jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: N.S. Karthikeyan | C. Prabhakaran | R. Akilan
Source: Materials Technology Reports (article, 2024-12-24)
Field: Materials Science — Materials Chemistry

Thermoelectric materials—Challenges, approaches and classes Thermoelectric (TE) materials have gained significant attention in recent days for their ability to convert waste heat energy into electrical energy. Numerous advances in new and a unique thermoelectric materials have been developed during the last decades due to their ease of device fabrication technique and technology. Thermoelectric research has become a hotspot in materials science over the recent years due to its promising global necessity in energy generation, energy conservation and subsequent utilization. Here this article seeks to highlight some of the recent advances in thermoelectric research such as criteria for ideal TE materials, various strategies that are in practice to improve TE performance and different methodologies adopted in the preparation of TE-based materials. This article also highlights some of the explored state-of-art materials in thermoelectric research to layout a grid for future purposes. Thermoelectric effect ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Hanyu Hu | Sami Soudani | Jonathan Hamon | Nicolas Trcera | Michaël Paris | Yann Morizet
Source: Glass Europe (article, 2024-12-20)
Field: Materials Science — Ceramics and Composites

Multi-Spectroscopic Investigations for Comprehensive Structural Analysis of Aluminoborosilicate Glasses: II. Relation Between the Glass Structure and Chemical Properties Investigating how the chemical composition of glass influences its network structure is a crucial aspect in glass research. In this study, we have used the concept of glass optical basicity (Λglass), calculated from the chemical composition, to explore the relationship between the oxygen chemical environment and various structural parameters within complex network of Na- or/and Ca-bearing aluminoborosilicate glasses. We also incorporated extensive structural data from different glass systems reported in the literature. Our findings demonstrate a strong correlation between optical basicity and the following parameters: the maximum binding energy (B.E.) positions of the XPS O1s spectra, the chemical shifts of 23Na and 27Al from NMR spectra, the Ca-O distances from Ca K-edge XAS spectra, and the non-bridging oxygen (NBO) content calculated from 11B and 27Al NMR data. Furthermore, in low polymerization glasses, optical basicity also shows a strong correlation with the N4 values (proportion of BO4 species) obtained from 11B NMR spectra and the apparent average n value of Qn units derived from Raman spectra. The higher optical basicity aluminoborosilicate glasses is associated with higher oxygen binding energies, shorter Na-O and Ca-O distances, smaller Al-O-Si bond angles, higher NBO contents and lower degrees of network polymerization. This work provides new insights in using glass optical basicity for optimizing formulations of functional glasses and studying the effects of various components within glass systems. Natural bond orbital ; Raman spectroscopy ; Chemical composition ; Chemical shift ; Spectral line ; Polymerization ; Oxygen ; NMR spectra database ; Analytical Chemistry (journal) ; X-ray photoelectron spectroscopy ; Monomer ; Glass transition ; Materials science ; Chemistry ; Physical chemistry ; Molecule ; Nuclear magnetic resonance ; Polymer ; Optics ; Organic chemistry ; Physics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Phase-change materials and chalcogenides
Authors: Aleksandar Kondinski | Nadiia I. Gumerova | Annette Rompel
Source: Data (article, 2024-10-29)
Field: Materials Science — Materials Chemistry

Curated Polyoxometalate Formula Dataset Reticular and cluster materials often feature complex formulas, making a comprehensive overview challenging due to the need to consult various resources. While datasets have been collected for metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolites, among others, there remains a gap in systematically organized information for polyoxometalates. This paper introduces a carefully curated dataset of 1984 polyoxometalate (POM) and related cluster metal oxide formula instances, currently connecting over 2500 POM material instances. These POM instances incorporate 75 different chemical elements, with compositions ranging from binary to octonary element clusters. This dataset not only enhances accessibility to polyoxometalate data but also aims to facilitate further research and development in the study of these complex inorganic compounds. Polyoxometalate ; Computer science ; Information retrieval ; Chemistry ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Chemical Synthesis and Reactions ; Advanced Nanomaterials in Catalysis
Authors: Niklas Geue | Richard E. P. Winpenny | Perdita E. Barran
Source: ChemRxiv (preprint, 2024-01-09)
Field: Chemistry — Spectroscopy

Ion Mobility Mass Spectrometry for Synthetic Molecules: Expanding the Analytical Toolbox Understanding the composition, structure and stability of synthetic molecules is crucial for their design, yet currently the analytical tools commonly used do not readily provide this information, particularly for larger complex analytes above M = 500 Da. In this perspective, we show how ion mobility mass spectrometry (IM-MS), in combination with tandem mass spectrometry, computational methods and other complementary techniques, can be used to structurally characterise new synthetic molecules, make and predict new complexes, monitor disassembly processes and determine stability. Using IM-MS, we present an experimental and computational framework for the analysis and design of complex molecular architectures such as (metallo)supramolecular cages, interlocked molecules, rotaxanes, dendrimers, polymers and host-guest complexes. Dendrimer ; Molecule ; Mass spectrometry ; Supramolecular chemistry ; Chemistry ; Tandem mass spectrometry ; Ion-mobility spectrometry ; Nanotechnology ; Toolbox ; Combinatorial chemistry ; Computer science ; Materials science ; Organic chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Molecular Sensors and Ion Detection
Authors: Foteini-Maria Papadopoulou | Spyridon Soulis | Aikaterini-Flora Trompeta | Costas A. Charitidis
Source: Materials (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Thin and Flexible PANI/PMMA/CNF Forest Films Produced via a Two-Step Floating Catalyst Chemical Vapor Deposition In this paper, we explore a straightforward two-step method to produce high-purity, vertically aligned multi-walled carbon nanofibres (MWCNFs) via chemical vapor deposition (CVD). Two distinct solutions are utilized for this CVD method: a catalytic solution consisting of ferrocene and acetonitrile (ACN) and a carbon source solution with camphor and ACN. The vapors of the catalytic solution inserted in the reaction chamber through external boiling result in a floating catalyst CVD approach that produces vertically aligned CNFs in a consistent manner. CNFs are grown in a conventional CVD horizontal reactor at 850 °C under atmospheric pressure and characterized by Raman spectroscopy, scanning and transmission electron microscopy (SEM and TEM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA). Coating the MWCNTs with polymethyl methacrylate (PMMA) while still on the Si substrate retains the structure and results in a flexible, conductive thin film suitable for flexible electrodes. The film is 62 μm thick and stable in aqueous solutions, capable of withstanding further processing, such as electropolymerization with polyaniline, to be used for energy storage applications. Materials science ; Thermogravimetric analysis ; Chemical vapor deposition ; Chemical engineering ; Polyaniline ; Thin film ; Raman spectroscopy ; Substrate (aquarium) ; Catalysis ; Ferrocene ; Coating ; Composite material ; Nanotechnology ; Polymer ; Electrode ; Organic chemistry ; Polymerization ; Electrochemistry ; Chemistry Carbon Nanotubes in Composites ; Supercapacitor Materials and Fabrication ; Graphene research and applications
Authors: Jiahui Liu | Jesper Byggmästar | Zheyong Fan | Bing Bai | Ping Qian | Yanjing Su
Source: arXiv (Cornell University) (preprint, 2024-11-05)
Field: Materials Science — Materials Chemistry

Utilizing a machine-learned potential to explore enhanced radiation tolerance in the MoNbTaVW high-entropy alloy High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient machine-learned interatomic potential for the MoNbTaVW quinary system. This potential achieves computational speeds comparable to the embedded-atom method (EAM) potential, allowing us to conduct a comprehensive investigation of the primary radiation damage through molecular dynamics simulations. Threshold displacement energies (TDEs) in the MoNbTaVW HEA are investigated and compared with pure metals. A series of displacement cascade simulations at primary knock-on atom energies ranging from 10 to 150 keV reveal significant differences in defect generation and clustering between MoNbTaVW HEA and pure W. In HEAs, we observe more surviving Frenkel pairs (FPs) but fewer and smaller interstitial clusters compared to W, indicating superior radiation tolerance. We propose extended damage models to quantify the radiation dose in the MoNbTaVW HEA, and suggest that one reason for their enhanced resistance is subcascade splitting, which reduces the formation of interstitial clusters. Our findings provide critical insights into the fundamental irradiation resistance mechanisms in refractory body-centered cubic alloys, offering guidance for the design of future radiation-tolerant materials. Alloy ; Entropy (arrow of time) ; Computer science ; Statistical physics ; Artificial intelligence ; Materials science ; Physics ; Thermodynamics ; Metallurgy Nuclear Materials and Properties ; Additive Manufacturing Materials and Processes ; High Entropy Alloys Studies
Authors: Md. Ashraful Alam | Md. Al-Amin | Md. Ariful Islam
Source:  (review, 2024-01-26)
Field: Materials Science — Materials Chemistry

A Critical Review on Synthesis and Sensing: Implications of Carbon Nanotube Development for Future Technologies Researchers from various disciplines have shown great interest in carbon nanotubes (CNTs) due to their exceptional nanostructures and distinct electronic, mechanical, and optical characteristics.Carbon nanotubes (CNTs) have shown great potential in various fields, including nanocomposites and biomedicine, making them particularly advantageous in the domain of sensing technologies.This review provides a critical analysis of the progression of carbon nanotube (CNT) synthesis techniques, starting from arc discharge and progressing to chemical vapor deposition.The focus is on the inherent trade-offs that exist between the yield, purity, and cost associated with these methods.Furthermore, the review examines a diverse array of sensing applications, encompassing glucose, pH, and quaternary ammonium compounds (QAC) sensors, among others.Considerable emphasis is placed on the prospective capacity of carbon nanotube (CNT) sensors to significantly transform analytical methodologies by providing enhanced sensitivity, specificity, and the potential for downsizing.This review seeks to offer insights into the opportunities and challenges associated with carbon nanotube (CNT)based sensing technologies by conducting a thorough analysis of existing literature.Additionally, it aims to provide a forward-looking perspective on the future potential of these technologies.If these nanostructures are successfully developed, they possess the potential to initiate a novel phase of technological progress, thereby transforming our quality of life in unprecedented manners.I. Carbon nanotube ; Nanotechnology ; Materials science ; Computer science Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Nanopore and Nanochannel Transport Studies
Authors: Rubin Gulaboski
Source: Macedonian Journal of Chemistry and Chemical Engineering (article, 2024-05-19)
Field: Chemistry — Electrochemistry

Visionary figures in the field of electrochemistry who revolutionized voltammetry Understanding energetics and electron behavior has been pivotal in elucidating numerous fundamental phenomena, including electricity, corrosion, respiration, energy generation in biological systems, intermolecular interactions within living organisms, organic synthesis, drug development, enzyme functions, and the design of biosensors, among others. As 2024 records the centennial anniversary of the completion of the first polarograph by Nobel laureate Jaroslav Heyrovský (awarded the Nobel Prize in Chemistry in 1959), it presents an opportune moment to pay tribute to several eminent electrochemists who have made significant contributions to the field of voltammetric techniques. Following our recent acknowledgment of the outstanding women who have made substantial contributions to voltammetry in a prior publication, this article aims to briefly highlight the major achievements of several distinguished male figures in the field (Jaroslav Heyrovský, Allen J. Bard, Christian Amatore, Richard Compton, Jean-Michel Savéant, Fraser Armstrong, Fritz Scholz, Joseph Wang, Milivoj Lovrić, Valentin Mirčeski, Alan M. Bond). Given that many of these remarkable personalities have contributed both as authors and referees for the Macedonian Journal of Chemistry and Chemical Engineering, this tribute serves as a fitting acknowledgment of their remarkable accomplishments on the occasion of the journal's 50th anniversary. Voltammetry ; Electrochemistry ; Cyclic voltammetry ; Field (mathematics) ; Analytical Chemistry (journal) ; Materials science ; Nanotechnology ; Chemistry ; Environmental chemistry ; Physical chemistry ; Electrode ; Mathematics Electrochemical Analysis and Applications
Authors: Riadh Lakhmi | Jean-Paul Viricelle | Rouba Alrammouz | Mathilde Rieu
Source: Preprints.org (preprint, 2024-01-03)
Field: Chemistry — Electrochemistry

Modeling of Electrochemical SOFC- Based Sensors Electrochemical sensors have been used for many decades. Yet, modeling of such sensors used in electrolysis mode is poorly documented, especially in the case parallel action of multiple gases. Those ones are of great interest since they constitute the first brick to bring information on natures and concentrations of a gaseous mixture composition thanks to grey box modeling of sensors array for example. Based on Butler Volmer&amp;rsquo;s equations, a model assuming parallel reactions at gold cathode has been introduced in this article and confronted to experimental results. Establishment of the model is based on the extraction of 3 variables: the charge transfer coefficient &amp;ldquo;&amp;alpha;&amp;rdquo;, the reaction order &amp;gamma;, and the reaction constant rate k0. Tests performed without pollutants and with different concentrations of oxygen could be nicely fitted by the model. Then, the influence of polarization current on the 3 variables of the model has been evaluated showing a clear influence on the constant rate and the reaction order. Also, increasing the polarization current enabled us to get selectivity to oxidant gases. Similarly, the effect of the oxygen concentration was evaluated. Results showed that, in this case, the charge transfer coefficients &amp;ldquo;&amp;alpha;&amp;rdquo; obtained for oxidant gases is quite different that the ones obtained in the polarization current varying conditions. Therefore, the model will be interesting in situations where polarization current and oxygen content are not varied together. Variation of polarization current can be quite interesting to get increased information for multivariate analysis purpose in constant oxygen content situations. Besides, other parameters have are required for applications in which the oxygen content is bound to change like exhaust gases or combustion. Polarization (electrochemistry) ; Concentration polarization ; Cathode ; Electrolysis ; Oxygen ; Charge transfer coefficient ; Chemistry ; Analytical Chemistry (journal) ; Electrochemistry ; Thermodynamics ; Reaction rate constant ; Electrode ; Physics ; Environmental chemistry ; Physical chemistry ; Kinetics ; Cyclic voltammetry ; Organic chemistry Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Analytical Chemistry and Sensors
Authors: Javed Iqbal | Inayatullah Soomro | Mumtaz Hussain Mahar | Usama Gulzar
Source: VFAST Transactions on Software Engineering (article, 2024-06-02)
Field: Materials Science — Materials Chemistry

Exploring Long-Range Order in Diblock Copolymers through Cell Dynamic Simulations Soft materials have played an important role in the development of nanotechnology over the past decade. Diblock copolymer systems in these soft materials have opened up new avenues of research, introducing discoveries in experimental and theoretical research in the bulk and melt states. To this end, computer programming has advanced the simulation of soft materials through mathematical models that have enabled the prediction of novel ordered structures and morphologies from simulations on long-range order. Using this approach proved to be cost-effective and time-efficient. There are many mathematical models for predicting novel morphologies in diblock copolymer systems by computer simulation. Still, cell dynamic simulation (CDS) stands out for its efficiency and robustness in achieving long-range order. This paper presents a cell dynamic simulation model for predicting simulation results by examining flow, deformation and phase transitions within diblock copolymer systems in curvilinear coordinate systems. The paper insight into the interpretation, understanding, scope, and application of the partial differential equations involved in the model by presenting a block diagram of the CDS model with a modified algorithm. A numerically consistent CDS numerical scheme is developed. Laplacian is involved in the CDS model based on curvilinear geometries to solve regular and irregular system boundaries. Also, self-assembly, phase separation mechanism, predicted results and applications in diblock copolymer systems are highlighted. Finally, the results of the CDS model are also presented for comparison with other models. Copolymer ; Range (aeronautics) ; Order (exchange) ; Materials science ; Short range order ; Statistical physics ; Computer science ; Physics ; Polymer ; Composite material ; Condensed matter physics ; Economics Block Copolymer Self-Assembly ; Theoretical and Computational Physics ; Material Dynamics and Properties
Authors: Ziaul Raza Khan | M. S. Khan | Zaheer Abbas | Abdullah S. Alshammari | Mohammed Bouzidi | Mansour Mohamed
Source: Physica Scripta (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Acetone sensitivity and quantum capacitance of novel modified TiO<sub>2</sub> nanosheet: A DFT investigation Abstract Despite being relatively new to 2D nanoworld, TiO 2 nanosheets (TiO 2 NS) are rapidly gaining prominence as highly effective materials for chemical sensor, photocatalysis and electrochemical energy storage. In this study, the potential of density functional theory employ to thoroughly investigate how defects and dopants influence the physical properties of TiO 2 nanosheets (TiO 2 NS). Our research aims to reveal the fascinating interactions that occur between both pristine and defective lepidocrocite-type TiO 2 nanosheets when exposed to acetone molecules. Furthermore, we are eager to explore the compelling concept of quantum capacitance in the defected and doped nanosheets, opening new avenues for innovation in material science. The TiO 2 NS having an energy band gap of 3.48 eV, exhibits new impurity state near the Fermi level on incorporation of oxygen or titanium vacancy (O V or Ti V ). These states in the O V (1)/Ti V (3)- TiO 2 NS play an important role in holding acetone molecules with adsorption energies (E ads ) of −2.37 eV/–1.83 eV. Various electronic analyses, including Mulliken population, inter-frontier orbital, and electron difference density (EDD) plots, all point to an apparent dispersion of electronic charge from acetone to the O V (1)/Ti V (3)-TiO 2 NS. Contrary to these findings the pristine and O V (2)-TiO 2 nanosheets weakly hold the acetone molecule. Engineering the surface morphology of TiO 2 NS either by creating O V /Ti V defect or N/Sc/V doping results in robust quantum capacitance appearing in the electrolytic range of −1.00 V to 1.00 V. Titanium deficient TiO 2 NS has wide spread large C Q spectra with C Qmax and Q max of 1198 μF cm −2 and 512 μC cm −2 ; respectively. The O V (1)/O V (2)- TiO 2 NS shows low intense C Q peaks in negative voltage region. Doping with N, Sc, and V has a profound impact on the quantum capacitance of TiO 2 NS. In particular, Sc doping introduces remarkable C Q spectra in the positive region. This demonstrates that defected and doped TiO 2 NS holds great promise for applications in acetone sensing and energy storage devices. Nanosheet ; Density functional theory ; Materials science ; Dopant ; Fermi level ; Density of states ; Band gap ; Nanotechnology ; HOMO/LUMO ; Capacitance ; Doping ; Chemical physics ; Molecule ; Electron ; Condensed matter physics ; Computational chemistry ; Physical chemistry ; Physics ; Chemistry ; Optoelectronics ; Organic chemistry ; Quantum mechanics Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors ; Quantum Dots Synthesis And Properties