jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Enze Chen | Tae Wook Heo | Brandon C. Wood | Mark Asta | Timofey Frolov
Source: Nature Communications (preprint, 2024-08-15)
Field: Materials Science — Materials Chemistry

Grand canonically optimized grain boundary phases in hexagonal close-packed titanium Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of multiple GB phases associated with varying the atomic density at the interface, we introduce a validated, open-source GRand canonical Interface Predictor (GRIP) tool that automates high-throughput, grand canonical optimization of GB structures. While previous studies of GB phases have almost exclusively focused on cubic systems, we demonstrate the utility of GRIP in an application to hexagonal close-packed titanium. We perform a systematic high-throughput exploration of tilt GBs in titanium and discover previously unreported structures and phase transitions. In low-angle boundaries, we demonstrate a coupling between point defect absorption and the change in the GB dislocation network topology due to GB phase transformations, which has important implications for the accommodation of radiation-induced defects. Close-packing of equal spheres ; Hexagonal crystal system ; Grain boundary ; Materials science ; Titanium ; Packed bed ; Boundary (topology) ; Metallurgy ; Chemical engineering ; Crystallography ; Mathematics ; Chemistry ; Engineering ; Microstructure ; Mathematical analysis Titanium Alloys Microstructure and Properties ; Microstructure and mechanical properties ; Intermetallics and Advanced Alloy Properties
Authors: Endrias Adane Bekele | Hailemariam Assefa Korsa | Yiene Molla Desalegn
Source: Scientific Reports (article, 2024-07-23)
Field: Chemistry — Organic Chemistry

Electrolytic synthesis of γ-Al2O3 nanoparticle from aluminum scrap for enhanced methylene blue adsorption: experimental and RSM modeling The presence of methylene blue (MB) dye in wastewater has raised concern about human health and environmental ecology due to potential carcinogenic, and mutagenic effects. Therefore, this work aims to remove MB dye from wastewater using γ-Al<sub>2</sub>O<sub>3</sub> nanoparticles synthesized from aluminum scrap via simple electrolytic method. The successful synthesis of the adsorbent was confirmed by a range of spectroscopy and microscopy techniques, including XRD, SEM, FTIR, and BET. The central composite design (CCD) of the response surface methodology (RSM) method was used to optimize the processing parameters such as solution pH, contact time, initial MB concentration, and adsorbent dose. The ANOVA results clearly shows that the quadratic model (p < 0.0001) was sufficient to the best predicting of the removal performance of MB dye (R<sup>2</sup> = 0.9862). The optimum condition for the maximum MB dye removal (98.91%) was achieved at solution pH of 8.298, initial MB concentration of 31.657 mg/L, adsorbent dose of 0.387 g/L, and contact time of 46.728 min. Nano-γ-Al<sub>2</sub>O<sub>3</sub> was shown to have a good surface area of 59 mg<sup>2</sup>/g by BET analysis. The adsorption kinetics follows the pseudo-second-order model (R<sup>2</sup> = 0.997). With a maximum adsorption capacity of 137.17 mg/g, the Langmuir isotherm model (R<sup>2</sup> = 984) provides the best fit to the adsorption isotherm data, indicating a monolayer adsorption process. Furthermore, thermodynamic analysis demonstrated that the adsorption of MB dye was an endothermic and spontaneous process. The reusability study showed that γ-Al<sub>2</sub>O<sub>3</sub> nano-adsorbent retained 85.08% of its original removal efficiency after five cycles. According to the findings of the study, MB dye molecules were taken up by γ-Al<sub>2</sub>O<sub>3</sub> nano-adsorbent via hydrogen bond formation, Van der Waals interaction, and electrostatic attraction. Therefore, γ-Al<sub>2</sub>O<sub>3</sub> nanoparticles can be used as a potentially eco-friendly and low-cost adsorbent for the removal of MB dye from aqueous solutions. Methylene blue ; Adsorption ; Scrap ; Nanoparticle ; Aluminium ; Response surface methodology ; Chemical engineering ; Materials science ; Chemistry ; Metallurgy ; Nanotechnology ; Chromatography ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Iker Alvarez-Mora | Katarzyna Arturi | Frederic Béen | Sebastian Buchinger | Abd El Rahman El Mais | Christine Gallampois | Meike Hahn | Juliane Hollender | Corine J. Houtman | Sarah Johann | Martin Krauß | M.H. Lamoree | María Margalef | Riccardo Massei | Werner Brack | Melis Muz
Source: Analytical and Bioanalytical Chemistry (review, 2024-07-12)
Field: Chemistry — Spectroscopy

Progress, applications, and challenges in high-throughput effect-directed analysis for toxicity driver identification — is it time for HT-EDA? The rapid increase in the production and global use of chemicals and their mixtures has raised concerns about their potential impact on human and environmental health. With advances in analytical techniques, in particular, high-resolution mass spectrometry (HRMS), thousands of compounds and transformation products with potential adverse effects can now be detected in environmental samples. However, identifying and prioritizing the toxicity drivers among these compounds remain a significant challenge. Effect-directed analysis (EDA) emerged as an important tool to address this challenge, combining biotesting, sample fractionation, and chemical analysis to unravel toxicity drivers in complex mixtures. Traditional EDA workflows are labor-intensive and time-consuming, hindering large-scale applications. The concept of high-throughput (HT) EDA has recently gained traction as a means of accelerating these workflows. Key features of HT-EDA include the combination of microfractionation and downscaled bioassays, automation of sample preparation and biotesting, and efficient data processing workflows supported by novel computational tools. In addition to microplate-based fractionation, high-performance thin-layer chromatography (HPTLC) offers an interesting alternative to HPLC in HT-EDA. This review provides an updated perspective on the state-of-the-art in HT-EDA, and novel methods/tools that can be incorporated into HT-EDA workflows. It also discusses recent studies on HT-EDA, HT bioassays, and computational prioritization tools, along with considerations regarding HPTLC. By identifying current gaps in HT-EDA and proposing new approaches to overcome them, this review aims to bring HT-EDA a step closer to monitoring applications. Workflow ; Computer science ; Prioritization ; Biochemical engineering ; Database ; Engineering ; Process management Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Metabolomics and Mass Spectrometry Studies
Authors: Zhigang Hu | Feihu Xie | Yangyang Yan | Hanjing Lu | Ji Cheng | Xiaoran Liu | Jinghua Li
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Research progress of flexible pressure sensor based on MXene materials Flexible pressure sensors overcome the limitations of traditional rigid sensors on the surface of the measured object, demonstrating broad application prospects in fields such as sports health and vital sign monitoring due to their excellent flexibility and comfort in contact with the body. MXene, as a two-dimensional material, possesses excellent conductivity and abundant surface functional groups. Simultaneously, MXene's unique layered structure and large specific surface area offer a wealth of possibilities for preparing sensing elements in combination with other materials. This article reviews the preparation methods of MXene materials and their performance indicators as sensing elements, discusses the controllable preparation methods of MXene materials and the impact of their physical and chemical properties on their functions, elaborates on the pressure sensing mechanism and evaluation mechanism of MXene materials. Starting from the four specific application directions: aerogel/hydrogel, ink printing, thin film/electronic skin, and fiber fabric, we introduce the research progress of MXene flexible pressure sensors from an overall perspective. Finally, a summary and outlook for developing MXene flexible pressure sensors are provided. MXenes ; Nanotechnology ; Pressure sensor ; High pressure ; Materials science ; Computer science ; Engineering ; Engineering physics ; Mechanical engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; 2D Materials and Applications
Authors: Zhaoqiang Zhang | Dan Zhao
Source: Chem & Bio Engineering (review, 2024-05-13)
Field: Chemistry — Inorganic Chemistry

Deciphering Mechanisms of CO<sub>2</sub>-Selective Recognition over Acetylene within Porous Materials Reverse adsorption of carbon dioxide (CO<sub>2</sub>) from acetylene (C<sub>2</sub>H<sub>2</sub>) presents both significant importance and formidable challenges, particularly in the context of carbon capture, energy efficiency, and environmental sustainability. In this Review, we delve into the burgeoning field of reverse CO<sub>2</sub>/C<sub>2</sub>H<sub>2</sub> adsorption and separation, underscoring the absence of a cohesive materials design strategy and a comprehensive understanding of the CO<sub>2</sub>-selective capture mechanisms from C<sub>2</sub>H<sub>2</sub>, in contrast to the quite mature methodologies available for C<sub>2</sub>H<sub>2</sub>-selective adsorption. Focusing on porous materials, the latest advancements in CO<sub>2</sub>-selective recognition mechanisms are highlighted. The review establishes that the efficacy of CO<sub>2</sub> recognition from C<sub>2</sub>H<sub>2</sub> relies intricately on a myriad of factors, including pore architecture, framework flexibility, functional group interactions, and dynamic responsive behaviors under operating conditions. It is noted that achieving selectivity extends beyond physical sieving, necessitating meticulous adjustments in pore chemistry to exploit the subtle differences between CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub>. This comprehensive overview seeks to enhance the understanding of CO<sub>2</sub>-selective recognition mechanisms, integrating essential insights crucial for the advancement of future materials. It also lays the groundwork for innovative porous materials in CO<sub>2</sub>/C<sub>2</sub>H<sub>2</sub> separation, addressing the pressing demand for more efficient molecular recognition within gas separation technologies. Flexibility (engineering) ; Context (archaeology) ; Nanotechnology ; Adsorption ; Computer science ; Porous medium ; Acetylene ; Porosity ; Materials science ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Qilong Gao | Yixin Jiao | Qiang Sun | Jan A. P. Sprenger | Maik Finze | Andrea Sanson | Erjun Liang | Xianran Xing | Jun Chen
Source: Angewandte Chemie International Edition (article, 2024-02-14)
Field: Materials Science — Materials Chemistry

Giant Negative Thermal Expansion in Ultralight NaB(CN)<sub>4</sub> Negative thermal expansion (NTE) is crucial for controlling the thermomechanical properties of functional materials, albeit being relatively rare. This study reports a giant NTE (α<sub>V</sub> ∼-9.2 ⋅ 10<sup>-5</sup> K<sup>-1</sup> , 100-200 K; α<sub>V</sub> ∼-3.7 ⋅ 10<sup>-5</sup> K<sup>-1</sup> , 200-650 K) observed in NaB(CN)<sub>4</sub> , showcasing interesting ultralight properties. A comprehensive investigation involving synchrotron X-ray diffraction, Raman spectroscopy, and first-principles calculations has been conducted to explore the thermal expansion mechanism. The findings indicate that the low-frequency phonon modes play a primary role in NTE, and non-rigid vibration modes with most negative Grüneisen parameters are the key contributing factor to the giant NTE observed in NaB(CN)<sub>4</sub> . This work presents a new material with giant NTE and ultralight mass density, providing insights for the understanding and design of novel NTE materials. Negative thermal expansion ; Thermal expansion ; Raman spectroscopy ; Phonon ; Materials science ; Diffraction ; Density functional theory ; Thermal ; Chemistry ; Crystallography ; Condensed matter physics ; Thermodynamics ; Composite material ; Physics ; Computational chemistry ; Optics Thermal Expansion and Ionic Conductivity ; Advanced Battery Materials and Technologies ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Ruibin Liu | Joseph Clayton | Mingzhe Shen | Shubham Bhatnagar | Jana Shen
Source: JACS Au (article, 2024-04-05)
Field: Chemistry — Organic Chemistry

Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines Machine learning (ML) identification of covalently ligandable sites may accelerate targeted covalent inhibitor design and help expand the druggable proteome space. Here, we report the rigorous development and validation of the tree-based models and convolutional neural networks (CNNs) trained on a newly curated database (LigCys3D) of over 1000 liganded cysteines in nearly 800 proteins represented by over 10,000 three-dimensional structures in the protein data bank. The unseen tests yielded 94 and 93% area under the receiver operating characteristic curves for the tree models and CNNs, respectively. Based on the AlphaFold2 predicted structures, the ML models recapitulated the newly liganded cysteines in the PDB with over 90% recall values. To assist the community of covalent drug discoveries, we report the predicted ligandable cysteines in 392 human kinases and their locations in the sequence-aligned kinase structure, including the PH and SH2 domains. Furthermore, we disseminate a searchable online database LigCys3D (https://ligcys.computchem.org/) and a web prediction server DeepCys (https://deepcys.computchem.org/), both of which will be continuously updated and improved by including newly published experimental data. The present work represents an important step toward the ML-led integration of big genome data and structure models to annotate the human proteome space for the next-generation covalent drug discoveries. Druggability ; Proteome ; Protein Data Bank (RCSB PDB) ; Computational biology ; Computer science ; Convolutional neural network ; Chemical space ; Drug discovery ; Protein Data Bank ; Deep learning ; Human proteome project ; UniProt ; Covalent bond ; Artificial intelligence ; Machine learning ; Bioinformatics ; Chemistry ; Protein structure ; Biology ; Proteomics ; Biochemistry ; Gene Click Chemistry and Applications ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: G. V. Jagadeesha Gowda | Utpal Deka | A. Dahshan | G.V. Ashok Reddy | B. Eraiah | R.S. Gedam | K. Keshavamurthy | C. Devaraja
Source: Applied Physics A (article, 2024-10-04)
Field: Materials Science — Ceramics and Composites

Exploration of physical, structural, thermal, and optical properties of alkali zinc boro tellurite glasses doped with europium trioxide Abstract In this present work we have studied the physical, structural, thermal, and optical properties of a new set of alkali zinc boro tellurite glasses doped europium trioxide prepared using the melt-quenching method. X-ray diffraction technique (XRD) and SEM were used to determine the non-crystalline property and microstructure property of the prepared samples. By using MAS-NMR spectroscopy and FTIR spectroscopy, the structural changes in the glasses were revealed. The physical properties were described by considering the densities of glass samples and hence molar volume, polaron radius, and oxygen packing density were measured. Thermal stability of glasses was perceived by performing DSC analysis and values ranges from 145 to 190 °C. Using UV–visible absorption spectra, it was possible to calculate the optical properties. The highest refractive index is found as 2.275 for glass AZBTE0 and the lowest is 2.241 for AZBTE5 glass. The ionic behaviour of the glasses was determined by electronegativity and values lie in the range of 1.51 to 1.688. The outcomes of the physical, thermal, and optical characteristics of glasses are intended for potential uses in optical switching and Europium doped fibre amplifier applications. Alkali metal ; Zinc ; Europium ; Doping ; BORO ; Chemistry ; Materials science ; Inorganic chemistry ; Mineralogy ; Boron ; Metallurgy ; Optoelectronics ; Organic chemistry ; Luminescence Glass properties and applications ; Phase-change materials and chalcogenides ; Material Science and Thermodynamics
Authors: Haizeng Song | S. H. Chen | Xueqian Sun | Yichun Cui | Tanju Yildirim | Jian Kang | Shunshun Yang | Fan Yang | Yuerui Lu | Linglong Zhang
Source: Advanced Science (review, 2024-06-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing 2D Photonics and Optoelectronics with Artificial Microstructures By modulating subwavelength structures and integrating functional materials, 2D artificial microstructures (2D AMs), including heterostructures, superlattices, metasurfaces and microcavities, offer a powerful platform for significant manipulation of light fields and functions. These structures hold great promise in high-performance and highly integrated optoelectronic devices. However, a comprehensive summary of 2D AMs remains elusive for photonics and optoelectronics. This review focuses on the latest breakthroughs in 2D AM devices, categorized into electronic devices, photonic devices, and optoelectronic devices. The control of electronic and optical properties through tuning twisted angles is discussed. Some typical strategies that enhance light-matter interactions are introduced, covering the integration of 2D materials with external photonic structures and intrinsic polaritonic resonances. Additionally, the influences of external stimuli, such as vertical electric fields, enhanced optical fields and plasmonic confinements, on optoelectronic properties is analysed. The integrations of these devices are also thoroughly addressed. Challenges and future perspectives are summarized to stimulate research and development of 2D AMs for future photonics and optoelectronics. Photonics ; Heterojunction ; Optoelectronics ; Plasmon ; Materials science ; Nanotechnology ; Superlattice ; Optical phenomena ; Photonic metamaterial ; Physics ; Optics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; 2D Materials and Applications
Authors: Yingrui Shang
Source: Journal of Polymer Science (article, 2024-03-12)
Field: Materials Science — Polymers and Plastics

The melt memory effects in polymer crystallization Abstract This paper presents a systematic review of the literature on the melt memory effects observed in polymers, an area that has engendered considerable debate for over 50 years. Recent advances in experimental techniques have provided fresh insights into how a polymer's thermal history influences its recrystallization behavior. It has been observed that given other conditions unchanged, the crystallization temperature during recrystallization decreases with an increase in the melt temperature T s above the melting point T m until a critical melt temperature is attained. This phenomenon also extends to the half‐time of crystallization and the secondary structures, such as lamellar thickness, of semi‐crystalline polymers. Despite these findings, a comprehensive constitutive model that encapsulates polymer melt memory effects remains elusive. Cutting‐edge instrumentation, including in situ small and wide‐angle X‐ray scattering, temperature‐controlled Fourier transform infrared spectroscopy, and flash differential scanning calorimetry, have posed significant challenges to the traditional nucleation and growth models established in the 1970s. These models are foundational to our understanding of polymer crystallization, which is an integral part of polymer processing and production. In this review, the historical contours of this discourse are traced, with an examination of both the recent experimental breakthroughs and theoretical advancements pertinent to polymer melt memory effects. This paper delves into the prevailing theories of polymer nucleation and crystallization and engages with theoretical discussions and numerical simulations that attempt to elucidate and rationalize these melt memory phenomena. Crystallization ; Nucleation ; Crystallization of polymers ; Recrystallization (geology) ; Polymer ; Materials science ; Differential scanning calorimetry ; Melting point ; Lamellar structure ; Thermodynamics ; Composite material ; Physics ; Geology Polymer crystallization and properties ; Polymer composites and self-healing ; Rheology and Fluid Dynamics Studies
Authors: Xing Chen | Song Yao | Julien Yvonnet
Source: Computer Methods in Applied Mechanics and Engineering (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Nonlinear topology optimization of flexoelectric soft dielectrics at large deformation Topology optimization ; Nonlinear system ; Interpolation (computer graphics) ; Topology (electrical circuits) ; Stiffness ; Isogeometric analysis ; Linear interpolation ; Compliant mechanism ; Coupling (piping) ; Deformation (meteorology) ; Dielectric ; Distortion (music) ; Applied mathematics ; Finite element method ; Mathematics ; Mathematical optimization ; Computer science ; Mathematical analysis ; Materials science ; Structural engineering ; Classical mechanics ; Physics ; Mechanical engineering ; Engineering Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Topology Optimization in Engineering
Authors: Basavaraju Bennehalli | N. Santhosh | Ashok R. Banagar | Srinivasa Chikkol Venkateshappa | B. T. Ramesh | Deden Ramdan | Muhammad Imam Ammarullah
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Influence of suspended cenospheres on the mechanical characteristics and wear loss of natural fiber-reinforced hybrid composites: implications for biomedical applications and sustainable material management The need for non-conventional natural fibres for synthesis of hybrid composites has gained momentum in the recent past. Taking into consideration this need, in the current study, hybrid composites were fabricated by reinforcing wood apple shell powder and coconut shell powder, in the resin with varying amounts of cenospheres (up to 20 wt% in increments of 5 wt%) to evaluate their mechanical and tribological properties. The densities of these composites were directly correlated with the quantity of additives utilized. Enhanced tensile and flexural properties were noted in composites containing 10 wt% cenospheres, along with 15 wt% wood apple shell powder and coconut shell powder, compared to other formulations. Dry sliding wear tests were performed at room temperature using a pin-on-disc apparatus, considering loading factors, travel distance, and speed. A hybrid composite consisting of 10 wt% cenospheres, subjected to a normal load of 10 N (1.02 kgf), and tested at a sliding speed of 1.5 m s<sup>-1</sup> (90 m min<sup>-1</sup>) over a distance of 500 m, exhibited superior wear resistance compared to all other composite variations. Cenosphere ; Composite material ; Materials science ; Natural fiber ; Fiber ; Natural (archaeology) ; Fly ash Natural Fiber Reinforced Composites ; Tribology and Wear Analysis ; Electrospun Nanofibers in Biomedical Applications