jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chengyang Yuan | Søren S. Sørensen | Tao Du | Zhongyin Zhang | Yongchen Song | Ying Shi | Jörg Neuefeind | Morten M. Smedskjær
Source: The Journal of Chemical Physics (article, 2024-03-27)
Field: Materials Science — Ceramics and Composites

Lattice dynamics and heat transport in zeolitic imidazolate framework glasses The glassy state of zeolitic imidazolate frameworks (ZIFs) has shown great potential for energy-related applications, including solid electrolytes. However, their thermal conductivity (κ), an essential parameter influencing thermal dissipation, remains largely unexplored. In this work, using a combination of experiments, atomistic simulations, and lattice dynamics calculations, we investigate κ and the underlying heat conduction mechanism in ZIF glasses with varying ratios of imidazolate (Im) to benzimidazolate (bIm) linkers. The substitution of bIm for Im tunes the node-linker couplings but exhibits only a minor impact on the average diffusivity of low-frequency lattice modes. On the other hand, the linker substitution induces significant volume expansion, which, in turn, suppresses the contributions from lattice vibrations to κ, leading to decreased total heat conduction. Furthermore, spatial localization of internal high-frequency linker vibrations is promoted upon substitution, reducing their mode diffusivities. This is ascribed to structural deformations of the bIm units in the glasses. Our work unveils the detailed influences of linker substitution on the dual heat conduction characteristics of ZIF glasses and guides the κ regulation of related hybrid materials in practical applications. Zeolitic imidazolate framework ; Imidazolate ; Materials science ; Chemistry ; Inorganic chemistry ; Physical chemistry ; Metal-organic framework ; Adsorption Glass properties and applications ; Zeolite Catalysis and Synthesis ; Material Dynamics and Properties
Authors: Xiaoping Zhang | Keke Huang | Yanlin Fu | Ni Zhang | Xianglei Kong | Yuanyuan Cheng | Mingyu Zheng | Yihao Cheng | Tenggao Zhu | Bina Fu | Shouhua Feng | Huanwen Chen
Source: Nature Communications (article, 2024-07-13)
Field: Chemistry — Organic Chemistry

Demethylation C–C coupling reaction facilitated by the repulsive Coulomb force between two cations Carbon chain elongation (CCE) is normally carried out using either chemical catalysts or bioenzymes. Herein we demonstrate a catalyst-free approach to promote demethylation C-C coupling reactions for advanced CCE constructed with functional groups under ambient conditions. Accelerated by the electric field, two organic cations containing a methyl group (e.g., ketones, acids, and aldehydes) approach each other with such proximity that the energy of the repulsive Coulomb interaction between these two cations exceeds the bond energy of the methyl group. This results in the elimination of a methyl cation and the coupling of the residual carbonyl carbon groups. As confirmed by high-resolution mass spectrometry and isotope-labeling experiments, the C-C coupling reactions (yields up to 76.5%) were commonly observed in the gas phase or liquid phase, for which the mechanism was further studied using molecular dynamics simulations and stationary-point calculations, revealing deep insights and perspectives of chemistry. Demethylation ; Chemistry ; Coulomb ; Coupling (piping) ; Catalysis ; Methyl group ; Coupling reaction ; Molecular dynamics ; Catalytic cycle ; Chemical physics ; Computational chemistry ; Group (periodic table) ; Organic chemistry ; Materials science ; Physics Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Ionic liquids properties and applications
Authors: Maximilian Thuy | Nguyễn Minh Hải | Nguyen Van Quang | Nguyễn Đức Tuấn | Tran Dinh Minh | Nguyen Duc Hung
Source: The University of Danang - Journal of Science and Technology (article, 2024-11-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent approaches for developing a novel generation of batteries using cement-based materials In the context of the increasing global demand for sustainable energy development, the solution of using cement-based materials to develop batteries for energy storage has enormous potential, but this topic is still quite new to engineers and scientists in the construction industry. This study aims to systematically provide the basic principles as well as the current approaches and technical challenges in the development of batteries using cement-based materials. First, the paper presents the general principles of conventional batteries and batteries based on cement-based materials. Next, the paper discusses the main factors affecting the performance of cement-based batteries based on experimental results from previous studies. Finally, the paper addresses the challenges and future research directions in this field. The study hopes to help engineers in the construction industry shape the scientific context, thereby providing appropriate directions before developing products related to this novel field. Context (archaeology) ; Cement ; Field (mathematics) ; Construction engineering ; Energy storage ; Sustainable development ; Risk analysis (engineering) ; Engineering ; Computer science ; Manufacturing engineering ; Systems engineering ; Biochemical engineering ; Business ; Materials science Supercapacitor Materials and Fabrication ; Smart Materials for Construction ; Microbial Fuel Cells and Bioremediation
Authors: Hèctor Prats | Arturo Pajares | Francesc Viñes | Pilar Ramı́rez de la Piscina | R. Sayós | Narcı́s Homs | Francesc Illas
Source: ACS Applied Materials & Interfaces (article, 2024-05-24)
Field: Materials Science — Materials Chemistry

On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies The search for cheap and active materials for the capture and activation of CO<sub>2</sub> has led to many efforts aimed at developing new catalysts. In this context, earth-abundant transition metal carbides (TMCs) have emerged as promising candidates, garnering increased attention in recent decades due to their exceptional refractory properties and resistance to sintering, coking, and sulfur poisoning. In this work, we assess the use of Group 5 TMCs (VC, NbC, and TaC) as potential materials for carbon capture and sequestration/utilization technologies by combining experimental characterization techniques, first-principles-based multiscale modeling, vibrational analysis, and catalytic experiments. Our findings reveal that the stoichiometric phase of VC exhibits weak interactions with CO<sub>2</sub>, displaying an inability to adsorb or dissociate it. However, VC often exhibits the presence of surface carbon vacancies, leading to significant activation of CO<sub>2</sub> at room temperature and facilitating its catalytic hydrogenation. In contrast, stoichiometric NbC and TaC phases exhibit stronger interactions with CO<sub>2</sub>, capable of adsorbing and even breaking of CO<sub>2</sub> at low temperatures, particularly notable in the case of TaC. Nevertheless, NbC and TaC demonstrate poor catalytic performance for CO<sub>2</sub> hydrogenation. This work suggests Group 5 TMCs as potential materials for CO<sub>2</sub> abatement, emphasizes the importance of surface vacancies in enhancing catalytic activity and adsorption capability, and provides a reference for using the infrared spectra as a unique identifier to detect oxy-carbide phases or surface C vacancies within Group 5 TMCs. Materials science ; Carbide ; Carbon fibers ; Transition metal ; Nanotechnology ; Metallurgy ; Catalysis ; Composite material ; Composite number Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Advanced materials and composites
Authors: Tommaso Albrigi | Riccardo Rurali
Source: Applied Physics Letters (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics Interfaces are ubiquitous in modern electronics and assessing their properties is crucial when it comes to device reliability. Here, we present nonequilibrium molecular dynamics calculations of heat transport across GaAs/Ge heterojunctions. We compute the thermal boundary resistance, considering different interface morphologies, ranging from atomically flat to gradual or rough interfaces. We also discuss the implications for thermal rectification and predict a rectification coefficient as large as 30%. Heterojunction ; Non-equilibrium thermodynamics ; Phonon ; Molecular dynamics ; Materials science ; Condensed matter physics ; Chemical physics ; Chemistry ; Nanotechnology ; Optoelectronics ; Physics ; Computational chemistry ; Thermodynamics Thermal properties of materials ; Advancements in Semiconductor Devices and Circuit Design ; Thermal Radiation and Cooling Technologies
Authors: Wenlong Ma | Tianxu Hao | Xinya Wang | Wei Zhang | Yonggui Li | Mingxing Chen
Source: Polymer Engineering and Science (article, 2024-02-23)
Field: Materials Science — Biomaterials

Multifunctional electrospun <scp>PP</scp> / <scp>PVDF‐HFP</scp> / <scp>MIL</scp> ‐53(Fe) composite nanofiber membrane for air filtration and dye degradation Abstract In this paper, a high‐performance composite nanofiber membrane with excellent air filtration and dye degradation properties was prepared by incorporating MIL‐53(Fe) nanoparticles into the electrospinning solution. The results showed that the filtration efficiency for PM2.5 of the PP/PVDF‐HFP/MIL‐53(Fe) composite nanofiber membrane reached up to 99.3% with the addition of 2 wt% MIL‐53(Fe). Moreover, the composite nanofiber membrane exhibited steady filtration efficiency across different parameters, including air velocity, PM2.5 concentration, and extended testing time. Furthermore, the incorporation of MIL‐53(Fe) significantly enhanced the removal efficiency of the composite nanofiber membrane toward Rh B, resulting in a remarkable 91% removal rate. The polymer/MOF composite nanofiber membranes prepared by simple and cheap electrospinning technology have a wide range of practical applications in the field of environmental protection. Highlights PPM composite nanofiber membrane was prepared via electrospinning method. MIL‐53(Fe) nanoparticles were introduced to PPM composite nanofiber membrane. PPM composite nanofiber membrane showed excellent removal efficiency for PM2.5. PPM composite nanofiber showed a good removal performance for RhB in solution. Nanofiber ; Electrospinning ; Membrane ; Materials science ; Composite number ; Filtration (mathematics) ; Chemical engineering ; Nanoparticle ; Composite material ; Polymer ; Nanotechnology ; Chemistry Electrospun Nanofibers in Biomedical Applications ; Membrane Separation Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Samadhan H. Deshmukh | Sushma Yadav | Tubai Chowdhury | Akhil Pathania | Sameer Sapra | Sayan Bagchi
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Probing surface interactions in CdSe quantum dots with thiocyanate ligands Surface chemistry dictates the optoelectronic properties of semiconductor quantum dots (QDs). Tailoring these properties relies on the meticulous selection of surface ligands for efficient passivation. While long-chain organic ligands boast a well-understood passivation mechanism, the intricacies of short inorganic ionic ligands remain largely unexplored. This study sheds light on the surface-passivation mechanism of short inorganic ligands, particularly focusing on SCN<sup>-</sup> ions on CdSe QDs. Employing steady-state and time-resolved infrared spectroscopic techniques, we elucidated the surface-ligand interactions and coordination modes of SCN<sup>-</sup>-capped CdSe QDs. Comparative analysis with studies on CdS QDs unveils intriguing insights into the coordination behavior and passivation efficacy of SCN<sup>-</sup> ions on Cd<sup>2+</sup> rich QD surfaces. Our results reveal the requirement of both surface-bound (strong binding) and weakly-interacting interfacial SCN<sup>-</sup> ions for effective CdSe QD passivation. Beyond fostering a deeper understanding of surface-ligand interactions and highlighting the importance of a comprehensive exploration of ligand chemistries, this study holds implications for optimizing QD performance across diverse applications. Quantum dot ; Thiocyanate ; Nanotechnology ; Surface (topology) ; Materials science ; Chemical physics ; Chemistry ; Photochemistry ; Inorganic chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Gabriela A. Bastida | Roberto Aguado | Núria Fiol | Marc Delgado‐Aguilar | Miguel Á. Zanuttini | María V. Galván | Quim Tarrés
Source: Cellulose (article, 2024-05-25)
Field: Materials Science — Biomaterials

Emulsions, dipsticks and membranes based on oxalic acid-treated nanocellulose for the detection of aqueous and gaseous HgCl2 Abstract Although cellulosic materials have been used as stabilizing agents for oil-in-water emulsions since the 1980s, their properties and the underlying mechanism are not universal regardless of the dispersed phase or of the treatments on cellulose. One case of unconventional organic phase is acetic acid-containing chloroform, which is known to be a good solvent system for the preservation of dithizone. In turn, dithizone is a long-known chromogenic reagent for the colorimetric detection of HgCl 2 . However, its usefulness is limited by its fast degradation in polar solvents. For instance, its dissolution in ethanol and the subsequent impregnation of paper strips allowed to quantify aqueous HgCl 2 reliably and quickly (5.4 – 27 mg L –1 ), but only if they were used along the first 24 h after dip coating. Furthermore, those strips could not be used for sublimated HgCl 2 . The dithizone/chloroform-in-water emulsions presented in this work overcame these limitations. We opted for oxalic acid-treated cellulose nanofibers (ox-CNFs) as stabilizer, aiming at a proper balance between amphiphilic character and electrostatic repulsion. In this sense, ox-CNFs attained good gel-forming ability with a low content of carboxylate groups. The minimum ox-CNF concentration required was 0.35 wt%, regardless of the proportion of chloroform. This consistency implied yield stress values above 0.7 Pa. Nanocellulose also provided film-forming capabilities, which were exploited to produce visually responsive dipsticks and membranes. While quantification and reproducibility were hampered by the increase in the complexity of the system, dithizone/ox-CNF films were still a valid option for HgCl 2 detection, outperforming solution coating in terms of stability, blank signal, and selectivity. Nanocellulose ; Oxalic acid ; Aqueous solution ; Membrane ; Chemistry ; Chromatography ; Materials science ; Chemical engineering ; Nanotechnology ; Nuclear chemistry ; Organic chemistry ; Cellulose ; Biochemistry ; Engineering Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging ; Polydiacetylene-based materials and applications
Authors: Kaleem Ullah | Qiu Li | Tiantian Li | Tingyi Gu
Source: Nanophotonics (article, 2024-01-30)
Field: Materials Science — Materials Chemistry

Melting‐free integrated photonic memory with layered polymorphs Chalcogenide-based nonvolatile phase change materials (PCMs) have a long history of usage, from bulk disk memory to all-optic neuromorphic computing circuits. Being able to perform uniform phase transitions over a subwavelength scale makes PCMs particularly suitable for photonic applications. For switching between nonvolatile states, the conventional chalcogenide phase change materials are brought to a melting temperature to break the covalent bonds. The cooling rate determines the final state. Reversible polymorphic layered materials provide an alternative atomic transition mechanism for low-energy electronic (small domain size) and photonic nonvolatile memories (which require a large effective tuning area). The small energy barrier of breaking van der Waals force facilitates low energy, fast-reset, and melting-free phase transitions, which reduces the chance of element segregation-associated device failure. The search for such material families starts with polymorphic In<sub>2</sub>Se<sub>3</sub>, which has two layered structures that are topologically similar and stable at room temperature. In this perspective, we first review the history of different memory schemes, compare the thermal dynamics of phase transitions in amorphous-crystalline and In<sub>2</sub>Se<sub>3</sub>, detail the device implementations for all-optical memory, and discuss the challenges and opportunities associated with polymorphic memory. Materials science ; Nanomaterials ; Photonics ; Photonic crystal ; Nanotechnology ; Optoelectronics Phase-change materials and chalcogenides ; Neural Networks and Reservoir Computing ; Photonic Crystals and Applications
Authors: Л. А. Чернозатонский | A. I. Kochaev
Source: Polymers (article, 2024-06-03)
Field: Chemistry — Organic Chemistry

Bilayer C60 Polymer/h-BN Heterostructures: A DFT Study of Electronic and Optic Properties Interest in fullerene-based polymer structures has renewed due to the development of synthesis technologies using thin C<sub>60</sub> polymers. Fullerene networks are good semiconductors. In this paper, heterostructure complexes composed of C<sub>60</sub> polymer networks on atomically thin dielectric substrates are modeled. Small tensile and compressive deformations make it possible to ensure appropriate placement of monolayer boron nitride with fullerene networks. The choice of a piezoelectric boron nitride substrate was dictated by interest in their applicability in mechanoelectric, photoelectronic, and electro-optical devices with the ability to control their properties. The results we obtained show that C<sub>60</sub> polymer/h-BN heterostructures are stable compounds. The van der Waals interaction that arises between them affects their electronic and optical properties. Materials science ; Boron nitride ; Heterojunction ; Fullerene ; Polymer ; van der Waals force ; Substrate (aquarium) ; Semiconductor ; Monolayer ; Bilayer ; Dielectric ; Thin film ; Nanotechnology ; Optoelectronics ; Composite material ; Chemistry ; Organic chemistry ; Molecule Fullerene Chemistry and Applications ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: A. A. Korepanova | Kirill Laptinskiy | Tatiana A. Dolenko
Source: Polymers (article, 2024-12-21)
Field: Materials Science — Materials Chemistry

Manifestation of Donor–Acceptor Properties of N-Doped Polymer Carbon Dots During Hydrogen Bonds Formation in Different Solvents The effective use of polymer carbon dots (PCD) in various fields of science and technology requires a more detailed understanding of the mechanisms of their photoluminescence formation and change as a result of their interaction with the environment. In this study, PCD synthesized via a hydrothermal method from citric acid and ethylenediamine are studied in various solvents using FTIR spectroscopy, optical absorption spectroscopy, and photoluminescence spectroscopy. As a result of the analysis of the obtained dependencies of such PCD spectral characteristics as the photoluminescence FWHM, the photoluminescence quantum yield, the photoluminescence lifetime on the acidity and basicity of the solvent, a hypothesis was formulated on the formation mechanism of hydrogen bonds between the PCD surface groups and the molecules of the environment, and conclusions were made about the donor-acceptor nature of the synthesized PCD. Photoluminescence ; Ethylenediamine ; Hydrogen bond ; Photochemistry ; Materials science ; Spectroscopy ; Fourier transform infrared spectroscopy ; Acceptor ; Polymer ; Quantum yield ; Solvent ; Absorption spectroscopy ; Infrared spectroscopy ; Molecule ; Chemistry ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Fluorescence ; Optoelectronics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications
Authors: Nada S. Al‐Kadhi | Ghadah M. Al‐Senani | Fawaz A. Saad | Alaa M. Munshi | Ehab A. Abdelrahman
Source: Scientific Reports (article, 2024-11-14)
Field: Chemistry — Organic Chemistry

Modification of nickel ferrite nanoparticles by sodium docusate surfactant for superior crystal violet dye removal from aqueous solutions In this study, nickel ferrite (NiFe<sub>2</sub>O<sub>4</sub>) nanoparticles were synthesized using the Pechini sol-gel method and modified with sodium docusate surfactant. The modified nanoparticles showed an enhanced adsorption capacity of 384.62 mg/g for crystal violet dye, compared to 237.53 mg/g for unmodified NiFe<sub>2</sub>O<sub>4</sub>. Characterization was performed using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), and scanning electron microscopy (SEM) techniques. The adsorption process was spontaneous, exothermic, and followed the Langmuir isotherm and pseudo-second-order kinetic model. Optimal conditions for maximum dye removal were achieved at pH 10, 50 min, and 298 K. Additionally, the synthesized adsorbents demonstrated excellent regeneration and reusability over five adsorption-desorption cycles with minimal efficiency loss. Crystal violet ; Pulmonary surfactant ; Aqueous solution ; Nickel ; Sodium ; Nanoparticle ; Ferrite (magnet) ; Chemistry ; Chemical engineering ; Materials science ; Nuclear chemistry ; Nanotechnology ; Medicine ; Metallurgy ; Organic chemistry ; Pathology ; Biochemistry ; Composite material Nanomaterials for catalytic reactions ; Pigment Synthesis and Properties ; Magnetic Properties and Synthesis of Ferrites
Authors: Lukas Reicht | Lukas Legenstein | Sandro Wieser | Egbert Zojer
Source: Molecules (article, 2024-08-06)
Field: Materials Science — Materials Chemistry

Designing Accurate Moment Tensor Potentials for Phonon-Related Properties of Crystalline Polymers The phonon-related properties of crystalline polymers are highly relevant for various applications. Their simulation is, however, particularly challenging, as the systems that need to be modeled are often too extended to be treated by ab initio methods, while classical force fields are too inaccurate. Machine-learned potentials parametrized against material-specific ab initio data hold the promise of being extremely accurate and also highly efficient. Still, for their successful application, protocols for their parametrization need to be established to ensure an optimal performance, and the resulting potentials need to be thoroughly benchmarked. These tasks are tackled in the current manuscript, where we devise a protocol for parametrizing moment tensor potentials (MTPs) to describe the structural properties, phonon band structures, elastic constants, and forces in molecular dynamics simulations for three prototypical crystalline polymers: polyethylene (PE), polythiophene (PT), and poly-3-hexylthiophene (P3HT). For PE, the thermal conductivity and thermal expansion are also simulated and compared to experiments. A central element of the approach is to choose training data in view of the considered use case of the MTPs. This not only yields a massive speedup for complex calculations while essentially maintaining DFT accuracy, but also enables the reliable simulation of properties that, so far, have been entirely out of reach. Phonon ; Tensor (intrinsic definition) ; Parametrization (atmospheric modeling) ; Ab initio ; Moment (physics) ; Statistical physics ; Computer science ; Materials science ; Ab initio quantum chemistry methods ; Computational chemistry ; Chemical physics ; Physics ; Chemistry ; Classical mechanics ; Quantum mechanics ; Molecule ; Mathematics ; Geometry Machine Learning in Materials Science ; Thermal properties of materials ; Fuel Cells and Related Materials