jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Freddy Escobar-Teran | Hubert Perrot | Ozlëm Sel
Source: Physchem (article, 2023-09-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbon-Based Materials for Energy Storage Devices: Types and Characterization Techniques The urgent need for efficient energy storage devices (supercapacitors and batteries) has attracted ample interest from scientists and researchers in developing materials with excellent electrochemical properties. Electrode material based on carbon, transition metal oxides, and conducting polymers (CPs) has been used. Among these materials, carbon has gained wide attention in Electrochemical double-layer capacitors (EDLC) due to its variable morphology of pores and structural properties as well as its remarkable electrical and mechanical properties. In this context, the present review article summarizes the history of supercapacitors and the basic function of these devices, the type of carbon electrode materials, and the different strategies to improve the performance of these devices. In addition, we present different approaches to studying the charging mechanism of these devices through different electrochemical techniques existing in the literature, since a deeper understanding of the interfacial charge storage mechanisms is also crucial in the elaboration and performance of the electrode material. We make a comparison of the different techniques and present their advantages and challenges. Taking these advances into account, we consider that the coupling between two methods/techniques provides a better understanding of the charge storage mechanisms in energy storage devices. Supercapacitor ; Energy storage ; Electrochemical energy storage ; Nanotechnology ; Context (archaeology) ; Characterization (materials science) ; Materials science ; Capacitor ; Carbon fibers ; Electrode ; Electrochemistry ; Computer science ; Electrical engineering ; Voltage ; Engineering ; Composite material ; Chemistry ; Power (physics) Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Conducting polymers and applications
Authors: Florian M. Schenk | Till Zellweger | Dhananjeya Kumaar | Darijan Bošković | Simon Wintersteller | Pavlo Solokha | Serena De Negri | Alexandros Emboras | Vanessa Wood | Maksym Yarema
Source: ACS Nano (article, 2023-12-20)
Field: Materials Science — Materials Chemistry

Phase-Change Memory from Molecular Tellurides Phase-change memory (PCM) is an emerging memory technology based on the resistance contrast between the crystalline and amorphous states of a material. Further development and realization of PCM as a mainstream memory technology rely on innovative materials and inexpensive fabrication methods. Here, we propose a generalizable and scalable solution-processing approach to synthesize phase-change telluride inks in order to meet demands for high-throughput material screening, increased energy efficiency, and advanced device architectures. Bulk tellurides, such as Sb<sub>2</sub>Te<sub>3</sub>, GeTe, Sc<sub>2</sub>Te<sub>3</sub>, and TiTe<sub>2</sub>, are dissolved and purified to obtain inks of molecular metal telluride complexes. This allowed us to unlock a wide range of solution-processed ternary tellurides by the simple mixing of binary inks. We demonstrate accurate and quantitative composition control, including prototype materials (Ge-Sb-Te) and emerging rare-earth-metal telluride-doped materials (Sc-Sb-Te). Spin-coating and annealing convert ink formulations into high-quality, phase-pure telluride films with preferred orientation along the (00l) direction. Deposition engineering of liquid tellurides enables thickness-tunable films, infilling of nanoscale vias, and film preparation on flexible substrates. Finally, we demonstrate cyclable and non-volatile prototype memory devices, achieving performance indicators such as resistance contrast and low reset energy on par with state-of-the-art sputtered PCM layers. Materials science ; Telluride ; Amorphous solid ; Annealing (glass) ; Nanotechnology ; Fabrication ; Phase-change memory ; Metallurgy ; Layer (electronics) ; Chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Tomasz Błachowicz | Andrea Ehrmann
Source: Membranes (review, 2023-04-18)
Field: Materials Science — Polymers and Plastics

Optical Properties of Electrospun Nanofiber Mats Electrospun nanofiber mats are usually applied in fields where their high specific surface area and small pore sizes are important, such as biotechnology or filtration. Optically, they are mostly white due to scattering from the irregularly distributed, thin nanofibers. Nevertheless, their optical properties can be modified and become highly important for different applications, e.g., in sensing devices or solar cells, and sometimes for investigating their electronic or mechanical properties. This review gives an overview of typical optical properties of electrospun nanofiber mats, such as absorption and transmission, fluorescence and phosphorescence, scattering, polarized emission, dyeing and bathochromic shift as well as the correlation with dielectric constants and the extinction coefficient, showing which effects may occur and can be measured by which instruments or used for different applications. Nanofiber ; Bathochromic shift ; Materials science ; Molar absorptivity ; Scattering ; Absorption (acoustics) ; Phosphorescence ; Dielectric ; Nanotechnology ; Light scattering ; Composite material ; Filtration (mathematics) ; Optoelectronics ; Fluorescence ; Optics Conducting polymers and applications ; Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: George A. Marchant | A. Miguel | Bora Karasulu | Lívia B. Pártay
Source: npj Computational Materials (article, 2023-07-27)
Field: Materials Science — Materials Chemistry

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials Abstract We demonstrate how the many-body potential energy landscape of carbon can be explored with the nested sampling algorithm, allowing for the calculation of its pressure-temperature phase diagram. We compare four interatomic potential models: Tersoff, EDIP, GAP-20 and its recently updated version, GAP-20U. Our evaluation is focused on their macroscopic properties, melting transitions, and identifying thermodynamically stable solid structures up to at least 100 GPa. The phase diagrams of the GAP models show good agreement with experimental results. However, we find that the models’ description of graphite includes thermodynamically stable phases with incorrect layer spacing. By adding a suitable selection of structures to the database and re-training the potential, we have derived an improved model — GAP-20U+gr — that suppresses erroneous local minima in the graphitic energy landscape. At extreme high pressure nested sampling identifies two novel stable structures in the GAP-20 model, however, the stability of these is not confirmed by electronic structure calculations, highlighting routes to further extend the applicability of the GAP models. Phase diagram ; Maxima and minima ; Band gap ; Stability (learning theory) ; Interatomic potential ; Energy landscape ; Statistical physics ; Graphite ; Crystal structure prediction ; Carbon fibers ; Space (punctuation) ; Phase space ; Materials science ; Electronic structure ; Chemical physics ; Phase (matter) ; Computer science ; Physics ; Thermodynamics ; Chemistry ; Molecular dynamics ; Condensed matter physics ; Algorithm ; Computational chemistry ; Crystal structure ; Mathematics ; Crystallography ; Quantum mechanics ; Machine learning Machine Learning in Materials Science ; High-pressure geophysics and materials ; Advanced Chemical Physics Studies
Authors: Florian D’Ambra | Gérard Gebel
Source: Science and Technology for Energy Transition (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Literature review: state-of-the-art hydrogen storage technologies and Liquid Organic Hydrogen Carrier (LOHC) development Greenhouse gas anthropogenic emissions have triggered global warming with increasingly alarming consequences, motivating the development of carbon-free energy systems. Hydrogen is proposed as an environmentally benign energy vector to implement this strategy, but safe and efficient large-scale hydrogen storage technologies are still lacking to develop a competitive Hydrogen economy. LOHC (Liquid Organic Hydrogen Carrier) improves the storage and handling of hydrogen by covalently binding it to a liquid organic framework through catalytic exothermic hydrogenation and endothermic dehydrogenation reactions. LOHCs are oil-like materials that are compatible with the current oil and gas infrastructures. Nevertheless, their high dehydrogenation enthalpy, platinoid-based catalysts, and thermal stability are bottlenecks to the emergence of this technology. In this review, hydrogen storage technologies and in particular LOHC are presented. Moreover, potential reactivities to design innovative LOHC are discussed. Dehydrogenation ; Hydrogen storage ; Hydrogen technologies ; Hydrogen ; Energy carrier ; Endothermic process ; Catalysis ; Waste management ; Renewable energy ; Hydrogen economy ; Materials science ; Chemical engineering ; Hydrogen fuel ; Chemistry ; Organic chemistry ; Engineering Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Maria A. Osipenko | Jakub Karczewski | Michał Dominów | Marta Prześniak‐Welenc | Iryna Makarava | И. И. Курило | Dzmitry S. Kharytonau | Jacek Ryl
Source: Measurement (article, 2023-10-09)
Field: Materials Science — Biomaterials

Multisine impedimetric monitoring with an in-depth distribution of relaxation times analysis of WE43 and AZ31 magnesium alloys corrosion This research aims to develop and utilize an impedance-based tool for monitoring non-stationary electrochemical processes, coupling the multisinusoidal perturbation signal approach and distribution of relaxation times (DRT) analysis for the first time. The approach was used to distinguish independent processes occurring at the surface of AZ31 and WE43 Mg alloys undergoing corrosion in Hank’s Balanced Salt Solution at 37 °C. We highlighted two common processes related to corrosion product layer formation. Detailed DEIS-DRT analysis was capable of real-time identification of a unique third process for the WE43 alloy, resulting from a spatially localized filiform corrosion attack in the vicinity of intermetallic particles. The proposed tool proved to be highly efficient in terms of studying non-stationary processes, while the DRT analysis allowed for an in-depth and precise localization of the number and the kinetics of the ongoing processes. The corrosion mechanism description was supported by numerous microscopic and spectroscopic tools. Materials science ; Magnesium ; Magnesium alloy ; Corrosion ; Relaxation (psychology) ; Metallurgy Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; Corrosion Behavior and Inhibition
Authors: Wenrui Chen | Boran Li | Guanbin Gao | Taolei Sun
Source: Interdisciplinary materials (article, 2023-09-01)
Field: Materials Science — Biomaterials

Chiral supramolecular nanomaterials: From chirality transfer and amplification to regulation and applications Abstract Chirality is an omnipresent structural feature found in nature. The transfer and amplification of chirality are widely recognized phenomena. In appropriate solvents, chiral molecules can self‐assemble into diverse chiral supramolecular nanomaterials with unique properties. In the past two decades, there has been a growing number of reported chiral supramolecular nanomaterials. Significant advancements have been made in the transfer and amplification of chirality within these materials, as well as their regulation and applications. Therefore, it is essential to summarize the progress made in this field. Here we present a comprehensive overview of the latest advancements in chiral supramolecular nanomaterials, ranging from chirality transfer and amplification to regulation and applications. This review aims to deepen our understanding of the fundamental origins of inherent chirality in the chiral supramolecular nanomaterials, while also providing a reference for expanding their potential applications. Chirality (physics) ; Supramolecular chemistry ; Supramolecular chirality ; Nanomaterials ; Nanotechnology ; Materials science ; Chemistry ; Molecule ; Physics ; Organic chemistry Supramolecular Self-Assembly in Materials ; Surface Chemistry and Catalysis ; Covalent Organic Framework Applications
Authors: Wanying Wei | Michael Wildy | Kai Xu | John Schossig | Xiao Hu | Dong Choon Hyun | Wenshuai Chen | Cheng Zhang | Ping Lü
Source: Langmuir (article, 2023-06-30)
Field: Materials Science — Biomaterials

Advancing Nanofiber Research: Assessing Nonsolvent Contributions to Structure Using Coaxial Electrospinning In this study, we explored the influence of molecular interactions and solvent evaporation kinetics on the formation of porous structures in electrospun nanofibers, utilizing polyacrylonitrile (PAN) and polystyrene (PS) as model polymers. The coaxial electrospinning technique was employed to control the injection of water and ethylene glycol (EG) as nonsolvents into polymer jets, demonstrating its potential as a powerful tool for manipulating phase separation processes and fabricating nanofibers with tailored properties. Our findings highlighted the critical role of intermolecular interactions between nonsolvents and polymers in governing phase separation and porous structure formation. Additionally, we observed that the size and polarity of nonsolvent molecules affected the phase separation process. Furthermore, solvent evaporation kinetics were found to significantly impact phase separation, as evidenced by less distinct porous structures when using a rapidly evaporating solvent like tetrahydrofuran (THF) instead of dimethylformamide (DMF). This work offers valuable insights into the intricate relationship between molecular interactions and solvent evaporation kinetics during electrospinning, providing guidance for researchers developing porous nanofibers with specific characteristics for various applications, including filtration, drug delivery, and tissue engineering. Electrospinning ; Nanofiber ; Polymer ; Chemical engineering ; Polyacrylonitrile ; Materials science ; Ethylene glycol ; Polystyrene ; Porosity ; Polymer chemistry ; Evaporation ; Kinetics ; Phase (matter) ; Solvent ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material ; Thermodynamics Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Debidatta Behera | Boumaza Akila | Rabie Amraoui | S. Kadri | Sanat Kumar Mukherjee | Mostafa M. Salah | Ahmed Saeed
Source: Crystals (article, 2023-10-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Excellent Thermoelectric Performance in KBaTh (Th = Sb, Bi) Based Half-Heusler Compounds and Design of Actuator for Efficient and Sustainable Energy Harvesting Applications To examine the structural, optoelectronic, thermodynamic, and thermoelectric properties of KBaTh (Th = Sb, Bi) half-Heuslers, we used the full potential, linearized augmented plane wave (FP_LAPW) approach as in the Wien2K simulator. Generalized gradient approximation (GGA), technique, was used for the structural optimization. Mechanical stability and ductility were inherent characteristics of the studied KBaTh (Th = Sb, Bi). Having band gaps of 1.31 eV and 1.20 eV for the KBaTh (Th = Sb, Bi) compounds, they have a semiconducting character. The KBaTh (Th = Sb, Bi) compounds are suggested for use in optoelectronic devices based on studies of their optical characteristics. Thermoelectric properties were investigated using the Boltzmann transport provided by the BoltzTraP software. Since the acquired figures of merit (ZT) values for the KBaTh (Th = Sb, Bi) compounds are all almost equal to one at room temperature, this demonstrates that these substances can be used in thermoelectric devices. Additionally, we used the Slack method to determine the lattice thermal conductivity of KBaTh (Th = Sb, Bi). Our research shows that the half-Heusler compounds under investigation increase actuator response time and hence can be considered as good materials for actuators. Thermoelectric effect ; WIEN2k ; Materials science ; Optoelectronics ; Actuator ; Thermal conductivity ; Figure of merit ; Boltzmann constant ; Band gap ; Condensed matter physics ; Thermodynamics ; Electrical engineering ; Electronic structure ; Composite material ; Physics ; Engineering Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Antonios M. Alvertis | Jonah B. Haber | Edgar A. Engel | Sahar Sharifzadeh | Jeffrey B. Neaton
Source: Physical Review Letters (article, 2023-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular, how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here, we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. We find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and, while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized. Exciton ; Phonon ; Condensed matter physics ; Physics ; Materials science Organic and Molecular Conductors Research ; Solid-state spectroscopy and crystallography ; Mechanical and Optical Resonators
Authors: Emanuele Marino | Daniel J. Rosen | Shengsong Yang | Esther H. R. Tsai | Christopher B. Murray
Source: Nano Letters (article, 2023-05-15)
Field: Materials Science — Materials Chemistry

Temperature-Controlled Reversible Formation and Phase Transformation of 3D Nanocrystal Superlattices Through In Situ Small-Angle X-ray Scattering For decades, the spontaneous organization of nanocrystals into superlattices has captivated the scientific community. However, achieving direct control over the formation of the superlattice and its phase transformations has proven to be a grand challenge, often resulting in the generation of multiple symmetries under the same experimental conditions. Here, we achieve direct control over the formation of the superlattice and its phase transformations by modulating the thermal energy of a nanocrystal dispersion without relying on solvent evaporation. We follow the temperature-dependent dynamics of the self-assembly process using synchrotron-based small-angle X-ray scattering. When cooled below -24.5 °C, lead sulfide nanocrystals form micrometer-sized three-dimensional phase-pure body-centered cubic superlattices. When cooled below -35.1 °C, these superlattices undergo a collective diffusionless phase transformation that yields denser body-centered tetragonal phases. These structural changes can be reversed by increasing the temperature of the dispersion and may lead to the direct modulation of the optical properties of these artificial solids. Superlattice ; Nanocrystal ; Materials science ; Tetragonal crystal system ; Lead sulfide ; Scattering ; Phase (matter) ; Chemical physics ; Condensed matter physics ; Crystallography ; Nanotechnology ; Optics ; Crystal structure ; Chemistry ; Optoelectronics ; Quantum dot ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; nanoparticles nucleation surface interactions
Authors: Shivani B. Mishra | Tanvi Bhatt | Hitesh Kumar | Rupshee Jain | Satish Shilpi | Vikas Jain
Source: Frontiers in Pharmacology (review, 2023-03-15)
Field: Materials Science — Biomaterials

Nanoconstructs for theranostic application in cancer: Challenges and strategies to enhance the delivery Nanoconstructs are made up of nanoparticles and ligands, which can deliver the loaded cargo at the desired site of action. Various nanoparticulate platforms have been utilized for the preparation of nanoconstructs, which may serve both diagnostic as well as therapeutic purposes. Nanoconstructs are mostly used to overcome the limitations of cancer therapies, such as toxicity, nonspecific distribution of the drug, and uncontrolled release rate. The strategies employed during the design of nanoconstructs help improve the efficiency and specificity of loaded theranostic agents and make them a successful approach for cancer therapy. Nanoconstructs are designed with a sole purpose of targeting the requisite site, overcoming the barriers which hinders its right placement for desired benefit. Therefore, instead of classifying modes for delivery of nanoconstructs as actively or passively targeted systems, they are suitably classified as autonomous and nonautonomous types. At large, nanoconstructs offer numerous benefits, however they suffer from multiple challenges, too. Hence, to overcome such challenges computational modelling methods and artificial intelligence/machine learning processes are being explored. The current review provides an overview on attributes and applications offered by nanoconstructs as theranostic agent in cancer. Nanotechnology ; Computer science ; Cancer therapy ; Drug delivery ; Cancer treatment ; Cancer ; Risk analysis (engineering) ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications