jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xing Liu | Yanli Du | Stefanos Mourdikoudis | Guangchao Zheng | Kwok‐Yin Wong
Source: Advanced Optical Materials (article, 2023-04-03)
Field: Materials Science — Materials Chemistry

Chiral Magnetic Oxide Nanomaterials: Magnetism Meets Chirality Abstract Chiral magnetic oxide nanomaterials (CMONs), which combine the beneficial effects of chirality and magnetism in a single unit, have found applications in biomedical, optical, and electronic devices as well as in catalysis and sensing. This is largely due to the simultaneous presence of magnetic properties, catalytic activity, biocompatibility and optical activity, or magneto‐optical effects, which are circular polarization and magnetization dependent. This review summarizes the key findings derived from recent research works on the synthesis, properties, and applications of CMONs. The three main approaches in the synthesis and property tuning of CMONs, namely, post‐functionalization, in situ approach, and assembly with soft templates, are discussed. A summary and some future prospects of the CMONs with respect to their synthetic routes, chirality origin, and applications are also provided. Magnetism ; Chirality (physics) ; Nanomaterials ; Materials science ; Nanotechnology ; Magnetization ; Surface modification ; Magnetic field ; Condensed matter physics ; Chemistry ; Physics ; Physical chemistry Copper-based nanomaterials and applications ; Iron oxide chemistry and applications ; Characterization and Applications of Magnetic Nanoparticles
Authors: Linnéa Andersson | Chao Zhang
Source: Current Opinion in Electrochemistry (article, 2023-10-06)
Field: Chemistry — Electrochemistry

Molecular dynamics simulations of metal-electrolyte interfaces under potential control The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical reactivities under potential control. In this short review, we will categorize different schemes for modelling electrified metal-electrolyte interfaces used in molecular dynamics simulations. Our focus is on the similarities between seemingly different methods and their conceptual connections in terms of relevant electrochemical quantities. Therefore, it can be used as a guideline for developing new methods and building modularized computational protocols for simulating electrified interfaces. Electrolyte ; Molecular dynamics ; Electrochemistry ; Computer science ; Focus (optics) ; Nanotechnology ; Electrode ; Chemistry ; Materials science ; Computational chemistry ; Physics ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Conducting polymers and applications
Authors: Hein Htet Aung | Zhiying Qi | Yue Niu | Yao Guo
Source: Nanomaterials (article, 2023-05-26)
Field: Materials Science — Materials Chemistry

Rapid Production of Carbon Nanotube Film for Bioelectronic Applications Flexible electronics have enormous potential for applications that are not achievable in standard electronics. In particular, important technological advances have been made in terms of their performance characteristics and potential range of applications, ranging from medical care, packaging, lighting and signage, consumer electronics, and alternative energy. In this study, we develop a novel method for fabricating flexible conductive carbon nanotube (CNT) films on various substrates. The fabricated conductive CNT films exhibited satisfactory conductivity, flexibility, and durability. The conductivity of the conductive CNT film was maintained at the same level of sheet resistance after bending cycles. The fabrication process is dry, solution-free, and convenient for mass production. Scanning electron microscopy revealed that CNTs were uniformly dispersed over the substrate. The prepared conductive CNT film was applied to collect an electrocardiogram (ECG) signal, which showed good performance compared to traditional electrodes. The conductive CNT film determined the long-term stability of the electrodes under bending or other mechanical stresses. The well-demonstrated fabrication process for flexible conductive CNT films has great potential in the field of bioelectronics. Materials science ; Carbon nanotube ; Fabrication ; Electrical conductor ; Electronics ; Nanotechnology ; Flexible electronics ; Electrode ; Substrate (aquarium) ; Bioelectronics ; Printed electronics ; Flexible display ; Conductivity ; Composite material ; Inkwell ; Layer (electronics) ; Electrical engineering ; Thin-film transistor Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials ; Neuroscience and Neural Engineering
Authors: Jan Kloppenburg | Lívia B. Pártay | Hannes Jónsson | A. Miguel
Source: The Journal of Chemical Physics (article, 2023-03-10)
Field: Materials Science — Materials Chemistry

A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on density-functional theory (DFT) data computed for bulk, surfaces, and nanostructured platinum, in particular nanoparticles. Across the range of tested properties, which include bulk elasticity, surface energetics, and nanoparticle stability, this potential shows excellent transferability and agreement with DFT, providing state-of-the-art accuracy at a low computational cost. We showcase the possibilities for modeling of Pt systems enabled by this potential with two examples: the pressure-temperature phase diagram of Pt calculated using nested sampling and a study of the spontaneous crystallization of a large Pt nanoparticle based on classical dynamics simulations over several nanoseconds. Nanoparticle ; Density functional theory ; Interatomic potential ; Gaussian ; Phase diagram ; Materials science ; Transferability ; Platinum ; Platinum nanoparticles ; Chemical physics ; Statistical physics ; Nanotechnology ; Molecular dynamics ; Computer science ; Phase (matter) ; Physics ; Computational chemistry ; Chemistry ; Machine learning ; Quantum mechanics Machine Learning in Materials Science ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: Mersad Mostaghimi | Helmy Pacheco Hernandez | Yunzhe Jiang | Wolfgang Wenzel | Lars Heinke | Mariana Kozłowska
Source: Communications Chemistry (article, 2023-12-18)
Field: Materials Science — Materials Chemistry

On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks Materials with photoswitchable electronic properties and conductance values that can be reversibly changed over many orders of magnitude are highly desirable. Metal-organic framework (MOF) films functionalized with photoresponsive spiropyran molecules demonstrated the general possibility to switch the conduction by light with potentially large on-off-ratios. However, the fabrication of MOF materials in a trial-and-error approach is cumbersome and would benefit significantly from in silico molecular design. Based on the previous proof-of-principle investigation, here, we design photoswitchable MOFs which incorporate spiropyran photoswitches at controlled positions with defined intermolecular distances and orientations. Using multiscale modelling and automated workflow protocols, four MOF candidates are characterized and their potential for photoswitching the conductivity is explored. Using ab initio calculations of the electronic coupling between the molecules in the MOF, we show that lattice distances and vibrational flexibility tremendously modulate the possible conduction photoswitching between spiropyran- and merocyanine-based MOFs upon light absorption, resulting in average on-off ratios higher than 530 and 4200 for p- and n-conduction switching, respectively. Further functionalization of the photoswitches with electron-donating/-withdrawing groups is demonstrated to shift the energy levels of the frontier orbitals, permitting a guided design of new spiropyran-based photoswitches towards controlled modification between electron and hole conduction in a MOF. Spiropyran ; Merocyanine ; Photochromism ; Chemical physics ; Materials science ; Metal-organic framework ; Ab initio ; Nanotechnology ; Thermal conduction ; Chemistry ; Computational chemistry ; Physical chemistry Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics ; Supramolecular Self-Assembly in Materials
Authors: Agnieszka Grela | Joanna Kuc | Agnieszka Klimek | Jakub Matusik | Justyna Pamuła | Wοjciech Franus | Kamil Urbański | Tomasz Bajda
Source: Molecules (article, 2023-01-13)
Field: Chemistry — Analytical Chemistry

Erythromycin Scavenging from Aqueous Solutions by Zeolitic Materials Derived from Fly Ash Erythromycin (EA) is an antibiotic whose concentration in water and wastewater has been reported to be above the standard levels. Since the methods used so far to remove EA from aquatic environments have not been effective, the development of effective methods for EA removal is necessary. In the present study, fly ash (FA)-based zeolite materials, which have not been investigated as EA sorbents before, were used. The possibilities of managing waste FA and using its transformation products for EA sorption were presented. The efficiency of EA removal from experimental solutions and real wastewater was evaluated. In addition, the sorbents' mineral composition, chemical composition, and physicochemical properties and the effects of adsorbent mass, contact time, initial EA concentration, and pH on EA removal were analyzed. The EA was removed within the first 2 min of the reaction with an efficiency of 99% from experimental solutions and 94% from real wastewater. The maximum adsorption capacities were 314.7 mg g<sup>-1</sup> for the fly ash-based synthetic zeolite (NaP1_FA) and 363.0 mg g<sup>-1</sup> for the carbon-zeolite composite (NaP1_C). A fivefold regeneration of the NaP1_FA and NaP1_C showed no significant loss of adsorption efficiency. These findings indicate that zeolitic materials effectively remove EA and can be further investigated for removing other pharmaceuticals from water and wastewater. Scavenging ; Fly ash ; Aqueous solution ; Chemistry ; Chemical engineering ; Environmental chemistry ; Organic chemistry ; Antioxidant Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Clay minerals and soil interactions
Authors: Joel Davidsson | Fabian Bertoldo | Kristian S. Thygesen | Rickard Armiento
Source: npj 2D Materials and Applications (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Absorption versus adsorption: high-throughput computation of impurities in 2D materials Abstract Doping of a two-dimensional (2D) material by impurity atoms occurs via two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope 53 experimentally synthesized 2D monolayers by 65 different chemical elements in both absorption and adsorption sites. The resulting 17,598 doped monolayer structures were generated using the newly developed ASE —a Python tool to set up point defects in 2D and bulk materials—and subsequently relaxed by an automated high-throughput density functional theory (DFT) workflow. We find that interstitial positions are preferred for small dopants with partially filled valence electrons in host materials with large lattice parameters. In contrast, adatoms are favored for dopants with a low number of valence electrons due to lower coordination of adsorption sites compared to interstitials. The relaxed structures, characterization parameters, defect formation energies, and magnetic moments (spins) are available in an open database to help advance our understanding of defects in 2D materials. Dopant ; Monolayer ; Materials science ; Doping ; Density functional theory ; Adsorption ; Chemical physics ; Valence (chemistry) ; Valence electron ; Impurity ; Electron ; Computational chemistry ; Physical chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Optoelectronics 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; MXene and MAX Phase Materials
Authors: Guichang Shen | Linxian Li | Shuai Tang | Jianfeng Jin | Xiao‐Jia Chen | Qing Peng
Source: Crystals (article, 2023-01-26)
Field: Materials Science — Materials Chemistry

Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C60) is timely desirable. We have investigated the stabilities of qhp-C60, including thermal, structural, mechanical, and thermodynamic stabilities, as well as the bonding characteristics, ductility, and mechanical properties, via first-principles calculations. The results show that qhp-C60 is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp-C60 at 300 K and 600 K is verified. The bonding characteristics of qhp-C60 are analyzed from the bond length, and it has sp2 and sp3 hybridization. The Pugh ratio (B/G) and Poisson’s ratio (v) indicate similar ductility with graphite and graphene. We also found that qhp-C60 has the lowest hardness and the anisotropy of the material. In addition, the electronic characteristics, including electron localization function (ELF), crystal orbital Hamiltonian population (COHP), and density of states (DOS) at different temperatures, are analyzed to verify the thermal stability of the material. Our results might be helpful in the material design of qhp-C60-related applications. Fullerene ; Materials science ; Thermal stability ; Monolayer ; Ductility (Earth science) ; Density functional theory ; Graphene ; Graphite ; Anisotropy ; Crystallography ; Computational chemistry ; Chemical physics ; Nanotechnology ; Composite material ; Chemical engineering ; Chemistry Graphene research and applications ; Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research
Authors: Seongchan Kim | Sooyeon Yeon | Minwoo Lee | Junyoung Jin | Seungki Shin | Namyoung Gwak | Inyoung Jeong | Hyunwoo Jang | Gyu Weon Hwang | Nuri Oh
Source: NPG Asia Materials (article, 2023-05-11)
Field: Materials Science — Materials Chemistry

Chemically and electronically active metal ions on InAs quantum dots for infrared detectors Abstract Colloidal InAs quantum dots (QDs) are emerging candidates for NIR-SWIR optoelectronic applications because of their excellent electrical and optical properties. However, the syntheses of InAs QDs, which demand strongly reducing atmospheres or highly reactive precursors, are difficult because of their highly covalent bonding and lack of Group 15 precursors. While the coreduction method with commercially available arsenic precursors enables facile syntheses of InAs QDs, it results in broad size distributions requiring subsequent size-selection processes. In this study, we introduced zinc ions in the form of coordination complexes during coreduction of the indium and arsenic precursors. The Zn ions chemically passivated the surfaces of the InAs QDs, narrowed the size distribution and removed surface defects. When the InAs QDs were integrated into infrared photodiodes as IR absorbers, the surface-attached Zn ions electrically modulated the energy level and carrier concentration. Infrared photodiodes with the InAs:Zn QD layers exhibited dark currents and photoresponses that were two orders of magnitude lower and approximately twice as fast, respectively, as those seen for bare InAs QDs. Quantum dot ; Materials science ; Infrared ; Photodiode ; Ion ; Indium ; Optoelectronics ; Iridium ; Covalent bond ; Indium arsenide ; Nanotechnology ; Chemistry ; Optics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Yuta Sakanaka | Shotaro Hiraide | Iori Sugawara | Hajime Uematsu | Shogo Kawaguchi | Minoru T. Miyahara | Satoshi Watanabe
Source: Nature Communications (article, 2023-11-08)
Field: Chemistry — Inorganic Chemistry

Generalised analytical method unravels framework-dependent kinetics of adsorption-induced structural transition in flexible metal–organic frameworks Flexible metal-organic frameworks (MOFs) exhibiting adsorption-induced structural transition can revolutionise adsorption separation processes, including CO<sub>2</sub> separation, which has become increasingly important in recent years. However, the kinetics of this structural transition remains poorly understood despite being crucial to process design. Here, the CO<sub>2</sub>-induced gate opening of ELM-11 ([Cu(BF<sub>4</sub>)<sub>2</sub>(4,4'-bipyridine)<sub>2</sub>]<sub>n</sub>) is investigated by time-resolved in situ X-ray powder diffraction, and a theoretical kinetic model of this process is developed to gain atomistic insight into the transition dynamics. The thus-developed model consists of the differential pressure from the gate opening (indicating the ease of structural transition) and reaction model terms (indicating the transition propagation within the crystal). The reaction model of ELM-11 is an autocatalytic reaction with two pathways for CO<sub>2</sub> penetration of the framework. Moreover, gas adsorption analyses of two other flexible MOFs with different flexibilities indicate that the kinetics of the adsorption-induced structural transition is highly dependent on framework structure. Kinetics ; Adsorption ; Materials science ; Transition metal ; Metal-organic framework ; Structural material ; Structural change ; Autocatalysis ; Chemical physics ; Dissociation (chemistry) ; Thermodynamics ; Catalysis ; Physical chemistry ; Chemistry ; Composite material ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Covalent Organic Framework Applications
Authors: Jingtong Zhang | Louis Bastogne | Xu He | Gang Tang | Yajun Zhang | Philippe Ghosez | Jie Wang
Source: Physical review. B./Physical review. B (article, 2023-10-26)
Field: Materials Science — Materials Chemistry

Structural phase transitions and dielectric properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>BaTi</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> from a second-principles method Barium titanate ($\mathrm{BaTi}{\mathrm{O}}_{3}$, BTO) is a typical ferroelectric material with a series of complex phase transitions. Understanding its phase transitions and related properties from an atomic perspective is of scientific significance and practical importance. In this paper, based on first-principles calculation, a second-principles model is constructed to investigate the phase transition and related properties of BTO at the atomic level. By using the constructed second-principles model, the full phase-transition sequence from high-temperature paraelectric cubic phase to the low-temperature rhombohedral phase through tetragonal and orthorhombic intermediate phases have been successfully predicted at the atomic level. To reveal the underlying mechanism of phase transition, the influences of different anharmonic terms on phase transition are investigated in detail. We found that the interaction between strain and Ti-O bond plays an essential role in phase transition. Furthermore, dielectric properties and the $P\text{\ensuremath{-}}E$ loop of BTO are successfully obtained with the model. In this paper, we not only provide a model to predict the phase transitions and related properties of BTO from the atomic level but also extend the application of the second-principles method. Phase transition ; Ferroelectricity ; Tetragonal crystal system ; Orthorhombic crystal system ; Dielectric ; Phase (matter) ; Materials science ; Anharmonicity ; Barium titanate ; Condensed matter physics ; Physics ; Crystallography ; Crystal structure ; Chemistry ; Quantum mechanics ; Optoelectronics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Microwave Dielectric Ceramics Synthesis
Authors: Zhen Li | Xiao‐Bao Li | Mark E. Light | A.E. Carrillo | Ana Arauzo | Manuel Valvidares | Claudio Roscini | Francesç Teixidor | Clara Viñas | Felipe Gándara | Elena Bartolomé | José Giner Planas
Source: Advanced Functional Materials (article, 2023-07-11)
Field: Chemistry — Inorganic Chemistry

A Metal‐Organic Framework Incorporating Eight Different Size Rare‐Earth Metal Elements: Toward Multifunctionality <i>À La Carte</i> Abstract Multi‐metallic multivariate (MTV) rare earth (RE) metal−organic frameworks (MOFs) are of interest for the development of multifunctional materials, however examples with more than three RE cations are rare and obstructed by compositional segregation during synthesis. Herein, this work demonstrates the synthesis of a multi‐metallic MTV RE MOF incorporating two, four, six, or eight different RE ions with different sizes and in nearly equimolar amounts and no compositional segregation. The MOFs are formed by a combination of RE cations (La, Ce, Eu, Gd, Tb, Dy, Y, and Yb) and a 1,7‐di(4‐carboxyphenyl)‐1,7‐dicarba‐ closo ‐dodecaborane ( m CB‐L) linker. The steric bulkiness and acidity of m CB‐L is crucial for the incorporation of different size RE ions into the MOF structure. Demonstration of the incorporation of all RE cations is performed via compositional and structural characterization. The more complex MTV MOF, including all eight RE ions ( m CB‐8RE), are also characterized using optical, thermal, and magnetic techniques. Element‐selective X‐ray absorption spectroscopy and X‐ray Magnetic Circular Dichroism measurements allow us to characterize spectroscopically each of the eight RE ions and determine their magnetic moments. This work paves the way for the investigation of MTV MOFs with the possibility to combine RE ions à la carte for diverse applications. Materials science ; Metal-organic framework ; Metal ; Metal ions in aqueous solution ; Ion ; Rare earth ; Magnetic circular dichroism ; Steric effects ; Absorption (acoustics) ; Linker ; Crystallography ; Nanotechnology ; Physical chemistry ; Stereochemistry ; Organic chemistry ; Chemistry ; Composite material ; Metallurgy ; Spectral line ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes