jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hamed Afrash | Niloofar Nazeri | Parivash Davoudi | Reza Faridi‐Majidi | Hossein Ghanbari | M Steed | V Mukhatyar | C Valmikinathan | R Bellamkonda | N Nazeri | R Tajerian | Z Arabpour | M Hadjighassem | N Gheibi | M Manouchehrabadi | H Ghanbari | X Gu | F Ding | Y Yang | J Liu | P Davoudi | S Assadpour | M Derakhshan | J Ai | A Solouk | T Tunali-Akbay | M Kahraman | B Oktay | H pekci | N Kayaman-Apohan | W Li | Y Guo | H Wang | D Shi | C Liang | Z Ye | F Qing | J Gong | R Karimi | E Kijeska | M Prabhakaran | W Swieszkowski | K Kurzydlowski | S Ramakrishna | M Avadi | M Faramarzi | S Safarian | G Tavoosidana | M Khoshayand | A Amani | B Amanzadi | E Mirzaei | G Hassanzadeh | P Mahdaviani | S Boroumand | M Abdollahi | A Hosseinabdolghaffari | R Majidi | K Tajdini | A Shakeri | F Naijian | A Cooper | N Bhattarai | M Zhang | J Xie | M Macewan | S Willerth | X Li | D Moran | S Sakiyama-Elbert | Y Xia | B Lien | N Brown | S Ransom | B Lehrich | S Shahrestani | A Tafreshi | R Ransom | R Sahyouni | N Gomez | C Schmidt | Y Lu | S Chen | E Kijeska-Gawroska | T Bolek | M Bil | S Pan | Y Zhao | X Qiao | Z Qi | C Fu | W Kong | Q Liu
Source: Biointerface Research in Applied Chemistry (article, 2021-01-30)
Field: Materials Science — Biomaterials

Development of a Bioactive Scaffold based on NGF Containing PCL/Chitosan Nanofibers for Nerve Regeneration Nanofibers are used in a wide range of applications, including scaffolds for tissue engineering. Electrospinning is a promising technique to fabricate nanofibrous scaffolds capable of supporting cell attachment and growth. Nanofibers with biomimetic alignment could also guide neural cell growth and orientation of cell processes necessary for peripheral nerve regeneration. This study fabricated aligned nanofibers of polycaprolactone/chitosan (PCL/CS) scaffolds and immobilized nerve growth factor (NGF) on them via dopamine coating mediated bonds to confer bioactivity to the scaffold and support attachment and growth of PC12 cells. The results showed that PCL/CS nanofibrous scaffolds revealed appropriate mechanical and surface properties. Cells remained viable on the scaffolds, and surface-modified aligned nanofibrous scaffolds interacted better with the cells, inducing neural morphology and orientation. Immobilization of NGF via polydopamine (PD) on nanofibers' surface proved to be a proper method to enhance PC12 cell attachment and proliferation. Thus, this construct could potentially be used as a scaffold for peripheral nerve regeneration. Nanofiber ; Scaffold ; Neural tissue engineering ; Polycaprolactone ; Electrospinning ; Regeneration (biology) ; Materials science ; Tissue engineering ; Chitosan ; Biomedical engineering ; Nanotechnology ; Biophysics ; Chemistry ; Cell biology ; Composite material ; Polymer ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration ; Graphene and Nanomaterials Applications
Authors: Abdulgani Annaberdiyev | Guangming Wang | Cody Melton | M. Chandler Bennett | Luboš Mitáš
Source: Physical review. B./Physical review. B (article, 2021-05-21)
Field: Materials Science — Materials Chemistry

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an excellent consistency for extrapolated energies per atom in the thermodynamic limit for ground, excited, and ionized states. We have calculated the ground state cohesion energy with both systematic and statistical errors below $\ensuremath{\approx}0.05$ eV. The ground state exhibits a fixed-node error of only 1.3(2)% of the correlation energy, suggesting an unusually high accuracy of the corresponding single-reference trial wave function. We obtain a very good agreement between optical and quasiparticle gaps that affirms the marginal impact of excitonic effects. Our most accurate results for band gaps differ from the experiments by about 0.2 eV. This difference is assigned to a combination of residual finite-size and fixed-node errors. We have estimated the crystal Fermi level referenced to vacuum that enabled us to calculate the edges of valence and conduction bands in agreement with experiments. Quantum Monte Carlo ; Monte Carlo method ; Ground state ; Physics ; Excited state ; Quasiparticle ; Atomic physics ; Condensed matter physics ; Mathematics ; Statistics ; Superconductivity Electronic and Structural Properties of Oxides ; Advanced Chemical Physics Studies ; Semiconductor materials and devices
Authors: Viki Kumar Prasad | M. Hossein Khalilian | Alberto Otero‐de‐la‐Roza | Gino A. DiLabio
Source: Scientific Data (article, 2021-11-23)
Field: Chemistry — Organic Chemistry

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds We present an extensive and diverse dataset of bond separation energies associated with the homolytic cleavage of covalently bonded molecules (A-B) into their corresponding radical fragments (A<sup>.</sup>﻿ and B<sup>.</sup>﻿). Our dataset contains two different classifications of model structures referred to as "Existing" (molecules with associated experimental data) and "Hypothetical" (molecules with no associated experimental data). In total, the dataset consists of 4502 datapoints (1969 datapoints from the Existing and 2533 datapoints from the Hypothetical classes). The dataset covers 49 unique X-Y type single bonds (except H-H, H-F, and H-Cl), where X and Y are H, B, C, N, O, F, Si, P, S, and Cl atoms. All the reference data was calculated at the (RO)CBS-QB3 level of theory. The reference bond separation energies are non-relativistic ground-state energy differences and contain no zero-point energy corrections. This new dataset of bond separation energies (BSE49) is presented as a high-quality reference dataset for assessing and developing computational chemistry methods. Molecule ; Covalent bond ; Homolysis ; Chemistry ; Bond energy ; Sextuple bond ; Bond cleavage ; Computational chemistry ; Bond length ; Radical ; Bond order ; Organic chemistry Free Radicals and Antioxidants ; Advanced Chemical Physics Studies ; Machine Learning in Materials Science
Authors: Qinghan Yu | Yang Wang | Haoran Ye | Yequan Sheng | Yang Shi | Minglong Zhang | Wei Fan | Rui Yang | Changlei Xia | Shengbo Ge
Source: Applied Sciences (article, 2021-07-25)
Field: Materials Science — Polymers and Plastics

Preparation and Properties of Wood Plastic Composites with Desirable Features Using Poplar and Five Recyclable Plastic Wastes This study evaluated the mechanical and hydrophobic properties of wood plastic composites (WPC) prepared by the hot molding approach incorporating five different recycled plastics and poplar flour. The WPC showed excellent tensile strength (36.9 MPa) and flexural strength (44.7 MPa) associated with good hydrophobicity, and the excellent properties of WPC could be due to the application of hot pressing which improved the amount of hydroxyl groups and reduced the crystallinity of WPC. The WPC also revealed a strong and hydrostable structure and negligible emission of formaldehyde during the preparation process. Overall, the WPC could be used to substitute traditional wood-based panels as potential furniture material, hence achieving sustainable utilization of plastic wastes. Wood flour ; Wood-plastic composite ; Materials science ; Composite material ; Flexural strength ; Ultimate tensile strength ; Engineered wood ; Raw material ; Composite number ; Chemistry Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies
Authors: Wenbin Chen | Jianyu Jing | Cheng Wang Cheng Wang | Xiaoming Wang Xiaoming Wang | Steven M. Wise
Source: Communications in Computational Physics (article, 2021-12-05)
Field: Materials Science — Materials Chemistry

A Modified Crank-Nicolson Numerical Scheme for the Flory-Huggins Cahn-Hilliard Model In this paper we propose and analyze a second order accurate numerical scheme for the Cahn-Hilliard equation with logarithmic Flory Huggins energy potential. A modified Crank-Nicolson approximation is applied to the logarithmic nonlinear term, while the expansive term is updated by an explicit second order Adams-Bashforth extrapolation, and an alternate temporal stencil is used for the surface diffusion term. A nonlinear artificial regularization term is added in the numerical scheme, which ensures the positivity-preserving property, i.e., the numerical value of the phase variable is always between -1 and 1 at a point-wise level. Furthermore, an unconditional energy stability of the numerical scheme is derived, leveraging the special form of the logarithmic approximation term. In addition, an optimal rate convergence estimate is provided for the proposed numerical scheme, with the help of linearized stability analysis. A few numerical results, including both the constant-mobility and solution-dependent mobility flows, are presented to validate the robustness of the proposed numerical scheme. Cahn–Hilliard equation ; Mathematics ; Applied mathematics ; Logarithm ; Nonlinear system ; Numerical analysis ; Extrapolation ; Numerical stability ; Mathematical analysis ; Partial differential equation ; Physics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Block Copolymer Self-Assembly
Authors: Iman Tahmasbian | Helen M. Wallace | Tsvakai Gama | Shahla Hosseini Bai
Source: LWT (article, 2021-01-13)
Field: Chemistry — Analytical Chemistry

An automated non-destructive prediction of peroxide value and free fatty acid level in mixed nut samples Nut ; Peroxide value ; Macadamia nut ; Test set ; Hyperspectral imaging ; Mathematics ; Food science ; Artificial intelligence ; Chemistry ; Pattern recognition (psychology) ; Biological system ; Computer science ; Biology ; Engineering Spectroscopy and Chemometric Analyses ; Nuts composition and effects ; Meat and Animal Product Quality
Authors: Gabriel Michau | Chi-Ching Hsu | Olga Fink
Source: Sensors (article, 2021-03-19)
Field: Materials Science — Materials Chemistry

Interpretable Detection of Partial Discharge in Power Lines with Deep Learning Partial discharge (PD) is a common indication of faults in power systems, such as generators and cables. These PDs can eventually result in costly repairs and substantial power outages. PD detection traditionally relies on hand-crafted features and domain expertise to identify very specific pulses in the electrical current, and the performance declines in the presence of noise or of superposed pulses. In this paper, we propose a novel end-to-end framework based on convolutional neural networks. The framework has two contributions: First, it does not require any feature extraction and enables robust PD detection. Second, we devise the pulse activation map. It provides interpretability of the results for the domain experts with the identification of the pulses that led to the detection of the PDs. The performance is evaluated on a public dataset for the detection of damaged power lines. An ablation study demonstrates the benefits of each part of the proposed framework. Interpretability ; Deep learning ; Convolutional neural network ; Partial discharge ; Noise (video) ; Feature extraction ; Power (physics) ; Feature (linguistics) High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Power Transformer Diagnostics and Insulation
Authors: Eleonora Borello | Daniele Roncucci | Valentina Domenici
Source: Foods (article, 2021-08-15)
Field: Chemistry — Organic Chemistry

Study of the Evolution of Pigments from Freshly Pressed to ‘On-the-Shelf’ Extra-Virgin Olive Oils by Means of Near-UV Visible Spectroscopy Spectroscopic non-destructive methods have high potentialities as fast, cheap and easy-to-be-used approaches to address olive oil quality and authenticity. Based on previous research where near-UV Visible spectroscopy was used to investigate extra-virgin olive oils (EVOOs) and their main pigments' content (i.e., β-carotene, lutein, pheophytin a and pheophytin b), we have implemented the spectral deconvolution method in order to follow the EVOO's life, from 'freshly pressed' to 'on-the-shelf' EVOO samples at different storage time. In the first part of the manuscript, the new implemented deconvolution spectroscopic method aimed to quantify two additional pigments, namely chlorophyll a and chlorophyll b, is described and tested on 'ad hoc' samples with known concentrations of chlorophylls. The effect of light exposure and acidification was investigated to test the reliability and robustness of the spectral deconvolution. In the second part of the work, this approach was used to study the kinetic of pigments' degradation in several monocultivar fresh EVOO samples under optimal storage's conditions. The results here reported show that this spectroscopic deconvolution approach is a good method to study fresh EVOOs too; moreover, the proposed method revealed to be sensitive to detect eventual stresses of olive oil samples stored in not-good conditions. Pheophytin ; Olive oil ; Deconvolution ; Pigment ; Chlorophyll ; Chemistry ; Botany ; Food science ; Photosynthesis ; Optics ; Biochemistry ; Biology ; Physics Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Dye analysis and toxicity
Authors: Natasa P. Kalogiouri | Natalia Manousi | Dimitris Klaoudatos | Thomas Spanos | Vilson Topi | George A. Zachariadis
Source: Foods (article, 2021-02-07)
Field: Chemistry — Analytical Chemistry

Rare Earths as Authenticity Markers for the Discrimination of Greek and Turkish Pistachios Using Elemental Metabolomics and Chemometrics Pistachios are a nutritionally beneficial food source widely consumed all over the world. Pistachios exhibit high content of antioxidants, vitamins and other beneficial micronutrients, including nutrient elements and rare earth elements (REEs). Considering that the concentration of REEs depends on the climate and soil characteristics that vary among different geographical regions, REEs could constitute markers responsible for the geographical discrimination of this nut type. In this study, Greek pistachios with a protected designation of origin (PDO) label from Aegina Island and Fthiotida and Turkish pistachios from Adana were analyzed with inductively coupled plasma mass spectrometry (ICP-MS) to assess their REE profile. La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb were determined and quantified. The quantification results were further analyzed using the main effect plot, permutational analysis of variance (PERMANOVA), nonmetric multidimensional scaling (nMDS), principal component analysis (PCA) and hierarchical clustering (HCA) to investigate the similarities between the pistachios. A decision tree (DT) was developed for the classification of pistachios according to their geographical origin proving to be a promising and reliable tool for verifying the authenticity of food products on the basis of their REE profile. Chemometrics ; Principal component analysis ; Food science ; Rare earth ; Hierarchical clustering ; Micronutrient ; Inductively coupled plasma mass spectrometry ; Chemistry ; Environmental science ; Mass spectrometry ; Mathematics ; Mineralogy ; Cluster analysis ; Statistics ; Chromatography Heavy Metals in Plants ; Isotope Analysis in Ecology ; Heavy metals in environment
Authors: Chunxu Li | Jinghan Zhao | Yaoxiang Li | Yongbin Meng | Zheyu Zhang
Source: Forests (article, 2021-12-20)
Field: Chemistry — Analytical Chemistry

Modeling and Prediction of Soil Organic Matter Content Based on Visible-Near-Infrared Spectroscopy In order to explore the ever-changing law of soil organic matter (SOM) content in the forest of the Greater Khingan Mountains, a prediction model of the SOM content with a high accuracy and stability has been developed based on visible near-infrared (VIS-NIR) technology and multiple regression analysis. A total of 105 soil samples were collected from Cuifeng forest farm in Jagdaqi City, Greater Khingan Mountains region, Heilongjiang Province, China. Five classical preprocessing algorithms, including Savitzky−Golay convolution smoothing (S-G smoothing), standard normal variate transformation (SNV), multiplicative scatter correction (MSC), first derivative, second derivative, and the combinations of the above five methods were applied to the raw spectra. Wavelengths were optimized with five methods of competitive adaptive reweighted sampling (CARS), successive projections algorithm (SPA), uninformative variable elimination (UVE), synergy interval partial least square (SiPLS), and their combinations, and PLS models were developed accordingly. The results showed that when S-G smoothing is combined with SNV or MSC, both preprocessing strategies can improve the performance of the model. The prediction accuracy of SiPLS-PLS model and SiPLS-UVE-PLS model for the SOM content is higher than for other models, withan Rc2 of 0.9663 and 0.9221, RMSEC of 0.0645 and 0.0981, Rv2 of 0.9408 and 0.9270, and RMSEV of 0.0615 and 0.0683, respectively. The pretreatment strategies and characteristic variable selection methods used in this study could significantly improve the model performance and predicting efficiency. Smoothing ; Partial least squares regression ; Residual ; Sampling (signal processing) ; Mathematics ; Computer science ; Artificial intelligence ; Algorithm ; Statistics ; Filter (signal processing) Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Geochemistry and Geologic Mapping
Authors: L.S. Mendieta-Rodríguez | Luis Mario González Rodríguez | José Jarib Alcaraz‐Espinoza | Alicia E. Chávez-Guajardo | Juan C. Medina-Llamas
Source: Materials Today Communications (article, 2021-02-18)
Field: Materials Science — Polymers and Plastics

Synthesis and characterization of a polyurethane-polyaniline macroporous foam material for methyl orange removal in aqueous media Adsorption ; Materials science ; Polyurethane ; Polyaniline ; Aqueous solution ; Desorption ; Chemical engineering ; Methyl orange ; Polymerization ; Fourier transform infrared spectroscopy ; In situ polymerization ; Nuclear chemistry ; Composite material ; Polymer ; Organic chemistry ; Chemistry ; Catalysis Conducting polymers and applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal
Authors: Jie Zhu | Shuyan Zhang | Yujia Liu | Siqian Chen | Lin Li
Source: International Journal of Biological Macromolecules (article, 2021-11-25)
Field: Materials Science — Biomaterials

Modelling and assessment of plasticizer migration and structure changes in hydrophobic starch-based films Triacetin ; Amylose ; Starch ; Amylopectin ; Plasticizer ; Chemical engineering ; Chemistry ; Materials science ; Organic chemistry biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Thinh T. M. Bui | Linh T. T. Nguyen | Nha P. H. Pham | Cuong C. Tran | Loc Thai Nguyen | Nguyễn Anh Tiến | Hung Ngoc Nguyen | My V. Nguyen
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

A new approach for ultra-high adsorption of cationic methylene blue in a Zr-sulfonic-based metal–organic framework A series of Zr-sulfonic-based metal-organic frameworks have been synthesized by the solvothermal method, namely VNU-17 and VNU-23. Particularly, VNU-17 and VNU-23 adopt the sulfonate group (SO<sub>3</sub> <sup>-</sup>) moieties densely packed within their structure, which can efficiently uptake MB<sup>+</sup> from wastewater. The maximum adsorption capacity for MB<sup>+</sup> onto VNU-23 is up to 1992 mg g<sup>-1</sup> at pH = 7, which is more than five times that of activated carbon and possesses the highest value among all the reported MOF materials. In addition, VNU-23 retains the adsorption uptake of MB for at least five cycles. The adsorption isotherms and kinetic studies reveal that MB<sup>+</sup> dye adsorption onto VNU-23 fits a Langmuir isotherm and the pseudo second order kinetic model. Furthermore, the ultra-high adsorption capacity of VNU-23 for MB dye can be accounted for by the suitable pore/channel size together with electrostatic attraction and π-π interactions. These results indicate that VNU-23 can be utilized as a promising candidate for removing MB<sup>+</sup> from an aqueous medium. Cationic polymerization ; Methylene blue ; Adsorption ; Metal-organic framework ; Metal ; Sulfonic acid ; Chemistry ; Materials science ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Magnetism in coordination complexes
Authors: Toyin Omojola | Andrew J. Logsdail | A.C. van Veen | Stefan A. F. Nastase
Source: Physical Chemistry Chemical Physics (review, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

A quantitative multiscale perspective on primary olefin formation from methanol The formation of the first C-C bond and primary olefins from methanol over zeolite and zeotype catalysts has been studied for over 40 years. Over 20 mechanisms have been proposed for the formation of the first C-C bond. In this quantitative multiscale perspective, we decouple the adsorption, desorption, mobility, and surface reactions of early species through a combination of vacuum and sub-vacuum studies using temporal analysis of products (TAP) reactor systems, and through studies with atmospheric fixed bed reactors. These results are supplemented with density functional theory calculations and data-driven physical models, using partial differential equations, that describe the temporal and spatial evolution of species. We consider the effects of steam, early degradation species, and product masking due to the inherent autocatalytic nature of the process, which all complicate the observation of the primary olefin(s). Although quantitative spectroscopic determination of the lifetimes, surface mobility, and reactivity of adspecies is still lacking in the literature, we observe that reaction barriers are competitive with adsorption enthalpies and/or activation energies of desorption, while facile diffusion occurs in the porous structures of the zeolite/zeotype catalysts. Understanding the various processes allows for quantitative evaluation of their competing energetics, which leads to molecular insights as to what governs the catalytic activity during the conversion of methanol to primary olefins over zeolite/zeotype catalysts. Catalysis ; Chemistry ; Olefin fiber ; Methanol ; Zeolite ; Autocatalysis ; Desorption ; Adsorption ; Primary (astronomy) ; Diffusion ; Chemical engineering ; Chemical physics ; Physical chemistry ; Computational chemistry ; Thermodynamics ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science