jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ayesha Kausar | Ishaq Ahmad | Osamah Aldaghri | Khalid Hassan Ibnaouf | M. H. Eisa | Тран Дай Лам
Source: Nanocomposites (article, 2024-04-16)
Field: Materials Science — Biomaterials

Cutting-edge green nanoclay nanocomposites—fundamentals and technological opportunities for packaging, dye removal, and biomedical sectors Nanoclays (layered silicates) have been applied as effective reinforcements for range of natural and synthetic polymeric matrices. Recent research has turned toward design and exploration of green nanocomposites using green polymers and nanoclay nanofillers. This state-of-the-art comprehensive overview debates design and performance prospects of green nanoclay nanocomposites. In this regard, numerous green polymers like poly(lactic acid), poly(vinyl alcohol), natural rubber, cellulose, starch, etc. have been considered. The effectiveness of green nanoclay nanocomposites has been analyzed through microscopic, electrical, mechanical, thermal, adsorption, and biomedical properties and wide span of applications such as packaging, dye removal, and biomedical sectors. Packaging based on cellulose/montmorillonite had very low water vapor transmission rate of 43 g/m 2 .day, whereas poly(lactic acid)/cellulose/montmorillonite packaging performed better with high water vapor transmission rate of 512-1861 g/m 2 .day. Poly(vinyl alcohol)/Cloisite Na possess optimum water vapor transmission rate of 533 g/m 2 .day. Nanocellulose/nanoclay packagings have also been found ideal due to low water vapor permeability (6.3-13.3 g.lm/m 2 .day.kPa) and oxygen permeability (0.07 cm 3 lm/m 2 .day.kPa) values. In dye removal applications, poly (ethylene glycol)/montmorillonite revealed optimum dye adsorption capacities of 190-237 mg/g, where chitosan/montmorillonite had high dye adsorption capacity of 446.43 mg/g. Poly(lactic acid)/modified Cloisite 20 A systems also own high dye adsorption efficiency of 97%. Poly(E-caprolactone) and poly(vinyl alcohol) systems with montmorillonite nanoclay have effective drug delivery, tissue engineering, and wound healing applications. Furthermore, dielectric, mechanical, non-flammability, and self-extinguishing features of cellulose/montmorillonite nanocomposite systems have been reported. Future of these nanomaterials definitely relies on innovative design, facile fabrication strategies, and overcoming related challenges. Montmorillonite ; Vinyl alcohol ; Nanocomposite ; Materials science ; Chemical engineering ; Adsorption ; Cellulose ; Food packaging ; Polymer ; Nanocellulose ; Polyvinyl alcohol ; Heat deflection temperature ; Polymer chemistry ; Composite material ; Chemistry ; Ultimate tensile strength ; Organic chemistry ; Izod impact strength test biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Peter Kerres | Riccardo Mazzarello | Oana Cojocaru‐Mirédin | Matthias Wuttig
Source: physica status solidi (a) (article, 2024-04-09)
Field: Materials Science — Materials Chemistry

Growth of Textured Chalcogenide Thin Films and Their Functionalization through Confinement A number of chalcogenides show a remarkable portfolio of properties, which enables a plethora of applications including thermoelectric power generation and phase change material (PCM)‐based information storage. PCMs exhibit fast and reversible switching between two (typically, amorphous and crystalline) states, characterized by different optical and electrical properties. In the last decade, textured chalcogenide thin films have been investigated to develop a better understanding of structure – property relationships, improve material performance and understand how these properties change upon reducing film thickness. In this review, the present knowledge concerning the textured growth is summarized, focusing on films of GeTe, Sb 2 Te 3 , and GeSbTe compounds. In particular, the impact of different deposition methods, substrate surface modifications, and methods to influence film formation is reviewed. In the second part of this review, confinement effects are discussed. Surprisingly pronounced changes in atomic arrangement, that affect film properties, and device performance are presented. These changes are attributed to the unconventional bonding mechanism in these chalcogenides coined metavalent bonding, which is trongly affected by the confinement. Bonding becomes covalent‐like in the two‐dimensional limit, whereas Metavalent Bonding emerges for thicker films, where electron delocalization is increased This explains the pronounced property changes with film thickness. Chalcogenide ; Surface modification ; Materials science ; Thin film ; Nanotechnology ; Chalcogenide glass ; Optoelectronics ; Chemical engineering ; Engineering Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Alireza Dolatyari | Mohammad Ahmady | Alireza Kazemi
Source: Scientific Reports (article, 2024-10-01)
Field: Chemistry — Analytical Chemistry

A novel mathematical model for modeling viscosity and temperature relationship for dead oils Viscosity is crucial in subsurface and surface transport, used in engineering domains like heat transfer and pipeline design. However, measurements are limited, necessitating predictive viscosity relationships. Existing models lack precision or pertain to limited fluids, and accurately forecasting dead oil viscosity remains challenging due to errors. The study presents a mathematical algorithm to accurately estimate viscosity values in hydrocarbon fluids. It uses a robust non-linear regression technique to establish a reliable relationship between fluid viscosity and temperature within a specific temperature range. The algorithm is applied to extra-heavy to light crude oil samples from Iranian oilfields, revealing viscosity values ranging from 0.29 cp to 5328.74 cp within a dataset of 243 viscosity data points. After modeling each of these five fluids, the highest values obtained for the maximum absolute error and relative error are related to the fluid with an API gravity of 12.92. The maximum absolute error and relative error for this fluid sample are 1.25 cp and 6.04%, respectively. The algorithm offers acceptable precision in outcome models, even with limited training data, demonstrating its effectiveness in training models with less than 30% of available data. Moreover, these models end up with a near-unity coefficient of determination in testing data, reaffirming their proficiency at reflecting empirical data with remarkable accuracy. Viscosity ; Computer science ; Thermodynamics ; Physics Petroleum Processing and Analysis ; Phase Equilibria and Thermodynamics ; Enhanced Oil Recovery Techniques
Authors: Lorenzo Varrassi | Peitao Liu | Cesare Franchini
Source: Physical Review Materials (article, 2024-02-07)
Field: Materials Science — Materials Chemistry

Quasiparticle and excitonic properties of monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> ${\mathrm{SrTiO}}_{3}$ is one of the most studied transition metal oxides. Recently, a breakthrough was achieved with the fabrication of freestanding ${\mathrm{SrTiO}}_{3}$ ultrathin films down to the monolayer limit. However, the many-body effects on the quasiparticle and optical properties of monolayer ${\mathrm{SrTiO}}_{3}$ remain unexplored. Using state-of-the-art many-body perturbation theory in the GW approximation combined with the Bethe-Salpeter equation, we study the quasiparticle band structure, optical, and excitonic properties of monolayer ${\mathrm{SrTiO}}_{3}$. We show that quasiparticle corrections significantly alter the band-structure topology; however, the widely used diagonal ${\mathrm{G}}_{0}{\mathrm{W}}_{0}$ approach yields unphysical band dispersions. The correct band dispersions are restored only by taking into account the off-diagonal elements of the self-energy. The optical properties are studied both in the optical limit and for finite momenta by computing the electron energy loss spectra. We find that the imaginary part of two-dimensional polarizability at the long wavelength limit is dominated by three strongly bound excitonic peaks and the direct optical gap is associated to a bright exciton state with a large binding energy of 0.93 eV. We discuss the character of the excitonic peaks via the contributing interband transitions and reveal that the lowest bound excitonic state becomes dark for finite momenta along $\mathrm{\ensuremath{\Gamma}}\ensuremath{-}M$, while the other two excitonic peaks disperse to higher energies and eventually merge for momenta close to $M$. Quasiparticle ; Physics ; Exciton ; Monolayer ; Condensed matter physics ; Band gap ; Materials science ; Binding energy ; Atomic physics ; Nanotechnology Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Zhijun Jiang | Zhenlong Zhang | Charles Paillard | Hongjun Xiang | Laurent Bellaiche
Source: Physical review. B./Physical review. B (preprint, 2024-08-05)
Field: Materials Science — Materials Chemistry

Strain-induced bent domains in ferroelectric nitrides Ferroelectric nitrides have emerged as promising semiconductor materials for modern electronics. However, their domain structures and associated properties are basically unknown, despite their potential to result in optimized or new phenomena. Density functional theory calculations are performed to investigate the effect of epitaxial strain on multidomains of (Al, Sc)N nitride systems and to compare it with the monodomain case. The multidomain systems are predicted to have five strain-induced regions, to be denoted as Regions I to V, respectively. Each of these regions is associated with rather different values or behaviors of physical properties such as axial ratio, polarizations, internal parameters, bond lengths, etc. Of particular interest is the prediction of bent domains under compressive strain extending beyond $\ensuremath{-}5.5$%, which indicates that domain walls may play a key role in the mechanical failure properties of these systems. Interestingly, such bending induces the creation of a finite in-plane polarization (in addition to out-of-plane dipoles) due to geometric and symmetry considerations. Strikingly too, the bent domains have lower energy than the wurtzite monodomains and have atomically sharp boundaries. Our findings may pave the way for domain-wall engineering in ferroelectric nitrides. Superlattice ; Nitride ; Ferroelectricity ; Materials science ; Condensed matter physics ; Nanotechnology ; Optoelectronics ; Physics ; Dielectric Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Advanced ceramic materials synthesis
Authors: Saimei Nie | W. K. Gao | Shasha Liu | Mo Li | Tao Li | Jing Ren | Siyao Ren | Jian Wang
Source: Frontiers in Sustainable Food Systems (article, 2024-09-12)
Field: Chemistry — Analytical Chemistry

Hyperspectral imaging combined with deep learning models for the prediction of geographical origin and fungal contamination in millet Millet is one of the major coarse grain crops in China. Its geographical origin and Fusarium fungal contamination with ergosterol and deoxynivalenol have a direct impact on food quality, so the rapid prediction of the geographical origins and fungal toxin contamination is essential for protecting market fairness and consumer rights. In this study, 600 millet samples were collected from twelve production areas in China, and traditional algorithms such as random forest (RF) and support vector machine (SVM) were selected to compare with the deep learning models for the prediction of millet geographical origin and toxin content. This paper firstly develops a deep learning model (wavelet transformation-attention mechanism long short-term memory, WT-ALSTM) by combining hyperspectral imaging to achieve the best prediction effect, the wavelet transformation algorithm effectively eliminates noise in the spectral data, while the attention mechanism module improves the interpretability of the prediction model by selecting spectral feature bands. The integrated model (WT-ALSTM) based on selected feature bands achieves optimal prediction of millet origin, with its accuracy exceeding 99% on both the training and prediction datasets. Meanwhile, it achieves optimal prediction of ergosterol and deoxynivalenol content, with the coefficient of determination values exceeding 0.95 and residual predictive deviation values reaching 3.58 and 3.38 respectively, demonstrating excellent model performance. The above results suggest that the combination of hyperspectral imaging with a deep learning model has great potential for rapid quality assessment of millet. This study provides new technical references for developing portable and rapid hyperspectral imaging inspection technology for on-site assessment of agricultural product quality in the future. Hyperspectral imaging ; Contamination ; Remote sensing ; Environmental science ; Geography ; Biology ; Ecology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Smart Agriculture and AI
Authors: Lu Liu | Tian Luo | Xiaoju Kuang | Xiaoqian Wan | Xinhua Liang | Gaoming Jiang | Honglian Cong | Haijun He
Source: eXPRESS Polymer Letters (article, 2024-01-01)
Field: Materials Science — Biomaterials

Analysis and optimization of electrospinning parameters for fabricating thermoplastic polyurethanes (TPU) nanofibers by response surface methodology Thermoplastic polyurethanes (TPU) have attracted increasing attention due to their excellent flexibility, chemical stability, processability and greenness.The traditional processes generally limit them to civil and industrial applications, but electrospun TPU nanofibers with high porosity, high specific surface area and superior mechanical properties are promising in emerging fields.TPU nanofibers' properties are affected by various electrospinning parameters, such as solution concentration, applied voltage, flow rate and rotational speed.Thus, 29 sets of experiments were designed here by the efficient and low-cost response surface methodology (RSM).The analysis of variance (ANOVA) revealed that the model agrees well with experimental results, and solution concentration is the most crucial parameter affecting nanofibers' morphology and diameter.Based on it, the impacts of solution concentration and orientation on the mechanical properties of the TPU nanofiber membrane were investigated.Benefiting from the stress transfer and network deformation, the TPU nanofiber membranes parallel to the collection direction possessed the highest stress strength (23.71MPa), while the nanofiber membranes vertical showed the widest strain range (485%).This study provides useful guidance for the preparation of high-performance TPU nanofibers, contributing to expanding its applicability in emerging fields such as biomedical, filtration and separation, and flexible sensing. Materials science ; Thermoplastic polyurethane ; Electrospinning ; Nanofiber ; Composite material ; Thermoplastic ; Response surface methodology ; Polymer science ; Polymer ; Elastomer ; Computer science Electrospun Nanofibers in Biomedical Applications ; Polymer composites and self-healing ; Conducting polymers and applications
Authors: Xu Liu | Zhihua Yang | Shilie Pan
Source: Journal of Applied Physics (article, 2024-03-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A perspective on deep-ultraviolet nonlinear optical materials Deep ultraviolet (DUV) nonlinear optical (NLO) crystals have important applications in lithography, microfabrication, and high-resolution photoelectric spectrometer. In recent years, significant progress has been made in both the theoretical design and experimental research of DUV NLO crystals. This review aims to offer a comprehensive perspective on exploring a new generation of DUV NLO materials. First, we summarize various computer-aided strategies for crystal structure design and emphasize their significant role in advancing the discovery of DUV NLO materials. Then, we outline several representative DUV crystals of experimental synthesis. Finally, we discuss the future prospects for exploring new generations of DUV NLO materials. We believe that employing data-driven, computer-aided methods to explore DUV NLO materials will help address the current challenges in the field of DUV NLO materials research. The close integration of calculation and experimentation will unlock new opportunities. Ultraviolet ; Nonlinear optical ; Materials science ; Perspective (graphical) ; Nonlinear optics ; Nonlinear system ; Optics ; Optoelectronics ; Physics ; Computer science ; Quantum mechanics ; Artificial intelligence Crystal Structures and Properties ; Photorefractive and Nonlinear Optics ; Nonlinear Optical Materials Research
Authors: Min Yang | Hongyan Mu | Jiaan Gao | Zhen Qi | Xiaonan Wang | Xiaotong Guan | Hui Li | Bo Li
Source: Molecules (article, 2024-06-06)
Field: Materials Science — Materials Chemistry

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions DFT and TD-DFT were used in this article to investigate the effects of different substitutions at multiple sites on the photophysical mechanism of bis-HBX in the gas phase. Four different substitution modes were selected, denoted as A<sub>1</sub> (X=Me, Y=S), A<sub>2</sub> (X=OMe, Y=S), B<sub>1</sub> (X=Me, Y=NH), and C<sub>1</sub> (X=Me, Y=O). The geometric parameters proved that the IHBs enhanced after photoexcitation, which was conducive to promote the ESIPT process. Combining the analysis of the PECs, it was revealed that the bis-HBX molecule underwent the ESIPT process, and the ease of the ESIPT process was in the order of A<sub>1</sub> > A<sub>2</sub>> B<sub>1</sub> > C<sub>1</sub>. In particular, the TICT process in A<sub>1</sub> and B<sub>1</sub> promoted the occurrence of the ESIPT process. In addition, the IC process was identified, particularly in C<sub>1</sub>. Meanwhile, the calculation of fluorescence lifetime and fluorescence rate further confirmed that A<sub>1</sub> was the most effective fluorescent probe molecule. This theoretical research provides an innovative theoretical reference for regulating ESIPT reactions and optimizing fluorescent probe molecules. Fluorescence ; Photoexcitation ; Molecule ; Photochemistry ; Chemistry ; Excitation ; Optics ; Physics ; Organic chemistry Luminescence and Fluorescent Materials ; Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research
Authors: Yuanning Zhai | Jun Wang | Lei Zhou | Xincheng Zhang | Yun Ren | Hengnian Qi | Chu Zhang
Source: Journal of the Science of Food and Agriculture (article, 2024-09-02)
Field: Chemistry — Analytical Chemistry

Simultaneously predicting <scp>SPAD</scp> and water content in rice leaves using hyperspectral imaging with deep multi‐task regression and transfer component analysis Compared with the original model, good and differentiated results were obtained for the models using features learned by TCA for both the source domain and target domain. The multi-task models could be constructed to predict SPAD values and water content simultaneously and then transferred to another rice variety, which could improve the efficiency of model construction and realize rapid detection of rice growth indicators. © 2024 Society of Chemical Industry. Hyperspectral imaging ; Convolutional neural network ; Computer science ; Task (project management) ; Artificial intelligence ; Partial least squares regression ; Transfer of learning ; Pattern recognition (psychology) ; Domain (mathematical analysis) ; Biological system ; Deep learning ; Component (thermodynamics) ; Independent component analysis ; Machine learning ; Mathematics ; Engineering ; Biology Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: А. А. Машанов | Michael I. Ojovan | М. В. Дармаев | I. V. Razumovskaya
Source: Applied Sciences (article, 2024-05-20)
Field: Materials Science — Materials Chemistry

The Activation Energy Temperature Dependence for Viscous Flow of Chalcogenides For some chalcogenide glasses, the temperature dependence of the activation energy E(T) of viscous flow in the glass transition region was calculated using the Williams–Landel–Ferry (WLF) equation. A method for determining the activation energy of viscous flow as a function of temperature is proposed using the Taylor expansion of the function E(T) using the example of chalcogenide glasses As-Se, Ge-Se, Sb-Ge-Se, P-Se, and AsSe-TlSe. The calculation results showed that the temperature dependence of the activation energy for the Ge-Se, As-Se, P-Se, AsSe-TlSe, and AsSe systems is satisfactorily described by a polynomial of the second degree, and for Sb-Ge-Se glass by a polynomial of the third degree. The purpose of this work is to compare the values of the coefficients obtained from the Taylor series expansion of E(T) with the characteristics of the E(T) versus (T − Tg) curves obtained directly from the experimental temperature dependence of viscosity. The nature of the dependence E(T) is briefly discussed. Viscous flow ; Activation energy ; Thermodynamics ; Degree (music) ; Chalcogenide ; Polynomial ; Glass transition ; Materials science ; Condensed matter physics ; Chemistry ; Mechanics ; Physics ; Mathematics ; Physical chemistry ; Composite material ; Mathematical analysis ; Metallurgy Material Dynamics and Properties ; Phase-change materials and chalcogenides ; Glass properties and applications
Authors: Qinghua Liu | Ruisong Zhu | Fei Zhao | Minghao Song | Chengmin Gui | Shengchao Yang | Zhigang Lei | Guoxuan Li
Source: AIChE Journal (article, 2024-08-19)
Field: Chemistry — Analytical Chemistry

Solute structure effect on polycyclic aromatics separation from fuel oil: Molecular mechanism and experimental insights Abstract Ionic liquids (ILs) are promising solvents for separating aromatics from fuel oils. However, studies for separate polycyclic aromatics with ILs are rare and insufficient, and the impact of solute structure on extraction performance still needs to be determined. In this work, we use 1‐ethyl‐3‐methylimidazolium bis([trifluoromethyl]sulfonyl)imide ([EMIM][NTF 2 ]) as an extractant to separate 1‐methylnaphthalene, quinoline, and benzothiophene from dodecane mixtures. Liquid–liquid equilibrium experiments identified the optimal operating conditions. Nine solute molecules, including five alkanes and four aromatic hydrocarbons, were used to study the relationship between extraction performance and solute structure. Molecular dynamics simulation and quantum chemistry calculations gave a deep insight and reasonable interpretation of the structure‐performance relationship at the molecular level. An industrial‐scale extraction process was proposed. The IL can be easily regenerated using heptane as a back‐extractive solvent. A high‐purity fuel oil with aromatic content below 0.5 wt% is obtained after 8‐stage extraction. Mechanism (biology) ; Separation (statistics) ; Chemistry ; Petroleum ; Environmental chemistry ; Organic chemistry ; Computer science Petroleum Processing and Analysis ; Catalysis and Hydrodesulfurization Studies ; Phase Equilibria and Thermodynamics