yadav | Richard A.E. Edden | Peter C.M. van Zijl | Linda Knutsson
Source: NMR in Biomedicine (review, 2024-11-12)
Field: Materials Science — Materials Chemistry

Motion and magnetic field inhomogeneity correction techniques for chemical exchange saturation transfer (CEST) MRI: A contemporary review Chemical exchange saturation transfer (CEST) magnetic resonance imaging (MRI) has emerged as a powerful imaging technique sensitive to tissue molecular composition, pH, and metabolic processes in situ. CEST MRI uniquely probes the physical exchange of protons between water and specific molecules within tissues, providing a window into physiological phenomena that remain invisible to standard MRI. However, given the very low concentration (millimolar range) of CEST compounds, the effects measured are generally only on the order of a few percent of the water signal. Consequently, a few critical challenges, including correction of motion artifacts and magnetic field (B<sub>0</sub> and B<sub>1</sub> <sup>+</sup>) inhomogeneities, have to be addressed in order to unlock the full potential of CEST MRI. Motion, whether from patient movement or inherent physiological pulsations, can distort the CEST signal, hindering accurate quantification. B<sub>0</sub> and B<sub>1</sub> <sup>+</sup> inhomogeneities, arising from scanner hardware imperfections, further complicate data interpretation by introducing spurious variations in the signal intensity. Without proper correction of these confounding factors, reliable analysis and clinical translation of CEST MRI remain challenging. Motion correction methods aim to compensate for patient movement during (prospective) or after (retrospective) image acquisition, reducing artifacts and preserving data quality. Similarly, B<sub>0</sub> and B<sub>1</sub> <sup>+</sup> inhomogeneity correction techniques enhance the spatial and spectral accuracy of CEST MRI. This paper aims to provide a comprehensive review of the current landscape of motion and magnetic field inhomogeneity correction methods in CEST MRI. The methods discussed apply to saturation transfer (ST) MRI in general, including semisolid magnetization transfer contrast (MTC) and relayed nuclear Overhauser enhancement (rNOE) studies. Magnetization transfer ; Nuclear magnetic resonance ; Magnetic resonance imaging ; Magnetic field ; Saturation (graph theory) ; Physics ; Chemistry ; Computational physics ; Radiology ; Medicine Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Magnetism in coordination complexes
Authors: Henning Windeck | Fabian Berger | Joachim Sauer
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI We investigate the adsorption of water molecules in the zeolite H-MFI at isolated Brønsted acid sites (BAS) for loadings of 1, 2, and 3 H<sub>2</sub>O/BAS. We consider two approaches to the O<sub>3</sub>Al-O(H)-Si sites: the Brønsted-type approach of H<sub>2</sub>O to the acidic proton and the Lewis-type approach to the aluminium atom of the AlO<sub>4</sub> tetrahedron. From the twelve crystallographically inequivalent framework sites for Al, a representative set of six active site positions is chosen. For them, we calculate CCSD(T)-quality adsorption energies at MP2-quality adsorption structures for different approaches, 48 in total. The Brønsted-type approach is favoured for most cases but the Lewis-type approach has similar stability for some framework positions. We predict heats of adsorption per molecule ranging from 60 to 76, 56 to 65, and 56 to 64 kJ mol<sup>-1</sup> for loadings of 1, 2, and 3 H<sub>2</sub>O/BAS, respectively. For 1 H<sub>2</sub>O/BAS, the experimental result (70 kJ mol<sup>-1</sup>) falls into the range of our predictions, whereas for 2 and 3 H<sub>2</sub>O/BAS, the measured adsorption heats per molecule (74 and 70 kJ mol<sup>-1</sup>, respectively) are larger than our predictions. For 2 H<sub>2</sub>O/BAS, the ion-pair structure generated by proton transfer to the water dimer competes with the neutral adsorption complex. The DFT adsorption energies (PBE+D2) deviate significantly from the CCSD(T)-quality reference energies, by up to 25 kJ mol<sup>-1</sup> for 1 H<sub>2</sub>O/BAS, 25 kJ mol<sup>-1</sup> per H<sub>2</sub>O for 2 H<sub>2</sub>O/BAS, and 18 kJ mol<sup>-1</sup> per H<sub>2</sub>O for 3 H<sub>2</sub>O/BAS. Specifically, PBE+D2 overstabilises the ion-pair structure, <i>i.e.</i> in many cases the PBE+D2 error is much larger for ionic than for neutral adsorption structures. Zeolite ; Protonation ; Adsorption ; Brønsted–Lowry acid–base theory ; Density functional theory ; Wave function ; Chemistry ; Computational chemistry ; Thermodynamics ; Physical chemistry ; Chemical physics ; Physics ; Catalysis ; Organic chemistry ; Quantum mechanics Zeolite Catalysis and Synthesis ; Advanced Chemical Physics Studies ; Advanced Physical and Chemical Molecular Interactions
Authors: Arman Moussavi | Subhadeep Pal | Zhenghao Wu | Sinan Keten
Source: The Journal of Chemical Physics (article, 2024-04-04)
Field: Materials Science — Polymers and Plastics

Characterizing the shear response of polymer-grafted nanoparticles Grafting polymer chains to the surface of nanoparticles overcomes the challenge of nanoparticle dispersion within nanocomposites and establishes high-volume fractions that are found to enable enhanced material mechanical properties. This study utilizes coarse-grained molecular dynamics simulations to quantify how the shear modulus of polymer-grafted nanoparticle (PGN) systems in their glassy state depends on parameters such as strain rate, nanoparticle size, grafting density, and chain length. The results are interpreted through further analysis of the dynamics of chain conformations and volume fraction arguments. The volume fraction of nanoparticles is found to be the most influential variable in deciding the shear modulus of PGN systems. A simple rule of mixture is utilized to express the monotonic dependence of shear modulus on the volume fraction of nanoparticles. Due to the reinforcing effect of nanoparticles, shortening the grafted chains results in a higher shear modulus in PGNs, which is not seen in linear systems. These results offer timely insight into calibrating molecular design parameters for achieving the desired mechanical properties in PGNs. Volume fraction ; Materials science ; Nanoparticle ; Polymer ; Shear modulus ; Shear (geology) ; Shear rate ; Modulus ; Dynamic mechanical analysis ; Molecular dynamics ; Composite material ; Nanotechnology ; Rheology ; Chemistry ; Computational chemistry Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Material Dynamics and Properties
Authors: Jinfeng Wang | Yuhang Chu | Guoqing Chen | Minyi Zhao | Jizhuang Wu | Ritao Qu | Zhentao Wang
Source: Plant Phenomics (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Characterization and Identification of NPK Stress in Rice Using Terrestrial Hyperspectral Images Due to nutrient stress, which is an important constraint to the development of the global agricultural sector, it is now vital to timely evaluate plant health. Remote sensing technology, especially hyperspectral imaging technology, has evolved from spectral response modes to pattern recognition and vegetation monitoring. This study established a hyperspectral library of 14 NPK (nitrogen, phosphorus, potassium) nutrient stress conditions in rice. The terrestrial hyperspectral camera (SPECIM-IQ) collected 420 rice stress images and extracted as well as analyzed representative spectral reflectance curves under 14 stress modes. The canopy spectral profile characteristics, vegetation index, and principal component analysis demonstrated the differences in rice under different nutrient stresses. A transformer-based deep learning network SHCFTT (SuperPCA-HybridSN-CBAM-Feature tokenization transformer) was established for identifying nutrient stress patterns from hyperspectral images while being compared with classic support vector machines, 1D-CNN (1D-Convolutional Neural Network), and 3D-CNN. The total accuracy of the SHCFTT model under different modeling strategies and different years ranged from 93.92% to 100%, indicating the positive effect of the proposed method on improving the accuracy of identifying nutrient stress in rice. Hyperspectral imaging ; Characterization (materials science) ; Identification (biology) ; Stress (linguistics) ; Environmental science ; Remote sensing ; Mathematics ; Biology ; Botany ; Geology ; Materials science ; Nanotechnology Spectroscopy and Chemometric Analyses ; GABA and Rice Research ; Rice Cultivation and Yield Improvement
Authors: Yu‐Xiao Shi | Ya‐Jiao Zhu | Zhi‐Gang Qian | Xiao‐Xia Xia
Source: Advanced Functional Materials (article, 2024-08-27)
Field: Materials Science — Biomaterials

Artificial Spider Silk Materials: From Molecular Design, Mesoscopic Assembly, to Macroscopic Performances Abstract Spider silk is one of the strongest and toughest fibrous materials available in nature. Its superior properties make it a good candidate for applications in various fields ranging from protective body armor to scaffolds for medical implants. However, harvesting a substantial amount of natural spider silk remains challenging because spiders cannot be easily bred. With the development of synthetic biology and its integration with materials science, considerable research has been directed toward engineering and production of synthetic spider silk materials. Here the study overviews general strategies on molecular design, mesoscopic assembly, and macroscopic regulation of artificial spider silk materials. The insights into the correlation between silk protein sequences, mesoscopic assemblies, and macroscopic material properties are provided for guiding de novo design and engineering of next‐generation spider silk materials. This review also emphasizes the challenges and future perspectives for advancing the translational research on these designer functional materials for diverse applications. Mesoscopic physics ; Materials science ; Spider silk ; SILK ; Nanotechnology ; Polymer science ; Spider ; Composite material ; Condensed matter physics ; Physics Silk-based biomaterials and applications ; Surface Modification and Superhydrophobicity ; Metal and Thin Film Mechanics
Authors: Paula Rodriguez-Lejarraga | Sara Martín-Iglesias | Andrea Moneo‐Corcuera | Adai Colom | Lorena Redondo‐Morata | Marina I. Giannotti | V. I. Petrenko | Irene Monleón-Guinot | Manuel Mata | Unai Silván | S. Lanceros‐Méndez
Source: Acta Biomaterialia (article, 2024-06-29)
Field: Materials Science — Surfaces, Coatings and Films

The surface charge of electroactive materials governs cell behaviour through its effect on protein deposition Materials science ; Deposition (geology) ; Surface charge ; Surface (topology) ; Charge (physics) ; Composite material ; Nanotechnology ; Chemical engineering ; Engineering ; Physical chemistry ; Chemistry Polymer Surface Interaction Studies ; Microfluidic and Bio-sensing Technologies ; Neuroscience and Neural Engineering
Authors: Alessio Cappelli | Sirio Cividino | Veronica Redaelli | Gianluca Tripodi | Gilda Aiello | Salvatore Velotto | Mauro Zaninelli
Source: Agriculture (review, 2024-07-16)
Field: Chemistry — Analytical Chemistry

Applying Spectroscopies, Imaging Analyses, and Other Non-Destructive Techniques to Olives and Extra Virgin Olive Oil: A Systematic Review of Current Knowledge and Future Applications Given its huge economic, nutritional, and social value, extra virgin olive oil (EVOO) is an essential food. This flagship product of the countries bordering the Mediterranean basin is one of the most frauded products worldwide. Although traditional chemical analyses have demonstrated to be reliable tools for olive drupes and EVOO quality assessment, they present several drawbacks; the urgent need for fast and non-destructive techniques thus motivated this review. Given the lack of comprehensive reviews in the literature, our first aim was to summarize the current knowledge regarding applying spectroscopies, imaging analyses, and other non-destructive techniques to olives and EVOO. The second aim was to highlight the most innovative and futuristic applications and outline the future research prospects within this strategic production chain. With respect to olive drupes, the most interesting results were obtained using RGB imaging and NIR spectroscopy, particularly using portable NIR devices and specific digital cameras for in-field or in-mill monitoring. Nevertheless, it is important to highlight that RGB imaging and NIR spectroscopy need to be integrated with flesh hardness measurements, given the higher reliability of this parameter compared to olive skin color. Finally, with respect to EVOO, although several useful applications of visible imagining, UV–Visible, NIR, and Mid-Infrared spectroscopies have been found, the online monitoring of EVOO quality using NIR spectroscopy strikes us as being the most interesting technique for improving the EVOO production chain in the near future. Olive oil ; Current (fluid) ; Biochemical engineering ; Biology ; Engineering ; Food science ; Electrical engineering Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Habeeb Abolaji Babatunde | Joseph M. Collins | Rianat Olabisi Lukman | Rose Saxton | Tim Andersen | Owen M. McDougal
Source: Foods (article, 2024-01-03)
Field: Chemistry — Analytical Chemistry

SVR Chemometrics to Quantify β-Lactoglobulin and α-Lactalbumin in Milk Using MIR Protein content variation in milk can impact the quality and consistency of dairy products, necessitating access to in-line real time monitoring. Here, we present a chemometric approach for the qualitative and quantitative monitoring of β-lactoglobulin and α-lactalbumin, using mid-infrared spectroscopy (MIR). In this study, we employed Hotelling T2 and Q-residual for outlier detection, automated preprocessing using nippy, conducted wavenumber selection with genetic algorithms, and evaluated four chemometric models, including partial least squares, support vector regression (SVR), ridge, and logistic regression to accurately predict the concentrations of β-lactoglobulin and α-lactalbumin in milk. For the quantitative analysis of these two whey proteins, SVR performed the best to interpret protein concentration from 197 MIR spectra originating from 42 Cornell University samples of preserved pasteurized modified milk. The R<sup>2</sup> values obtained for β-lactoglobulin and α-lactalbumin using leave one out cross-validation (LOOCV) are 92.8% and 92.7%, respectively, which is the highest correlation reported to date. Our approach introduced a combination of preprocessing automation, genetic algorithm-based wavenumber selection, and used Optuna to optimize the framework for tuning hyperparameters of the chemometric models, resulting in the best chemometric analysis of MIR data to quantitate β-lactoglobulin and α-lactalbumin to date. Chemometrics ; Lactalbumin ; Partial least squares regression ; Whey protein ; Feature selection ; Cross-validation ; Linear discriminant analysis ; Mathematics ; Support vector machine ; Chemistry ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Chromatography ; Statistics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Identification and Quantification in Food
Authors: S. M. Mousavi Safavi | Mohammad Outokesh | Naser Vosoughi | Amin Yahyazadeh | Aghil Mohammadi | Mohammad Amin Kiani | Seyed Sajad Jabalamelian
Source: Scientific Reports (article, 2024-10-27)
Field: Materials Science — Materials Chemistry

Preparation and characterization of a new Gd2O3-epoxy composite for neutron shielding applications The current study aims to introduce a new polymeric composite consisting of epoxy resin as the matrix and gadolinium oxide (Gd<sub>2</sub>O<sub>3</sub>) as the neutron adsorption ingredient. The shielding performance of the composite was assessed by neutron attenuation experiments with an Am-Be source and polyethylene moderator. The results of these experiments showed an appreciable agreement with the Monte Carlo simulations. Other characteristics of the composite, including mechanical strength, thermal stability, microtexture, and its chemical compositions, were examined using standard tensile test, thermogravimetric analysis, X-ray diffraction, scanning electron microscopy, static light scattering analyses, and Fourier-transform infrared spectroscopy (FTIR). The results indicated that the new composites offer appreciable neutron absorption properties so that samples with 0.5%, 2%, 5%, and 10% Gd<sub>2</sub>O<sub>3</sub> content could reduce the neutron beam intensity by 54%, 63%, 66%, and 70% at a thickness of 4 cm. Materials science ; Composite material ; Fourier transform infrared spectroscopy ; Composite number ; Thermogravimetric analysis ; Epoxy ; Neutron ; Ultimate tensile strength ; Neutron scattering ; Scanning electron microscope ; Chemical engineering ; Nuclear physics Radiation Shielding Materials Analysis ; Graphite, nuclear technology, radiation studies ; Nuclear Physics and Applications
Authors: Nashaita Y. Patrawalla | Ravi Raj | Vida Nazar | Vipuil Kishore
Source: Tissue Engineering Part B Reviews (review, 2024-01-16)
Field: Materials Science — Biomaterials

Magnetic Alignment of Collagen: Principles, Methods, Applications, and Fiber Alignment Analyses Anisotropically aligned collagen scaffolds mimic the microarchitectural properties of native tissue, possess superior mechanical properties, and provide the essential physicochemical cues to guide cell response. Biofabrication methodologies to align collagen fibers include mechanical, electrical, magnetic, and microfluidic approaches. Magnetic alignment of collagen was first published in 1983 but widespread use of this technique was hindered mainly due to the low diamagnetism of collagen molecules and the need for very strong tesla-order magnetic fields. Over the last decade, there is a renewed interest in the use of magnetic approaches that employ magnetic particles and low-level magnetic fields to align collagen fibers. In this review, the working principle, advantages, and limitations of different collagen alignment techniques with special emphasis on the magnetic alignment approach are detailed. Key findings from studies that employ high-strength magnetic fields and the magnetic particle-based approach to align collagen fibers are highlighted. In addition, the most common qualitative and quantitative image analyses methods to assess collagen alignment are discussed. Finally, current challenges and future directions are presented for further development and clinical translation of magnetically aligned collagen scaffolds. Magnetic field ; Materials science ; Biofabrication ; Magnetic nanoparticles ; Magnetic tweezers ; Diamagnetism ; Nanotechnology ; Fiber ; Collagen fiber ; Computer science ; Biomedical engineering ; Tissue engineering ; Chemistry ; Composite material ; Physics ; Engineering ; Molecule ; Anatomy ; Biology Electrospun Nanofibers in Biomedical Applications
Authors: Qi Zhao | Yinhu Pan | Yankai Xiong | Ping Xu | Qianyun Sun | He-Mei Yin | Fumin Xue
Source: ACS Omega (article, 2024-03-31)
Field: Materials Science — Materials Chemistry

Solubility, Thermodynamic Parameters, and Dissolution Properties of 17-α Hydroxyprogesterone in 13 Pure Solvents The static gravimetric method was used to measure the solubility of 17-α hydroxyprogesterone (OHP) in 13 pure solvents ranging from 278.15 to 323.15 K. The results indicate that the experimental solubility of OHP increases with increasing temperature. The experimental solubility data were correlated by the selected van't Hoff model, λ<i>h</i> model, modified Apelblat model, Yaws model, and nonrandom two-liquid (NRTL) model. The fitting results show that the Yaws model can give better correlation results by fitting 13 different pure solvent systems. Based on the NRTL equation, the thermodynamic analysis of solubility data showed that the mixing process was spontaneous. The Hansen solubility parameters (HSPs) and solvent effect were applied to explore these solubility characteristics. Finally, the thermodynamic properties Δ<sub>sol</sub><i>H</i>°, Δ<sub>sol</sub><i>S</i>°, Δ<sub>sol</sub><i>G</i>°, %ξ<sub>H</sub>, and %ξ<sub>TS</sub> were calculated by the van't Hoff model equation. The results showed that Δ<sub>sol</sub><i>H</i>°, Δ<sub>sol</sub><i>S</i>°, and Δ<sub>sol</sub><i>G</i>° are all positive values, indicating that the dissolution of OHP in the selected solvent is an endothermic reaction with increasing entropy. Non-random two-liquid model ; Solubility ; Dissolution ; Thermodynamics ; Chemistry ; Endothermic process ; Solvent ; Gravimetric analysis ; Molar solubility ; Activity coefficient ; Physical chemistry ; Aqueous solution ; Organic chemistry ; Adsorption ; Physics Crystallization and Solubility Studies ; Phase Equilibria and Thermodynamics ; nanoparticles nucleation surface interactions