jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lidia Belova | Alberto Celma | Glenn Van Haesendonck | Filip Lemière | Juan V. Sancho | Adrian Covaci | Alexander L.N. van Nuijs | Lubertus Bijlsma
Source: Analytica Chimica Acta (article, 2022-09-09)
Field: Chemistry — Spectroscopy

Revealing the differences in collision cross section values of small organic molecules acquired by different instrumental designs and prediction models Chemistry ; Mars Exploration Program ; Percentile ; Ion ; Ion-mobility spectrometry ; Mass spectrometry ; Analytical Chemistry (journal) ; Statistics ; Chromatography ; Mathematics ; Physics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Sterling G. Baird | Tran Diep | Taylor D. Sparks
Source: Digital Discovery (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

DiSCoVeR: a materials discovery screening tool for high performance, unique chemical compositions We present the DiSCoVeR algorithm (https://github.com/sparks-baird/mat_discover), a Python tool for identifying and assessing high-performing, chemically unique compositions relative to existing compounds. Python (programming language) ; Computer science ; Information retrieval ; Data science ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Marina G. Shelyapina
Source: Hydrogen (review, 2022-07-05)
Field: Materials Science — Materials Chemistry

Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstanding hydrogen storage capacity, high natural abundance, low cost and non-toxicity is one of the most attractive materials for hydrogen storage. The economic efficiency of Mg as a hydrogen accumulator is limited by its sluggish hydrogen sorption kinetics and high stability of its hydride MgH2. Many attempts have been made to overcome these shortcomings. On a microscopic level, hydrogen absorption by metal is a complex multistep process that is impossible to survey experimentally. Theoretical studies help to elucidate this process and focus experimental efforts on the design of new effective Mg-based materials for hydrogen storage. This review reports on the results obtained within a density functional theory approach to studying hydrogen interactions with magnesium surfaces, diffusion on Mg surfaces, into and in bulk Mg, as well as hydrogen induced phase transformations in MgHx and hydrogen desorption from MgH2 surfaces. Hydrogen storage ; Hydrogen ; Cryo-adsorption ; Magnesium hydride ; Diffusion ; Desorption ; Magnesium ; High-pressure electrolysis ; Hydrogen fuel ; Chemistry ; Hydride ; Materials science ; Chemical engineering ; Inorganic chemistry ; Adsorption ; Thermodynamics ; Metallurgy ; Organic chemistry ; Physical chemistry ; Physics Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Magnesium Alloys: Properties and Applications
Authors: Jingjie Xia | Ronghao Wang | Chengfei Qian | Kaiwen Sun | He Liu | Cong Guo | Jingfa Li | Feng Yu | Weizhai Bao
Source: Crystals (article, 2022-09-24)
Field: Materials Science — Materials Chemistry

Supercapacitors of Nanocrystalline Covalent Organic Frameworks—A Review Due to their highly changeable porosity and adaptable skeletons, covalent organic frameworks (COFs) have been frequently used in supercapacitors. Additionally, COFs are a wonderful match for supercapacitors’ requirements for quick carrier migration and ion catalysis. COFs exhibit significant potential and limitless opportunities in electrochemical storage supercapacitors. The applicability of COFs has, nonetheless, been limited because the primary organic component prevents electron conduction and the interior active sites are challenging to fully utilize. The conductivity enhancement of COFs has been the subject of extensive research to solve these challenges. This review begins by outlining the features of COFs in the context of their use in supercapacitors and their methods of synthesis. The application of previously published COF materials in supercapacitors were evaluated including electrode materials and solid-state devices. Finally, essential aspects and potential problems are discussed as the exceptional performance characteristics of COFs are illustrated from a supercapacitor standpoint. This review also forecasts the future of COF-based supercapacitor development. Supercapacitor ; Nanotechnology ; Context (archaeology) ; Materials science ; Nanocrystalline material ; Electrochemistry ; Electrode ; Chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: Linjun Cai | Guilin Fang | Jinpin Tang | Qiaomei Cheng | Xiao Han
Source: International Journal of Molecular Sciences (review, 2022-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Label-Free Surface-Enhanced Raman Spectroscopic Analysis of Proteins: Advances and Applications Surface-enhanced Raman spectroscopy (SERS) is powerful for structural characterization of biomolecules under physiological condition. Owing to its high sensitivity and selectivity, SERS is useful for probing intrinsic structural information of proteins and is attracting increasing attention in biophysics, bioanalytical chemistry, and biomedicine. This review starts with a brief introduction of SERS theories and SERS methodology of protein structural characterization. SERS-active materials, related synthetic approaches, and strategies for protein-material assemblies are outlined and discussed, followed by detailed discussion of SERS spectroscopy of proteins with and without cofactors. Recent applications and advances of protein SERS in biomarker detection, cell analysis, and pathogen discrimination are then highlighted, and the spectral reproducibility and limitations are critically discussed. The review ends with a conclusion and a discussion of current challenges and perspectives of promising directions. Biomolecule ; Nanotechnology ; Characterization (materials science) ; Bioanalysis ; Raman spectroscopy ; Surface-enhanced Raman spectroscopy ; Protein detection ; Chemistry ; Materials science ; Raman scattering ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Paresh Kumar Behera | Srilatha Rao | Lekan Taofeek Popoola | Sowmyashree Ayachit Swamirayachar | Mothana Ghazi Kadhim AlFalah | Fatma Kandemi̇rlı | Shwetha Kodange | Gopala Krishna Prashanth | Ammathnadu S. Achalkumar
Source: Journal of Bio- and Tribo-Corrosion (article, 2022-12-15)
Field: Materials Science — Materials Chemistry

Room Temperature Columnar Liquid Crystalline Perylene Bisimide as a Novel Corrosion Resistant Surface Film for Mild Steel Surface Abstract The corrosion process can be seen as a widespread phenomenon, which is both pervasive and unstoppable. This is an undesirable phenomenon that reduces the life of materials and takes away their beauty. Potentiodynamic and electrochemical impedance tests are used to explore the corrosion inhibition abilities of a room temperature columnar liquid crystalline perylene bisimide (PBIO10) on mild steel (MS) samples in 1 M HCl. The inhibitor PBIO10 was demonstrated to be an outstanding corrosion inhibitor, with a maximum inhibition efficiency of 76%. In light of potentiometric polarization results, corrosion inhibition was achieved as the inhibitor getting adsorbed on the metal, and they fit into the category of anodic inhibitors. The protective layer was examined from SEM to confirm the protective coating generated on the MS surface. The increase in contact angle confirms the formation of a uniform layer on the MS surface. Analysis of the optical textures observed in POM, the nature of the mesophase under examination to columnar rectangular (Colr) phase. From the TGA, it was found that PBIO10 exhibits higher thermal stability u to 370 ℃. The density functional theory (DFT) and Monte Carlo simulation approach were used to investigate the relationship between molecular structure and inhibitory efficacy. The thermal behavior of PBIO10 was investigated by polarizing optical microscopy (POM), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and X-ray diffraction (XRD) studies. The phase transition from crystal to LC phase was at first examined with the help of POM observation. Graphical Abstract Materials science ; Thermogravimetric analysis ; Corrosion ; Mesophase ; Contact angle ; Dielectric spectroscopy ; Corrosion inhibitor ; Chemical engineering ; Perylene ; Liquid crystal ; Analytical Chemistry (journal) ; Composite material ; Electrochemistry ; Organic chemistry ; Physical chemistry ; Electrode ; Chemistry ; Molecule Corrosion Behavior and Inhibition ; Analytical Chemistry and Sensors ; Electrochemical Analysis and Applications
Authors: Madeleine K. Wilsey | Kendra R. Watson | Omolade C. Fasusi | Brian P. Yegela | Connor P. Cox | Patrick R. Raffaelle | Likun Cai | Astrid M. Müller
Source: Advanced Materials Interfaces (article, 2022-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Selective Hydroxylation of Carbon Fiber Paper for Long‐Lasting Hydrophilicity by a Green Chemistry Process Abstract This study reports the selective hydroxylation of macroscopic carbon surfaces that renders initially hydrophobic carbon fiber paper hydrophilic for more than one year (62 weeks) so far. This long time of sustained hydrophilicity is unprecedented and transforms the utility of macroscopic carbon materials. Quantification of surface oxygenates of a systematic series of 13 chemical treatments reveals that surface hydroxyls are predictors of long‐lasting hydrophilicity. The rapid, mild, acid‐free, transition‐metal‐free treatment does not leave surface residues, inhibits overoxidation of graphitic carbon beyond hydroxyls, and introduces the highest edge density on carbon surfaces, without altering the mesostructure of carbon fiber network architectures and without lowering the flexural strength of carbon fiber paper. Graphitic edges are required for enhanced stability of surface oxygenates that retain a threshold amount of adsorbed water, which is necessary for keeping carbon fiber paper hydrophilic. Application of hydrophilic carbon fiber paper as high‐surface‐area working electrode supports for alkaline water oxidation catalyzed by [NiFe]‐layered double hydroxide nanosheets demonstrates a factor of 60 higher mass activity compared to catalysis on flat basal‐plane highly ordered pyrolytic graphite electrodes. Pyrolytic carbon ; Carbonization ; Materials science ; Carbon fibers ; Adsorption ; Chemical engineering ; Highly oriented pyrolytic graphite ; Fiber ; Catalysis ; Activated carbon ; Graphite ; Hydroxylation ; Surface modification ; Nanotechnology ; Inorganic chemistry ; Organic chemistry ; Composite material ; Chemistry ; Pyrolysis Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Mario Molinara | Rocco Cancelliere | Alessio Di Tinno | Luigi Ferrigno | М. В. Шуба | P. Kuzhir | Antonio Maffucci | Laura Micheli
Source: Sensors (article, 2022-10-21)
Field: Chemistry — Electrochemistry

A Deep Learning Approach to Organic Pollutants Classification Using Voltammetry This paper proposes a deep leaning technique for accurate detection and reliable classification of organic pollutants in water. The pollutants are detected by means of cyclic voltammetry characterizations made by using low-cost disposable screen-printed electrodes. The paper demonstrates the possibility of strongly improving the detection of such platforms by modifying them with nanomaterials. The classification is addressed by using a deep learning approach with convolutional neural networks. To this end, the results of the voltammetry analysis are transformed into equivalent RGB images by means of Gramian angular field transformations. The proposed technique is applied to the detection and classification of hydroquinone and benzoquinone, which are particularly challenging since these two pollutants have a similar electroactivity and thus the voltammetry curves exhibit overlapping peaks. The modification of electrodes by carbon nanotubes improves the sensitivity of a factor of about ×25, whereas the convolution neural network after Gramian transformation correctly classifies 100% of the experiments. Cyclic voltammetry ; Artificial intelligence ; Voltammetry ; Convolutional neural network ; Hydroquinone ; Deep learning ; Computer science ; Pattern recognition (psychology) ; Pollutant ; Materials science ; Chemistry ; Electrode ; Electrochemistry Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Marco Bertani | Annalisa Pallini | Marina Cocchi | Maria Cristina Menziani | Alfonso Pedone
Source: Journal of the American Ceramic Society (article, 2022-08-15)
Field: Materials Science — Ceramics and Composites

A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses Abstract A new self‐consistent empirical potential model based on the BMP potential [Bertani et al., Phys. Rev. Mat. 5 (2021) 045602] has been developed for the simulation of multicomponent borate and borosilicate glasses. We exploited the Bayesian optimization approach to create a set of parameters for the B–O interaction, which depends on the glass composition, and in particular on the R = ([A 2 O]+[AEO])/[B 2 O 3 ] (A = alkaline and AE alkaline‐earth ions) and K = [SiO 2 ]/[B 2 O 3 ] ratios. The obtained force field (FF) has been applied to several borate and borosilicate glass series containing, as modifier oxide, Na 2 O, Li 2 O, CaO, and MgO and tested on experimental data, such as the fraction of BO 4 (N 4 ), density, non‐bridging oxygen speciation, neutron diffraction spectra, 11 B, 29 Si, and 17 O magic angle spinning nuclear magnetic resonance. A comparison with other interatomic potentials available in literature has also been performed. The results show that the FF reproduces well almost all the abovementioned properties, showing excellent agreement with experimental data in a wide range of compositions. Borosilicate glass ; Boron ; Lithium borate ; Materials science ; Neutron diffraction ; Magic angle spinning ; Spectral line ; Ion ; Analytical Chemistry (journal) ; Oxide ; Mineralogy ; Diffraction ; Borate glass ; Chemistry ; Physics ; Optics ; Composite material ; Metallurgy Glass properties and applications ; Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography
Authors: Chandu Byram | Jagannath Rathod | Sree Satya Bharati Moram | Mangababu Akkanaboina | S. Venugopal Rao
Source: Nanomaterials (article, 2022-06-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Picosecond Laser-Ablated Nanoparticles Loaded Filter Paper for SERS-Based Trace Detection of Thiram, 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX), and Nile Blue Recently, filter paper (FP)-based surface-enhanced Raman scattering (SERS) substrates have stimulated significant attention owing to their promising advantages such as being low-cost, easy to handle, and practically suitable for real-field applications in comparison to the solid-based substrates. Herein, a simple and versatile approach of laser-ablation in liquid for the fabrication of silver (Ag)-gold (Au) alloy nanoparticles (NPs). Next, the optimization of flexible base substrate (sandpaper, printing paper, and FP) and the FP the soaking time (5−60 min) was studied. Further, the optimized FP with 30 min-soaked SERS sensors were exploited to detect minuscule concentrations of pesticide (thiram-50 nM), dye (Nile blue-5 nM), and an explosive (RDX-1,3,5-Trinitroperhydro-1,3,5-triazine-100 nM) molecule. Interestingly, a prominent SERS effect was observed from the Au NPs exhibiting satisfactory reproducibility in the SERS signals over ~1 cm2 area for all of the molecules inspected with enhancement factors of ~105 and relative standard deviation values of <15%. Furthermore, traces of pesticide residues on the surface of a banana and RDX on the glass slide were swabbed with the optimized FP substrate and successfully recorded the SERS spectra using a portable Raman spectrometer. This signifies the great potential application of such low-cost, flexible substrates in the future real-life fields. Materials science ; Substrate (aquarium) ; Raman spectroscopy ; Colloidal gold ; Filter paper ; Laser ablation ; Nanotechnology ; Reproducibility ; Analytical Chemistry (journal) ; Nanoparticle ; Laser ; Optics ; Chemistry ; Chromatography Gold and Silver Nanoparticles Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles ; Nanoparticles: synthesis and applications
Authors: Huaxian Jia | Matthew K. Horton | Yanan Wang | Shengjie Zhang | Kristin A. Persson | Sheng Meng | Miao Liu
Source: Advanced Science (article, 2022-07-24)
Field: Materials Science — Materials Chemistry

Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides The local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first-principles data of TM oxides, the local structures of TM cations are statistically analyzed to extract detailed information about cation site preference, bond length, site structural distortion, and cation magnetization. It is found that cation radius alone poorly describes the local structure of a transition metal oxide, while the statistics of coordination number as well as the TMO bond length distribution, especially that of the 3d TMs, can provide comprehensive knowledge for understanding the behavior of TM elements. Based on these statistics, the interplay of site distortion due to the Jahn-Teller effect, cation site similarity, and a new set of ionic radii are all obtained to chart the "persona" of transition metal ions in solids. Transition metal ; Ionic radius ; Valence (chemistry) ; Coordination number ; Ion ; Ionic bonding ; Bond length ; Oxide ; Chemistry ; Chemical physics ; Materials science ; Crystallography ; Crystal structure Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Solid-state spectroscopy and crystallography
Authors: Aurelia Li | Rocío Bueno-Pérez | David G. Madden | David Fairen‐Jiménez
Source: Chemical Science (review, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

From computational high-throughput screenings to the lab: taking metal–organic frameworks out of the computer Metal-organic frameworks (MOFs) are one of the most researched designer materials today, as their high tunability offers scientists a wide space to imagine all kinds of possible structures. Their uniquely flexible customisability spurred the creation of hypothetical datasets and the syntheses of more than 100 000 MOFs officially reported in the Cambridge Structural Database. To scan such large numbers of MOFs, computational high-throughput screenings (HTS) have become the customary method to identify the most promising structure for a given application, and/or to spot useful structure-property relationships. However, despite all these data-mining efforts, only a fraction of HTS studies have identified synthesisable top-performing MOFs that were then further investigated in the lab. In this perspective, we review these specific cases and suggest possible steps to push future HTS more systematically towards synthesisable structures. Throughput ; Computer science ; Metal-organic framework ; Computer architecture ; Chemistry ; Operating system ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Tarek A. Yousef | Rageh K. Hussein | Abdulrahman G. Alhamzani | Ahmed T. Al-Enazi | Mohammed B. AL-Osimi | Mortaga M. Abou–Krisha
Source: Metals (article, 2022-09-17)
Field: Materials Science — Materials Chemistry

Environment-Friendly Corrosion Inhibitors for Aluminum in Hydrochloric Acid: Quantum and Experimental Research Environment-friendly materials (e.g., Honey and Mint) are used as corrosion inhibitors for aluminum in hydrochloric acid (HCl) using both the density functional theory (DFT) at the B3LYP/6–31G* basis set level and semi-empirical methods (AM1, PM3, MINDO, and RM1). The aim of this study is to investigate the inhibition efficiency (%IE) in terms of their molecular structure. The quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔE), the charge on the reactive core, the hardness (η), and the total energy have all been computed. The MINDO method was used to measure the electronic energies and charge densities of the inhibitors that were used. Theoretical calculations were also carried out, with the findings correlating well with the experimental data. Gravimetry and gasometry measurements were used to investigate the effects of honey and mint on aluminum corrosion in a 1.0 M hydrochloric acid (HCl) solution. In acid solutions, honey and mint were found to be effective inhibitors of aluminum corrosion, with honey being the better option. Because of the adsorption of its components on aluminum surfaces, the inhibitory effect of the used inhibitors was addressed. The higher dipole moment of honey than that of mint caused the adsorption of honey on the aluminum surface better. The IEs measured by gravimetry and gasometry are almost identical. MINDO ; Hydrochloric acid ; Corrosion ; Adsorption ; Chemistry ; HOMO/LUMO ; Density functional theory ; Aluminium ; Molecular orbital ; Dipole ; Molecule ; Inorganic chemistry ; Physical chemistry ; Computational chemistry ; Analytical Chemistry (journal) ; Organic chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Magnesium Oxide Properties and Applications