jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Javier Patarroyo | Neus G. Bastús | Víctor Puntes
Source: Nanomaterials (article, 2023-09-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sculpting Windows onto AuAg Hollow Cubic Nanocrystals Using surfactants in the galvanic replacement reaction (GRR) offers a versatile approach to modulating hollow metal nanocrystal (NC) morphology and composition. Among the various surfactants available, quaternary ammonium cationic surfactants are commonly utilised. However, understanding how they precisely influence morphological features, such as the size and void distribution, is still limited. In this study, we aim to uncover how adding different surfactants-CTAB, CTAC, CTApTS, and PVP-can fine-tune the morphological characteristics of AuAg hollow NCs synthesised via GRR at room temperature. Our findings reveal that the halide counterion in the surfactant significantly controls void formation within the hollow structure. When halogenated surfactants, such as CTAB or CTAC, are employed, multichambered opened nanoboxes are formed. In contrast, with non-halogenated CTApTS, single-walled closed nanoboxes with irregularly thick walls form. Furthermore, when PVP, a polymer surfactant, is utilised, changes in concentration lead to the production of well-defined single-walled closed nanoboxes. These observations highlight the role of surfactants in tailoring the morphology of hollow NCs synthesised through GRR. Nanocrystal ; Materials science ; Nanotechnology ; Cubic crystal system ; Crystallography ; Chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Copper-based nanomaterials and applications
Authors: Dongjuan Si | Quan‐Lin Li | Yifan Bao | Jingye Zhang | Lu Wang
Source: Angewandte Chemie (article, 2023-07-22)
Field: Chemistry — Organic Chemistry

Fluorogenic and Cell‐Permeable Rhodamine Dyes for High‐Contrast Live‐Cell Protein Labeling in Bioimaging and Biosensing Abstract The advancement of fluorescence microscopy techniques has opened up new opportunities for visualizing proteins and unraveling their functions in living biological systems. Small‐molecule organic dyes, which possess exceptional photophysical properties, small size, and high photostability, serve as powerful fluorescent reporters in protein imaging. However, achieving high‐contrast live‐cell labeling of target proteins with conventional organic dyes remains a considerable challenge in bioimaging and biosensing due to their inadequate cell permeability and high background signal. Over the past decade, a novel generation of fluorogenic and cell‐permeable dyes has been developed, which have substantially improved live‐cell protein labeling by fine‐tuning the reversible equilibrium between a cell‐permeable, nonfluorescent spirocyclic state (unbound) and a fluorescent zwitterion (protein‐bound) of rhodamines. In this review, we present the mechanism and design strategies of these fluorogenic and cell‐permeable rhodamines, as well as their applications in bioimaging and biosensing. Fluorescence ; Rhodamine ; Biosensor ; Cell permeability ; Live cell imaging ; Chemistry ; Biophysics ; Nanotechnology ; Small molecule ; Cell ; Materials science ; Biochemistry ; Biology Click Chemistry and Applications ; Molecular Sensors and Ion Detection
Authors: Baptiste Amouroux | Ali Eftekhari | Clément Roux | J. C. Micheau | Pierre Roblin | Mathieu Pasturel | Fabienne Gauffre | Christian Würth | Ute Resch‐Genger | Michel Sliwa | Aude Bouchet | Christophe Coudret
Source: ChemRxiv (preprint, 2023-11-15)
Field: Materials Science — Materials Chemistry

Synthesis and emission dynamics of sub-3 nm upconversion nanoparticles Reducing the size of upconversion nanoparticles (UCNPs) down to a few nm yields unique luminescent materials containing a very small number of emitters. Considering the bottom limit of one activator per particle, such ultrasmall UCNPs offer an unprecedented platform to study the contributions of the different energy transfer processes at play in upconversion luminescence, especially the role of cross relaxation. Maintaining detectable emission despite the limited number of emitting ions and the high surface-to-volume ratio requires suitable particle architectures. The preparation of Na(Gd-Yb)F4:Tm emissive sub-3 nm diameter ꞵ-phase UCNPs was achieved using a gadolinium-rich composition, in situ mixing of the precursors NaOH and NH4F, and a microwave high-temperature cycling sequence that allowed precise control of the particle size and dispersity. Coating strategy of these cores with a NaGdF4 inert shell was performed to minimize the deleterious influence of surface quenching (SQ). Time-resolved luminescence measurements combining standard NIR excitation of the Yb3+ sensitizer and direct UV excitation of the Tm3+ activator were performed to evaluate cross relaxation and surface quenching processes in the luminescence properties of these UCNPs. The fine tuning of the number of activators per particle via an optimized synthesis pathway along with the use of an appropriate excitation scheme enabled us to select the operating cross relaxation (CR) processes, to provide an accurate analysis of the different mechanisms at play in these model nanoparticles, and to characterize the structure of the core-shell ultrasmall UCNPs. Luminescence ; Materials science ; Nanoparticle ; Photon upconversion ; Quenching (fluorescence) ; Activator (genetics) ; Particle size ; Dispersity ; Ion ; Particle (ecology) ; Fluorescence ; Analytical Chemistry (journal) ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Chemistry ; Physical chemistry ; Optics Luminescence Properties of Advanced Materials ; Nuclear materials and radiation effects ; Radiation Detection and Scintillator Technologies
Authors: Hyun Park | Ruijie Zhu | E. A. Huerta | Santanu Chaudhuri | Emad Tajkhorshid | Donny Cooper
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals Pretrained models for "End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals" paper submitted to MLST journal. Hyperparameter ; Inference ; Training (meteorology) ; Artificial intelligence ; Computer science ; Machine learning ; Training set ; Physics Machine Learning in Materials Science
Authors: Junying Li | Maoliang Wei | Kai Xu | Bo Tang | Yiting Yun | Peng Zhang | Yingchun Wu | Kangjian Bao | Kunhao Lei | Zequn Chen | Hui Ma | Chunlei Sun | Ruonan Liu | Ming Li | Lan Li | Hongtao Lin
Source:  (article, 2023-11-28)
Field: Materials Science — Materials Chemistry

Nonvolatile electrically reconfigurable silicon photonics enabled by back-end-of-line integration of phase change materials Nonvolatile light-field manipulation via electrically-driven phase transition of chalcogenide phase change materials (PCMs) is regarded as one of the most powerful solutions to low-power-consumption and compact integrated reconfigurable photonics. However, before the breakthrough in large-scale integration approaches linked to wafer foundries, phase-change non-volatile reconfigurable photonics could hardly see their widespread practical applications. Here we demonstrate nonvolatile photonic devices fabricated by back-end-of-line (BOEL) integration of PCMs into the commercial silicon photonics platform. A narrow trench etched into the BOEL dielectric layer exposed the waveguide core and allowed for the direct deposition of various PCM films on the waveguide in the functional areas. Fine-tuning the nonvolatile phase transition of Sb<sub>2</sub>Se<sub>3</sub> via a PIN microheater was verified by realizing the post-fabrication trimming of silicon photonic devices. Our work highlights a reliable platform for large-scale PCM-integrated photonics and validates its precise nonvolatile reconfigurability. Photonics ; Materials science ; Silicon photonics ; Optoelectronics ; Back end of line ; Reconfigurability ; Microheater ; Fabrication ; Wafer ; Waveguide ; Silicon ; Chalcogenide ; Hybrid silicon laser ; Nanotechnology ; Dielectric ; Computer science ; Telecommunications Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Photoreceptor and optogenetics research
Authors: Bharathi Hassan Ganesh | Baladhandapani Aruchamy | Prasanna Ramani | Susi Zara | Simone Carradori | Silvia D’Agostino | Bijo Mathew
Source: ChemistrySelect (article, 2023-12-21)
Field: Chemistry — Organic Chemistry

Exploration of <i>N</i> ‐Tetra‐Substituted Imidazoles as Effective Agents To Counteract Gastric Cancer Cell Viability: Synthesis and Biological Evaluation Abstract The tetra‐substituted imidazole offers more possibilities for modification and functionalization, allowing for fine‐tuning of the compound‘s biological activity. The substituents attached to the imidazole ring can be strategically chosen to introduce specific functional groups, steric effects, or electronic properties, thereby influencing the compound‘s overall bioactivity. An efficient one‐pot synthesis of 2,4,5‐tri and 1,2,4,5‐tetrasubstituted imidazoles was performed, which involves benzyl (1,2‐diphenylethane‐1,2‐dione), N ‐methyl pyrrole‐2‐carboxaldehyde, appropriate primary amine, ammonium acetate, and iodine as a catalyst. The N ‐alkylation on the imidazole was performed to introduce alkyl chains. All six synthesized compounds were purified, characterized using spectroscopic techniques, and tested against the primary Human Gingival Fibroblasts (HGFs) and AGS gastric adenocarcinoma cell line to assess their effect on cell viability. All the tested molecules displayed a low percentage of dead cells &gt;50 μM on HGFs; compounds 1‐butyl‐2‐(1‐methyl‐1 H ‐pyrrol‐2‐yl)‐4,5‐diphenyl‐1 H ‐imidazole (5b) and 2‐(1‐methyl‐1 H ‐pyrrol‐2‐yl)‐1‐pentyl‐4,5‐diphenyl‐1 H ‐imidazole (5c) have demonstrated a remarkable ability to counteract cell viability than the other compounds, specifically on AGS cells, up to a concentration of 10 μM. This suggests that these two compounds have a higher potency in reducing the viability of AGS cells than the other tested compounds. These results align with current studies highlighting the enhanced anticancer efficacy of imidazole‐pyrrole hybrids against AGS cell line. Imidazole ; Viability assay ; Chemistry ; Amine gas treating ; Steric effects ; Pyrrole ; Ammonium acetate ; Alkylation ; Stereochemistry ; Combinatorial chemistry ; Cell ; Catalysis ; Organic chemistry ; Biochemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Click Chemistry and Applications
Authors: Sara Marijan | Marta Razum | Kristina Sklepić Kerhač | Petr Mošner | Ladislav Koudelka | Jana Pisk | Andrea Moguš‐Milanković | Željko Skoko | Luka Pavić
Source: Preprints.org (preprint, 2023-12-07)
Field: Materials Science — Ceramics and Composites

Crystallization Behavior of Na2O-GeO2-P2O5 Glass System: (Micro)Structural, Electrical, and Dielectric Study Sodium-phosphate-based glass-ceramics (GCs) are promising materials for a wide range of applications, including solid-state sodium-ion batteries, microelectronic packaging substrates, and humidity sensors. This study investigates the impact of 24-hour heat-treatments at varying temperatures on Na-Ge-P glass, with a focus on (micro)structural, electrical, and dielectric properties of prepared GCs. Various techniques such as powder X-ray diffraction (PXRD), infrared spectroscopy-attenuated total reflection (IR-ATR), and scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) are employed. With the elevation of heat-treatment temperature, crystallinity progressively rises; at 450 °C, the microstructure retains amorphous traits featuring nanometric grains, whereas at 550 °C, heat-treatment results in fully crystallized structures characterized by square-shaped micron-scale grains of NaPO3. The insight into the evaluation of electrical and dielectric properties is provided by Solid-State Impedance Spectroscopy (SS-IS), revealing a strong correlation with the conditions of controlled crystallization and observed (micro)structure. The glass-ceramic heat-treated at 450 °C achieves the highest DC conductivity of 2.30×10–8 Ω–1 cm–1 at 393 K. As the heat-treatment temperature rises, the crystallization of the NaPO3 phase depletes the glass matrix of mobile Na+ ions, resulting in a reduction in DC conductivity. Dielectric parameters also decrease with rising heat-treatment temperature, with the glass-ceramic heat-treated at 550 °C displaying the lowest permittivity of 19.37 and the dielectric loss of 0.008. This research uncovers the intricate relationship between heat-treatment conditions and material properties, emphasizing that controlled crystallization allows for precise modifications to microstructure and phase composition within remaining glassy phase, ultimately facilitating fine-tuning of material properties. Materials science ; Dielectric ; Crystallization ; Amorphous solid ; Dielectric spectroscopy ; Glass-ceramic ; Crystallinity ; Ceramic ; Microstructure ; Composite material ; Scanning electron microscope ; Analytical Chemistry (journal) ; Chemical engineering ; Crystallography ; Chemistry ; Optoelectronics ; Electrochemistry ; Organic chemistry Glass properties and applications ; Microwave Dielectric Ceramics Synthesis ; Ferroelectric and Piezoelectric Materials
Authors: Teik‐Cheng Lim
Source: Journal of Physics Conference Series (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Negative thermal expansion mechanical metamaterial using the swastika shape Abstract Materials and structures operating under thermal fluctuation encounter thermal expansion and/or thermal stresses, which require components that allow expansion compensation in certain directions and zero expansion in other directions. A 2D mechanical metamaterial with negative thermal expansion and zero thermal expansion in the in-plane and out-of-plane directions, respectively, is established herein by inspiration from the swastika shape. The swastika units are rigid and are interconnected to each other by positioning the connecting materials, which possess high thermal expansion, at the inner surfaces of the swastika arms. In this way, thermal expansion of the connecting materials tends to draw the swastika units towards each other, thereby generating an overall thermal contraction. Theoretical results indicate that the negativity of the thermal expansion is enhanced by the size of the connecting materials, but suppressed by the size of the swastika units. The results also reveal that the connecting material thickness and the swastika arm length exert major roles while the connecting material length and the swastika arm width play minor roles in influencing the effective thermal expansion coefficient of the metamaterial. These observations offer solutions for quick coarse-tuning and slow fine-tuning of the metamaterial’s CTE. Although swastikas have cultural, religious, and even political connotations, the author would like to clarify that the swastika considered herein has been used purely for its geometric shape. The author does not intend to convey any cultural or ideological meaning by its use in this article. Thermal expansion ; Metamaterial ; Negative thermal expansion ; Thermal ; Plane (geometry) ; Contraction (grammar) ; Materials science ; Physics ; Composite material ; Optics ; Geometry ; Thermodynamics ; Mathematics ; Philosophy Thermal Expansion and Ionic Conductivity ; Cellular and Composite Structures ; Acoustic Wave Phenomena Research
Authors: Jovana Krmar | Ljiljana Tolić Stojadinović | Tatjana Đurkić | Ana Protić | Biljana Otašević
Source: Journal of Pharmaceutical and Biomedical Analysis (article, 2023-05-04)
Field: Chemistry — Spectroscopy

Predicting liquid chromatography−electrospray ionization/mass spectrometry signal from the structure of model compounds and experimental factors; case study of aripiprazole and its impurities Chemistry ; Analyte ; Electrospray ionization ; Quantitative structure–activity relationship ; Mass spectrometry ; Molecular descriptor ; Chromatography ; Biological system Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Mass Spectrometry Techniques and Applications
Authors: Daniel T. Yimam | Majid Ahmadi | Bart J. Kooi
Source: arXiv (Cornell University) (preprint, 2023-01-29)
Field: Materials Science — Materials Chemistry

Van der Waals Epitaxy of Pulsed Laser Deposited Antimony Thin Films on Lattice-matched and Amorphous Substrates Monatomic antimony thin films have recently attracted attention for applications in phase change memory, nanophotonics, and 2D materials. Although some promising results have been reported, the true potential of Sb thin films is still hindered by the scalability issue and the lack of reliable bottom-up production. Here we demonstrate the growth of Sb thin films on a lattice-matching and amorphous substrates using pulsed laser deposition (PLD). C-axis out-of-plane textured Sb thin films were successfully deposited on Sb$_2$Te$_3$ and SiO$_2$\Si$_3$N$_4$ substrates. In the case of growth on Sb$_2$Te$_3$, we show that an intermediate phase is formed at the Sb$_2$Te$_3$-Sb interface playing a crucial role in forming a solid coupling and thus maintaining epitaxy leading to the production of high-quality Sb thin films. A 3 - 4 nm amorphous Sb seed layer was used to induce texture and suitable surface termination for the growth of Sb thin films on amorphous substrates. The deposition parameters were fine-tuned, and the growth was monitored in situ by a Reflective High Energy Electron Diffraction (RHEED). Scanning/Transmission Electron Microscopy (S/TEM) unveiled the local structure of produced films showing the formation of $β$-phase Sb thin films. Our results demonstrate the feasibility to produce very smooth high-quality antimony thin films with uniform coverage, from few layers to large thicknesses, using pulsed laser deposition. We believe the results of our work on scalable and controllable Sb growth have the potential to open up research on phase-change materials and optoelectronics research. Materials science ; Thin film ; Amorphous solid ; Epitaxy ; Pulsed laser deposition ; Optoelectronics ; Electron diffraction ; Antimony ; Reflection high-energy electron diffraction ; Nanotechnology ; Optics ; Crystallography ; Layer (electronics) ; Diffraction ; Chemistry ; Metallurgy Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Advanced Semiconductor Detectors and Materials
Authors: Ubaid Khan | Bowen Gao | Ling Bing Kong | Zhong Chen | Wenxiu Que
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fluorine Free Treatment of Mxene Via Alkali Assisted Hydrothermal Process for Application as Electrode of Proton Supercapacitors Supercapacitor ; Hydrothermal circulation ; Electrode ; Proton ; Alkali metal ; Process (computing) ; Fluorine ; Materials science ; Chemical engineering ; Hydrothermal synthesis ; Nanotechnology ; Chemistry ; Computer science ; Engineering ; Electrochemistry ; Metallurgy ; Physics ; Organic chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Advancements in Battery Materials
Authors: Jung Min Joo | Eunsu Kang
Source: Synthesis (article, 2023-11-28)
Field: Chemistry — Organic Chemistry

Pyrazolopyridine Ligands in Transition-Metal-Catalyzed C–C and C–Heteroatom Bond-Forming Reactions Abstract Pyrazole-substituted pyridines have emerged as versatile bidentate ligands in transition-metal catalysis, providing opportunities to fine-tune reactivity and selectivity beyond what conventional bipyridine ligands can achieve. This review focuses on two representative pyrazolopyridine ligands: 2-(1H-pyrazol-1-yl)pyridine (1-PzPy) and 2-(1H-pyrazol-3-yl)pyridine (3-PzPy). The 1-PzPy series, characterized by a pyrazole ring serving as a weakly coordinating Lewis basic ligand, offer flexibility in ligand binding. Alternatively, the 3-PzPy series provide both L2- and LX-type binding modes, functioning as hydrogen bond donors and σ-donors, respectively. The structural diversity of pyrazolopyridine ligands enables the development of various synthetic strategies, facilitating cross-coupling, cycloaddition, photocatalytic, and asymmetric reactions. This review highlights the roles of these ligands in advancing transition-metal-catalyzed C–C and C–heteroatom bond-forming reactions. 1 Introduction 2 Synthesis of Pyrazolopyridine Ligands 3 Applications of 1-PzPy Ligands 4 Applications of 3-PzPy Ligands 5 Conclusion Chemistry ; Pyridine ; Heteroatom ; Denticity ; Transition metal ; Ligand (biochemistry) ; Combinatorial chemistry ; Pyrazole ; Catalysis ; Reactivity (psychology) ; Stereochemistry ; Cycloaddition ; Hydrogen bond ; Medicinal chemistry ; Organic chemistry ; Ring (chemistry) ; Metal ; Molecule Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Catalytic Cross-Coupling Reactions
Authors: S.P. Aswathy | C.V. Geethanjali | Asha S. Kumar | S.M.A. Shibli
Source: Journal of Industrial and Engineering Chemistry (article, 2023-11-18)
Field: Chemistry — Inorganic Chemistry

Tuning of iron vanadate by bismuth doping to improve galvanic zinc coatings for high corrosion resistance and NIR reflectance Materials science ; Bismuth vanadate ; Dopant ; Bismuth ; Doping ; Vanadate ; Band gap ; Corrosion ; Analytical Chemistry (journal) ; Metallurgy ; Inorganic chemistry ; Photocatalysis ; Chemistry ; Optoelectronics Pigment Synthesis and Properties ; Transition Metal Oxide Nanomaterials ; Luminescence Properties of Advanced Materials
Authors: Panpan Song | Yawei Zhu | Zhongyan An | Mingshan Wei | Xiaoxia Sun | Yangjun Zhang
Source: Energies (article, 2023-03-29)
Field: Materials Science — Materials Chemistry

Performance Study on an Electrocaloric Heat Pump Based on Ga-Based Liquid Metal A solid-state heat pump using the electrocaloric effect (ECE) provides a new idea for the future development of heat pumps. However, most of the electrocaloric (EC) heat pumps presented in the literature are low in efficiency and use at least one moving part, which significantly reduces the reliability of the heat pump and adds to its complexities. In this context, combining the positive and negative ECEs, we proposed a plate-laminar non-mobile EC heat pump adopting Gallium-based liquid metal as an intermediate medium to guarantee highly efficient heat transfer. Numerical simulation in COMSOL Multiphysics has been performed to investigate the correlation between different operating parameters and the performance of the EC heat pump. Changing the temperature span only, a COP of 8.13 and a UVHP of 746.1 W·dm−3 were obtained at a temperature span of 7 K. It was also found that the UVHP increased by 28.45% and COP increased by 25.46% after adding one layer of EC material. The electric-induced quantity of heat and cooling capacity was found to significantly affect the heating performance. The biggest heating power of 7132.7 W·dm−3 was obtained under 200 MV·m−1, and the biggest COP of 14.84 was obtained under 150 MV·m−1 at a cyclic period of 8 s. This study provides a highly efficient, non-mobile EC heat pump that employs fluid-thermal conjugated heat transfer, and exploration of the parameters makes the optimization of the heat pump possible by fine-tuning the operation parameters. Heat pump ; Materials science ; Multiphysics ; Heat transfer ; Absorption heat pump ; Coefficient of performance ; Heat sink ; Computer cooling ; Thermodynamics ; Hybrid heat ; Liquid metal ; Air source heat pumps ; Mechanics ; Nuclear engineering ; Mechanical engineering ; Composite material ; Heat exchanger ; Finite element method ; Engineering ; Physics Ferroelectric and Piezoelectric Materials ; Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials