jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anna Hartmann | Marion Schulz | Y Wen | T Zhang | J Wang | Z Pan | T Wang | H Yamashita | X Qian | Y Zhao | M Nilam | S Karmacharya | W Nau | A Hennig | S Bete | L May | P Woite | M Roemelt | M Otte | C Pfeffer | P Probst | N Wannenmacher | W Frey | R Peters | M Fairchild | A Noble | V Aggarwal | M Solas | S Surez-Pantiga | R Sanz | T Baron | W Naim | I Nikolinakos | B Andrin | Y Pellegrin | D Jacquemin | S Haacke | F Sauvage | F Odobel | Li-Metal Batteries | T Chen | Z Jin | Y Liu | X Zhang | H Wu | M Li | W Feng | Q Zhang | C Wang | Y Li | W.-Q Wu | H Zhu | Q.-K Kang | L Xu | H Shi | J Kang | Y.-X Wang | F Peng | A Folgueiras-Amador | A Teuten | M Salam-Perez | J Pearce | G Denuault | D Pletcher | P Parsons | D Harrowven | R Brown | Y Yano | H Kasai | Y Zheng | E Nishibori | Y Hisaeda | T Ono | T.-P Li | J.-R Zhou | Huang | Q Chen | * Peng | G Yang | M Han | Y Tan | C Zhang | J Chen | K Jiang | L Liu | * Ye | * Xing | J Garrido-Gonzlez | * Snchez-Santos | A Habib | . Cuevas Ferreras | F Sanz | J Morn | . Fuentes De Arriba ; Wen | J Duan | W Wang | D Huang | * Shi
Source: Angewandte Chemie International Edition (article, 2022-08-20)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 35/2022 Host-Guest ComplexesThe proton-gradient-driven sensitivity enhancement of liposome-encapsulated supramolecular chemosensors is reported by Werner M. Nau, Andreas Hennig et al. in their Communication (e202207950).The approach was demonstrated by using various host-dye reporter pairs and sensing mechanisms. INT ; Computer science ; Chemistry ; Programming language Click Chemistry and Applications
Authors: G Mohan | Puniethaa Prabhu | M Graf | D Jalas | J Weissmller | A Petrov | M Eich | T Rodrigues | A Da Silva | P Camargo | J Gu | F Hroguel | J Luterbacher | X Hu | X He | M Shrivastava | M Mohammed | B Al-Khateeb | A Rashid | D Ibrahim | M Ghani | S Mostafa | N Neelima | A Srikrishna | K Rao | J Mehena | J Rodellar | S Alfrez | A Acevedo | A Molina | A Merino | S Nam | M Akakaya | B Yaman | H Chung | J Ye | M Bagheri | A Akbari | S Mirbagheri | C Xue | W Li | J Li | V Tam | G Ye | S Drai | J Valdiviezo-N | F Hernandez-Lopez | A Tllez-Quiones | M Nigam | V Bhateja | A Arya | A Bhadauria | T Duan | Y Tang | F Gao | J Yao | J Yan | Z Xu | Z Wu | Q Li | M Tang | J Ling | R Jeyachitra | V Senthilnathan | T Senthil | K Atrak | A Ramazani | S Fardood | G Boato | D.-T Dang-Nguyen | F De Natale | T Wang | C Chen | Y Luo | S Huang | R Mondal | M Dey | B Chanda | C Ramapuram | T Nadu | P Kumar | A Yadav | A Joshi | D Bhattacharyya | S Jha | P Pandey | P Saloga | A Thnemann | W Xie | S Yohanandan | A Song | A Dyer | D Tao | K Shailesh | T Shailesh | F Waldner | F Diakogiannis | M Vargas | E Rivera-Muoz | J Diosa
Source: TJPDM (article, 2022-06-10)
Field: Materials Science — Materials Chemistry

MATLAB ASSISTED SURFACE MORPHOLOGIES OF PURE AND DOPED ZNO USING IMAGE PROCESSING AND PHOTOCATALYTIC DEGRADATION Catalysts for petroleum processing, energy conversion, and pollution removal include nanoparticles. As contrasted to their bulk counterparts, their nanoscale size provides them with higher surface-to-volume ratios and chemical potentials, resulting in improved or unique catalytic characteristics.The catalytic capabilities of nanoparticles are therefore strongly influenced by their size. SEM image based morphological operations (dilation, opening, closing, boundary extraction and region filling) have been used. This study further exemplifies photocatalytic workings of pure and metal doped ZnO catalysts in aqueous methyl orange dye (MO) carried out under UV light as a support to the surface characteristics.Excellent photocatalytic activity was noted for metal doped ZnO results in uniform size and structural distribution of nanoparticles projecting that the incorporation significant outcomes of uniform surface and structural changes on the semiconductor matrix. Photocatalysis ; Degradation (telecommunications) ; Doping ; Materials science ; MATLAB ; Chemical engineering ; Computer science ; Process engineering ; Chemistry ; Optoelectronics ; Organic chemistry ; Engineering ; Catalysis ; Operating system ZnO doping and properties ; Chemical and Physical Properties of Materials ; Magnesium Oxide Properties and Applications
Authors: Jette K. Mathiesen | Susan Cooper | Andy S. Anker | Tiffany L. Kinnibrugh | Kirsten M. Ø. Jensen | Jonathan Quinson
Source: ChemRxiv (preprint, 2022-01-02)
Field: Chemistry — Organic Chemistry

A simple setup miniaturization with multiple benefits for Green Chemistry in nanoparticle synthesis The development of nanomaterials often relies on wet-chemical syntheses performed in reflux-setups using round-bottom-flasks. An alternative approach to synthesize nanomaterials is here presented that uses glass tubes designed for NMR analysis as reactors. This approach uses less solvent, uses less energy, generates less waste, provides safer conditions, is less prone to contamination and is compatible with high throughput screening. The benefits of this approach are illustrated by an in breadth study with the synthesis of gold, iridium, osmium and copper sulfide nanoparticles. Nanomaterials ; Miniaturization ; Nanotechnology ; Nanoparticle ; Sulfide ; Reagent ; Green chemistry ; Laboratory flask ; Throughput ; Chemistry ; Process engineering ; Materials science ; Computer science ; Catalysis ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Kan Hatakeyama‐Sato | Momoka Umeki | Hiroki Adachi | Naoaki Kuwata | Gen Hasegawa | Kenichi Oyaizu
Source: ChemRxiv (preprint, 2022-01-31)
Field: Chemistry — Physical and Theoretical Chemistry

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database Data-driven material exploration is a ground-breaking research style; however, daily experimental results are difficult to record, analyze, and share. We report a new data platform that losslessly describes the relationships of structures, properties, and processes as graphs in electronic laboratory notebooks. As a model project, organic superionic glassy conductors were explored by recording over 500 different experiments. Automated data analysis revealed the essential factors for a remarkable room temperature ionic conductivity of 10^−4-10^−3 S/cm and a lithium transference number of around 0.8. In contrast to previous materials research, everyone can access all the experimental results, including graphs, raw measurement data, and data processing systems, at a public repository. Direct data sharing will improve scientific communication and accelerate integration of material knowledge. Lossless compression ; Computer science ; Raw data ; Informatics ; Materials informatics ; Lithium (medication) ; Graph ; Electrical conductor ; Process (computing) ; Ionic conductivity ; Materials science ; Database ; Theoretical computer science ; Artificial intelligence ; Data compression ; Chemistry ; Electrode ; Electrical engineering ; Physical chemistry ; Engineering Various Chemistry Research Topics
Authors: Ahmed H. Mangood | Ali H. Gemeay | Mohamed M. Abdle-Galeil | Eman Sh. Salama | R. El-Shater
Source: Research Square (preprint, 2022-10-10)
Field: Chemistry — Organic Chemistry

Evaluation of synergistic approach of spinel cadmium–copper nanoferrites as magnetic catalysts for promoting wastewater decontamination: Impact of Ag ions doping Abstract Ferrite magnetic nanoparticles are active in the advanced oxidation process (AOP), which catalyzes the decomposition of H 2 O 2 generating reactive oxygen species (ROS). Noble metal substitution is an efficient strategy to improve the catalytic activity of ferrite-based catalysts. In this study, Cd 0.5 Cu 0.5−x Ag x Fe 2 O 4 (where 0 ≤ x ≤ 0.5) ferrites were fabricated via simple co-precipitation method. The influence of the silver ions on the structural, magnetic, and catalytic characteristics of the spinel nanoparticles, as well as on their morphology, was examined.. X-ray diffractograms revealed a single-phase cubic spinel structure in all the synthesized samples. The crystallite size was in the nanoregime (7–15 nm), and it decreased similarly to the saturation magnetization from 29.8 to 2.80 emu as the Ag + doping increased. Two prominent absorption bands were visible in Fourier-transform infrared spectra at 600 cm − 1 and 400 cm − 1 , respectively, and they belonged to the tetrahedral (A) and octahedral (B) sites. The samples were then used as catalysts for the oxidative breakdown of the typical organic contaminant indigo carmine dye (IC). The catalytic process followed the first-order kinetic model, and the rate constant increased from 0.007 to 0.023 min − 1 with increasing of Ag + doping. Cd 0.5 Cu 0.5−x Ag x Fe 2 O 4 exhibited excellent catalytic performance in the whole pH range of 2–11, especially in the strong alkaline environment. Cd 0.5 Cu 0.5−x Ag x Fe 2 O 4 was a promising efficient and stable material for Fenton-based alkaline wastewater treatment. Finally, the pathway includes, HO • , HO 2 −• , O 2 − • as oxidants resulted from the synergistic effects of Fe 3+ , Cu 2+ , and Ag + , with H 2 O 2 and surface hydroxyl groups has been proposed. Human decontamination ; Copper ; Spinel ; Wastewater ; Doping ; Catalysis ; Cadmium ; Ion ; Materials science ; Chemistry ; Nuclear chemistry ; Inorganic chemistry ; Waste management ; Environmental science ; Metallurgy ; Environmental engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Magnetic Properties and Synthesis of Ferrites ; Copper-based nanomaterials and applications
Authors: Yu Jing | Xinyue Zhu | Sabine Maier | Thomas Heine
Source: ChemRxiv (preprint, 2022-06-22)
Field: Materials Science — Materials Chemistry

2D Conjugated Polymers: Exploiting Topological Properties for the Rational Design of Metal-Free Photocatalysts Solar-to-hydrogen conversion is one of the most promising avenues to provide emission-free fuels and long-term chemical energy storage. Wide-range application crucially requires high-performance photocatalysts that are environmentally benign and free of precious metals. With high robustness, controllable composition, tunable electronic structure and high porosity, two-dimensional conjugated polymers (2DCPs) are among the most appealing candidates. We provide rational design principles for 2DCPs which are suitable for water splitting, highlight progress and open challenges in synthesis, and review the recent theory-based investigations on 2DCPs for photocatalysis. The role of theory as indispensable tool is highlighted, as it promotes the understanding of the inner relationship between geometry, electronic structure and photocatalytic performance of 2DCPs and therefore enables rational design of new photocatalysts. Rational design ; Photocatalysis ; Materials science ; Nanotechnology ; Robustness (evolution) ; Polymer ; Solar energy conversion ; Conjugated system ; Design elements and principles ; Energy transformation ; Material Design ; Solar energy ; Computer science ; Catalysis ; Chemistry ; Organic chemistry ; Engineering ; Physics ; Electrical engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Zeyu Deng | Tara P. Mishra | Weihang Xie | Daanyal Ahmed Saeed | Gopalakrishnan Sai Gautam | Pieremanuele Canepa
Source: ChemRxiv (preprint, 2022-12-21)
Field: Materials Science — Materials Chemistry

kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo Understanding ion transport in functional materials is crucial to unravel complex chemical reactions, improve rate per- formance of materials for energy storage and conversion, and optimize catalysts. To model ionic transport, atomistic simulations, including molecular dynamics (MD) and kinetic Monte Carlo (kMC) have been developed and applied to shed light on intricate materials science and chemistry problems. Typically, kMC simulations are utilized to a lower extent compared to MD due to a lack of systematic workflows to construct a model for predicting transition rates. Here, we propose kMCpy, a light-weight, customizable, and modular python package to compute the ionic transport prop- erties in crystalline materials using kMC that can be combined with a (local) cluster expansion Hamiltonian derived from first-principles calculations. kMCpy is versatile with respect to any type of crystalline material, bearing any dimen- sionality, such as 1D, 2D and 3D. kMCpy provides: i) a comprehensive workflow to enumerate all possible migration events in crystalline systems, ii) to derive transition rates efficiently and at the accuracy of first-principles calculations, and iii) a robust kMC solver to study kinetic phenomena in materials. The workflow implemented in kMCpy provides a systematic way to compute highly-accurate kinetic properties, which can be used in high-throughput simulations for the discovery and optimization of novel functional materials. Python (programming language) ; Kinetic Monte Carlo ; Workflow ; Solver ; Kinetic energy ; Computer science ; Monte Carlo method ; Molecular dynamics ; Statistical physics ; Ionic bonding ; Computational science ; Modular design ; Chemistry ; Materials science ; Ion ; Computational chemistry ; Physics ; Mathematics Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Nuclear Materials and Properties
Source: Malaysian Journal of Chemistry (article, 2022-06-23)
Field: Chemistry — Organic Chemistry

Eggshell Membrane Functionalized with Waste Palm Cooking Oil for Removal of Alizarin Red from Aqueous Solutions Eggshell membrane (ESM) was functionalized with waste palm cooking oil (WPCO) and used as an adsorbent (ESM@WPCO) for the removal of toxic Alizarin Red dye from aqueous solutions.SEM analysis of ESM@WPCO revealed a large microporous network of interwoven and coalescing shell membrane fibres.FTIR analysis confirmed the attachment of free fatty acids onto the surface of ESM.The protocol for Alizarin Red removal using ESM@WPCO was optimized for pH, adsorbent dosage, contact time and initial concentration.A maximum removal rate of 93% was achieved at pH 2, with an adsorbent dosage of 20 mg for 50 mg L -1 Alizarin Red, and a treatment time of 40 min.The adsorption isotherms were also analysed using Langmuir and Freundlich models, and it was found that the Freundlich model was better in describing the adsorption isotherm process, with an R 2 value of 0.98.From this model, a maximum adsorption capacity (Kf) value of 8.41 mg g -1 was obtained.The adsorption kinetics followed a pseudo-second order model with an R 2 value of 0.99.The results also revealed that ESM@WPCO was an effective adsorbent for the removal of Alizarin Red from aqueous solutions. ALIZARIN RED ; Palm oil ; Eggshell ; Aqueous solution ; Palm ; Eggshell membrane ; Pulp and paper industry ; Chemistry ; Alizarin ; Membrane ; Chemical engineering ; Waste management ; Nuclear chemistry ; Organic chemistry ; Food science ; Staining ; Engineering ; Biology ; Biochemistry ; Ecology Edible Oils Quality and Analysis ; Food Chemistry and Fat Analysis ; Dye analysis and toxicity
Authors: Pourya Zarshenas
Source: Journal of Chemistry & its Applications (article, 2022-09-27)
Field: Chemistry — Inorganic Chemistry

Uio-67-5-Fu as A Drug Delivery Platform for 5-Fu The drug delivery application of Porous metal–organic frameworks (MOFs) have been investigated due to their unique structures which are built of inorganic nodes and organic ligands. In present study, Uio-67-5-FU was successfully prepared by applied for delivery of 5-fluorouracil (5-FU). Using variety of analytical methods including FTIR, FESEM, EDS, and the prepared nanostructure was characterized. Results revealed the placement of the drug in zeolite is well done and also the in vitro loading and releasing studies, for 5-FU was evaluated. In addition, Based on the in vitro cytotoxicity results, Uio-67-5Fu was able to increase cytotoxicity compared to that of 5-Fu on HT-29 cancerous cells indicating the highlighted role of this drug delivery system. Drug delivery ; Cytotoxicity ; Drug ; Metal-organic framework ; Nuclear chemistry ; Chemistry ; Fourier transform infrared spectroscopy ; Zeolite ; Nanotechnology ; In vitro ; Materials science ; Combinatorial chemistry ; Pharmacology ; Chemical engineering ; Organic chemistry ; Medicine ; Biochemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Boron and Carbon Nanomaterials Research
Authors: Kenta Hoshino | Shusuke Kasamatsu | Junji Hyodo | Kentaro Yamamoto | Hiroyuki Setoyama | Toshihiro Okajima | Yoshihiro Yamazaki
Source: ChemRxiv (preprint, 2022-07-11)
Field: Materials Science — Materials Chemistry

Probing Local Environments of Oxygen Vacancies Responsible for Hydration in Sc-doped Barium Zirconates at Elevated Temperatures: In Situ X-ray Absorption Spectroscopy, Thermogravimetry, and Active Learning Ab Initio Replica Exchange Monte Carlo Simulations Proton-conducting oxides, specifically heavily Sc-doped barium zirconate perovskite, have attracted attention as electrolytes for intermediate-temperature protonic ceramic fuel cells because of their high proton conductivity and high chemical stability against carbon dioxide in that temperature regime. Hydration is a key reaction for incorporating protons by filling oxygen vacancies, VO, with hydroxyl groups and activating proton conduction in the perovskite. However, probing the local environment of oxygen vacancies responsible for hydration is challenging because the behavior depends on the temperature and water partial pressure, which necessitates in situ observations and calculations of the local environments at elevated temperatures. To obtain such information, we combined in situ X-ray absorption spectroscopy (XAS) for both the Sc and Zr K-edges, thermogravimetry, X-ray diffractometry, and active learning ab initio replica exchange Monte Carlo (RXMC) simulations in undoped and 20–40 at% Sc-doped barium zirconates at and below 800 °C. The presence of oxygen vacancies adjacent to Sc and Zr in the dehydrated samples and the hydration of these oxygen vacancies under a wet atmosphere were probed by in situ XAS for Sc and Zr pre-edges at elevated temperatures. Here, the microscopic hydration linearly responds to the macroscopic degree of hydration. RXMC sampling further supports the presence of Sc-VO-Zr and Sc-VO-Sc environments. An initial hydration occurs in the Sc-VO-Zr environment at and above 600 °C, but the Sc-VO-Sc environment contribution is greater at higher degrees of hydration. The Zr-Vo-Zr environment is the least abundant among them for the whole temperature range examined and thus has a negligible impact. Materials science ; X-ray absorption spectroscopy ; Perovskite (structure) ; Analytical Chemistry (journal) ; Absorption spectroscopy ; Chemistry ; Crystallography Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Catalysis and Oxidation Reactions
Authors: Peter F. Lang
Source: Journal of Metallic Material Research (article, 2022-11-18)
Field: Materials Science — Materials Chemistry

Bonding, Structure and Uses of Metals This work briefly describes some of the different features of groups ofmetals. It highlights recent progress in research into metals. It details thestructures and defects in solid metals. The common theories of metalsincluding the free electron theory, band theory, the ions in a sea ofelectrons model and the soft sphere model are discussed and their meritsare considered. It describes distinctions between the bonding in metalsand inter-metallic compounds. It shows the influence of bonding on theproperties of metals and alloys and provides a summary of tradition andnewer uses of metals. Materials science ; Metal ; Ion ; Chemical physics ; Nanotechnology ; Crystallography ; Computational chemistry ; Chemistry ; Metallurgy ; Physics ; Quantum mechanics Material Selection and Properties
Authors: Kevin Rossi | Tzonka Mineva | Jean‐Sébastien Filhol | Frederik Tielens | Hazar Guesmi
Source: Catalysts (article, 2022-01-04)
Field: Materials Science — Materials Chemistry

Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction—namely, the metal–gas, metal–liquid, and metal–support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software. Nanotechnology ; Computer science ; Materials science ; Catalysis ; Metal ; Heterogeneous catalysis ; Chemistry ; Metallurgy Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Jianjun Wang | Mohammad Mahdi Molla Jafari
Source: International Journal of Chemical Engineering (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach Materials discovery is usually done using high‐throughput computational screening. The use of costly and complex direct density functional theory (DFT) simulation methods has been commonly used to determine subtle trends in spin‐state ordering and inorganic bonding of inorganic materials and, in general, to predict the electronic structure properties of transition metal complexes. A Gaussian process regression (GPR) framework consisting of four kernel functions is introduced for spin‐state splitting estimation through inorganic chemistry‐appropriate empirical inputs. To this end, the present study reviewed an extensive range of data values from earlier works. According to statistical analysis, the GPR model showed very good performance. The coefficients of determination were calculated to be 0.986 for the exponential and Matern kernel functions, suggesting the highest predictive power of these methods. Moreover, the sensitivity of output to inputs was measured. Artificial intelligence (AI) helped accurately predict the target values through various input ranges. Ground-penetrating radar ; Kernel (algebra) ; Gaussian ; Statistical physics ; Computer science ; Electronic structure ; Exponential function ; Density functional theory ; Kriging ; Algorithm ; Biological system ; Mathematics ; Chemistry ; Computational chemistry ; Machine learning ; Physics ; Radar Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography