jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Erik Prume | Stefanie Reese | M. Ortíz
Source: Computer Methods in Applied Mechanics and Engineering (article, 2022-10-31)
Field: Materials Science — Materials Chemistry

Model-free Data-Driven inference in computational mechanics Randomness ; Inference ; Mathematical optimization ; Simulated annealing ; Mathematics ; Computer science ; Computation ; Applied mathematics ; Algorithm ; Artificial intelligence ; Statistics Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Model Reduction and Neural Networks
Authors: Qiuyue Huang | Jialiang Wang | Chenglin Li | Jiahao Zhu | Wanting Wang | Youchao Huang | Yiming Zhang | Hailong Jiao | Shengdong Zhang | Hong Meng | Min Zhang | Xinwei Wang
Source: npj Flexible Electronics (article, 2022-07-18)
Field: Materials Science — Polymers and Plastics

Intrinsically flexible all-carbon-nanotube electronics enabled by a hybrid organic–inorganic gate dielectric Abstract The advancement of Internet of Things has stimulated huge demands on low-voltage flexible electronics. Carbon-nanotube (CNT)-based electronics are of great promise to this end for their intrinsic flexibility, high carrier mobility, and capability to synthesize as semiconducting or metallic to serve as the channels, electrodes, and interconnects of circuits. However, the gate dielectric often has to adopt brittle oxides, which can seriously limit the device flexibility. Herein, we show that a hybrid polyimide-Al 2 O 3 material can serve as a good gate dielectric to realize truly intrinsic flexibility of transistors and circuits based on CNTs. With this hybrid dielectric, high-performance all-CNT transistors and integrated circuits of inverters, ring oscillators, and logic gates are demonstrated. Particularly, the inverters exhibit a remarkably high gain of 342.5 and can be used as an analog amplifier for millivolt small signals. Ultralow voltage (50 mV) operation is also feasible, which highlights the great promise for low-power applications. Materials science ; Transistor ; Electronic circuit ; Electronics ; Carbon nanotube ; Flexibility (engineering) ; Gate dielectric ; Dielectric ; Electrical engineering ; Nanotechnology ; Optoelectronics ; Flexible electronics ; Logic gate ; Voltage ; Engineering Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Erfan Mahmoodi | Morteza Hassanpour Amiri | Abdollah Salimi | Riccardo Frisenda | Eduardo Flores | J.R. Ares | Isabel J. Ferrer | Andrés Castellanos-Gómez | Foad Ghasemi
Source: Scientific Reports (article, 2022-07-22)
Field: Materials Science — Materials Chemistry

Paper-based broadband flexible photodetectors with van der Waals materials Layered metal chalcogenide materials are exceptionally appealing in optoelectronic devices thanks to their extraordinary optical properties. Recently, their application as flexible and wearable photodetectors have received a lot of attention. Herein, broadband and high-performance paper-based PDs were established in a very facile and inexpensive method by rubbing molybdenum disulfide and titanium trisulfide crystals on papers. Transferred layers were characterized by SEM, EDX mapping, and Raman analyses, and their optoelectronic properties were evaluated in a wavelength range of 405-810 nm. Although the highest and lowest photoresponsivities were respectively measured for TiS<sub>3</sub> (1.50 mA/W) and MoS<sub>2</sub> (1.13 μA/W) PDs, the TiS<sub>3</sub>-MoS<sub>2</sub> heterostructure not only had a significant photoresponsivity but also showed the highest on/off ratio (1.82) and fast response time (0.96 s) compared with two other PDs. This advantage is due to the band offset formation at the heterojunction, which efficiently separates the photogenerated electron-hole pairs within the heterostructure. Numerical simulation of the introduced PDs also confirmed the superiority of TiS<sub>3</sub>-MoS<sub>2</sub> heterostructure over the other two PDs and exhibited a good agreement with the experimental results. Finally, MoS<sub>2</sub> PD demonstrated very high flexibility under applied strain, but TiS<sub>3</sub> based PDs suffered from its fragility and experience a remarkable drain current reduction at strain larger than ± 0.33%. However, at lower strains, all PDs displayed acceptable performances. Heterojunction ; Materials science ; Photodetector ; Molybdenum disulfide ; Optoelectronics ; Chalcogenide ; Raman spectroscopy ; Optics ; Composite material 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials ; Perovskite Materials and Applications
Authors: Zhuo Wang | Bo Zhang | Dezhi Tan | Jianrong Qiu
Source: Opto-Electronic Advances (article, 2022-08-31)
Field: Materials Science — Ceramics and Composites

Ostensibly perpetual optical data storage in glass with ultra-high stability and tailored photoluminescence Long-term optical data storage (ODS) technology is essential to break the bottleneck of high energy consumption for information storage in the current era of big data. Here, ODS with an ultralong lifetime of 2×10<sup>7</sup> years is attained with single ultrafast laser pulse induced reduction of Eu<sup>3+</sup> ions and tailoring of optical properties inside the Eu-doped aluminosilicate glasses. We demonstrate that the induced local modifications in the glass can stand against the temperature of up to 970 K and strong ultraviolet light irradiation with the power density of 100 kW/cm<sup>2</sup>. Furthermore, the active ions of Eu<sup>2+</sup> exhibit strong and broadband emission with the full width at half maximum reaching 190 nm, and the photoluminescence (PL) is flexibly tunable in the whole visible region by regulating the alkaline earth metal ions in the glasses. The developed technology and materials will be of great significance in photonic applications such as long-term ODS. Photoluminescence ; Materials science ; Photonics ; Ion ; Optoelectronics ; Optical storage ; 3D optical data storage ; Ultraviolet ; Laser ; Ultrashort pulse ; Optics ; Chemistry ; Physics Glass properties and applications ; Photorefractive and Nonlinear Optics ; Luminescence Properties of Advanced Materials
Authors: Guowang Cheng | Xueliang Liu | Yujing Liu | Yao Liu | Rui Ma | Jingshan Luo | Xinyi Zhou | Zhenfeng Wu | Zhuang Liu | Tongkai Chen | Yu Yang
Source: Research (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Ultrasmall Coordination Polymers for Alleviating ROS-Mediated Inflammatory and Realizing Neuroprotection against Parkinson’s Disease Parkinson's disease (PD) is the second most common neurodegenerative disease globally, and there is currently no effective treatment for this condition. Excessive accumulation of reactive oxygen species (ROS) and neuroinflammation are major contributors to PD pathogenesis. Herein, ultrasmall nanoscale coordination polymers (NCPs) coordinated by ferric ions and natural product curcumin (Cur) were exploited, showing efficient neuroprotection by scavenging excessive radicals and suppressing neuroinflammation. In a 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)-induced mouse PD model, such ultrasmall Fe-Cur NCPs with prolonged blood circulation and BBB traversing capability could effectively alleviate oxidative stress, mitochondrial dysfunction, and inflammatory condition in the midbrain and striatum to reduce PD symptoms. Thus, this study puts forth a unique type of therapeutics-based NCPs that could be used for safe and efficient treatment of PD with potential in clinical translation. Neuroprotection ; Neuroinflammation ; Oxidative stress ; Reactive oxygen species ; Curcumin ; MPTP ; Parkinson's disease ; Pharmacology ; Disease ; Chemistry ; Medicine ; Neuroscience ; Biology ; Biochemistry ; Internal medicine Conducting polymers and applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Zoe Millbern | Alison Trettin | Rachel Wu | Morgan Demmler | Nelson R. Vinueza
Source: Mass Spectrometry Reviews (review, 2022-11-10)
Field: Chemistry — Spectroscopy

Synthetic dyes: A mass spectrometry approach and applications Synthetic dyes are found in a wide variety of applications today, including but not limited to textiles, foods, and medicine. The analysis of these molecules is pertinent to several fields such as forensics, environmental monitoring, and quality control, all of which require the sensitivity and selectivity of analysis provided by mass spectrometry (MS). Recently, there has been an increase in the implementation of MS evaluation of synthetic dyes by various methods, with the majority of research thus far falling under electrospray ionization and moving toward direct ionization methods. This review covers an overview of the chemistry of synthetic dyes needed for the understanding of MS sample preparation and spectral results, current fields of application, ionization methods, and fragmentation trends and works that have been reported in recent years. Chemistry ; Mass spectrometry ; Fragmentation (computing) ; Electrospray ionization ; Ionization ; Desorption electrospray ionization ; Ambient ionization ; Chemical ionization ; Biochemical engineering ; Analytical Chemistry (journal) ; Nanotechnology ; Chromatography ; Organic chemistry ; Ion ; Computer science Mass Spectrometry Techniques and Applications ; Identification and Quantification in Food ; Dye analysis and toxicity
Authors: Brooke P. Carpenter | A. Rain Talosig | Justin T. Mulvey | Jovany G. Merham | Jamie Esquivel | Ben Rose | Alana F. Ogata | Dmitry A. Fishman | Joseph P. Patterson
Source: Chemistry of Materials (article, 2022-09-15)
Field: Chemistry — Inorganic Chemistry

Role of Molecular Modification and Protein Folding in the Nucleation and Growth of Protein–Metal–Organic Frameworks Metal-organic frameworks (MOFs) are a class of porous nanomaterials that have been extensively studied as enzyme immobilization substrates. During in situ immobilization, MOF nucleation is driven by biomolecules with low isoelectric points. Investigation of how biomolecules control MOF self-assembly mechanisms on the molecular level is key to designing nanomaterials with desired physical and chemical properties. Here, we demonstrate how molecular modifications of bovine serum albumin (BSA) with fluorescein isothiocyanate (FITC) can affect MOF crystal size, morphology, and encapsulation efficiency. Final crystal properties are characterized using scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), fluorescent microscopy, and fluorescence spectroscopy. To probe MOF self-assembly, in situ experiments were performed using cryogenic transmission electron microscopy (cryo-TEM) and X-ray diffraction (XRD). Biophysical characterization of BSA and FITC-BSA was performed using ζ potential, mass spectrometry, circular dichroism studies, fluorescence spectroscopy, and Fourier transform infrared (FTIR) spectroscopy. The combined data reveal that protein folding and stability within amorphous precursors are contributing factors in the rate, extent, and mechanism of crystallization. Thus, our results suggest molecular modifications as promising methods for fine-tuning protein@MOFs' nucleation and growth. Nucleation ; Biomolecule ; Fourier transform infrared spectroscopy ; Nanomaterials ; Protein crystallization ; Circular dichroism ; Crystallization ; Chemistry ; Transmission electron microscopy ; Scanning electron microscope ; Fluorescence spectroscopy ; Chemical engineering ; Materials science ; Infrared spectroscopy ; Powder diffraction ; Crystallography ; Fluorescence ; Nanotechnology ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Protein Interaction Studies and Fluorescence Analysis
Authors: Joel Yong | Lu Fu | Fengying Tang | Peimin Yu | Rhiannon P. Kuchel | John M. Whitelock | Megan S. Lord
Source: ACS Biomaterials Science & Engineering (article, 2022-01-06)
Field: Materials Science — Materials Chemistry

ROS-Mediated Anti-Angiogenic Activity of Cerium Oxide Nanoparticles in Melanoma Cells Angiogenesis plays a key role in cancer progression, including transition to the metastatic phase <i>via</i> reactive oxygen species (ROS)-dependent pathways, among others. Antivascular endothelial growth factor (VEGF) antibodies have been trialed as an anti-angiogenic therapy for cancer but are associated with high cost, limited efficacy, and side effects. Cerium oxide nanoparticles (nanoceria) are promising nanomaterials for biomedical applications due to their ability to modulate intracellular ROS. Nanoceria can be produced by a range of synthesis methods, with chemical precipitation as the most widely explored. It has been reported that chemical precipitation can fine-tune primary particle size where a limited number of synthesis parameters were varied. Here, we explore the effect of temperature, precipitating agent concentration and rate of addition, stirring rate, and surfactant concentration on nanoceria primary particle size using a fractional factorial experimental design approach. We establish a robust synthesis method for faceted nanoceria with primary particle diameters of 5-6 nm. The nanoceria are not cytotoxic to a human melanoma cell line (Mel1007) at doses up to 400 μg/mL and are dose-dependently internalized by the cells. The intracellular ROS level for some cells that internalized the nanoceria is reduced, which correlates with a dose-dependent reduction in angiogenic gene expression including VEGF. These findings contribute to our knowledge of the anti-angiogenic effects of nanoceria and help to develop our understanding of potentially new anti-angiogenic agents for combination cancer therapies. Angiogenesis ; Cerium oxide ; Reactive oxygen species ; Intracellular ; Nanomaterials ; Nanoparticle ; Chemistry ; Tumor microenvironment ; Cancer research ; Materials science ; Nanotechnology ; Biophysics ; Biology ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Dibya Jyoti Mondal | Arpan Mondal | Abhik Paul | Sanjit Konar
Source: Inorganic Chemistry (article, 2022-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Guest-Induced Multistep-to-One-Step Reversible Spin Transition with Enhanced Hysteresis in a 2D Hofmann Framework The interplay of host-guest interactions and controlled modulation of spin-crossover (SCO) behavior is one of the most exploited topics regarding data storage, molecular sensing, and optical technologies. In this work, we demonstrate the experimental approach of tuning the SCO behavior via controlled modulation of the spin-state cooperativity in a 2D Hofmann coordination polymer, [Fe<sup>II</sup>Pd(CN)<sub>4</sub>(L)<sub>2</sub>]·1.3MeOH (<b>1</b>·1.3MeOH; L = methyl isonicotinate). Removal of the solvent changes the four-step transition to a complete one-step spin transition with an enhanced hysteresis width (∼20 K). Structural analysis of solvated (<b>1</b>·1.3MeOH) and partially desolvated (<b>1</b>·0.3MeOH) compounds reveals that the crystal system changes from a monoclinic <i>C</i>2/<i>c</i> space group to an orthorhombic <i>Imma</i> space group, where the Fe<sup>II</sup> sites are present in a more symmetrically equivalent environment. Consequently, the axial ligand-field (LF) strength and face-to-face interactions of the ligands were increased by removing the guest, which is reflected in the highly cooperative SCO in <b>1</b> (desolvated compound). Also, the shift of the CN bond stretching frequencies and decrease of their relative intensities from the variable-temperature Raman spectroscopic measurements further corroborate the SCO behavior. Besides, theoretical calculations reveal that the singlet (<sup>1</sup>Γ) LF terms decrease by removing guest molecules, enhancing the molecular population in the low-spin state at low temperature, as experimentally observed for <b>1</b>. Notably, fine tuning of the SCO behavior via host-guests interactions provides a great opportunity to design potential chemosensors. Chemistry ; Spin crossover ; Orthorhombic crystal system ; Monoclinic crystal system ; Spin transition ; Crystallography ; Singlet state ; Population ; Molecule ; Cooperativity ; Raman spectroscopy ; Ligand (biochemistry) ; Chemical physics ; Crystal structure ; Organic chemistry ; Excited state ; Atomic physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Shaohua Xie | Xing Zhang | Peng Xu | Braden Hatcher | Yuxi Liu | Lu Ma | Steven N. Ehrlich | Sampyo Hong | Fudong Liu
Source: Catalysis Today (article, 2022-03-29)
Field: Materials Science — Materials Chemistry

Effect of surface acidity modulation on Pt/Al2O3 single atom catalyst for carbon monoxide oxidation and methanol decomposition Catalysis ; Carbon monoxide ; Methanol ; Decomposition ; Chemistry ; Inorganic chemistry ; Heterogeneous catalysis ; Atom (system on chip) ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Satya Ranjan Jena | Joyanta Choudhury
Source: Solar Energy Materials and Solar Cells (article, 2022-02-22)
Field: Materials Science — Polymers and Plastics

Solar cell-coupled metallo-supramolecular polymer-based electrochromic device in renewable energy storage and on-demand usage Electrochromism ; Materials science ; Energy storage ; Electrochromic devices ; Optoelectronics ; Indium tin oxide ; Polymer ; Bifunctional ; Triphenylamine ; Nanotechnology ; Chemical engineering ; Electrode ; Layer (electronics) ; Chemistry ; Organic chemistry ; Composite material Conducting polymers and applications ; Perovskite Materials and Applications ; Transition Metal Oxide Nanomaterials
Authors: Elizaveta Sviridova | Alexandre Barras | Ahmed Addad | Evgenii Plotnikov | Antonio Di Martino | D. Deresmes | Ksenia Nikiforova | Marina E. Trusova | Sabine Szunerits | Olga Guselnikova | Павел С. Постников | Rabah Boukherroub
Source: Biomaterials Advances (article, 2022-02-08)
Field: Materials Science — Materials Chemistry

Surface modification of carbon dots with tetraalkylammonium moieties for fine tuning their antibacterial activity Surface modification ; Alkyl ; Antibacterial activity ; Chemistry ; Carbon fibers ; Antimicrobial ; Staphylococcus aureus ; Carbon chain ; Nanomaterials ; Combinatorial chemistry ; Nanotechnology ; Bacteria ; Materials science ; Organic chemistry ; Composite number Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Georgi N. Vayssilov | Hristiyan A. Aleksandrov | Eddy Dib | Izabel Medeiros Costa | Nikolai Nesterenko | Svetlana Mintova
Source: Microporous and Mesoporous Materials (article, 2022-08-08)
Field: Chemistry — Inorganic Chemistry

Superacidity and spectral signatures of hydroxyl groups in zeolites The hydroxyls, Brønsted acid sites (BAS) and silanols, provide key contributions in the global acidity of zeolites and have significant impact on their properties and applications. In this work, we present the acidity of BAS and silanols in zeolites depending on their configurations in zeolite nanoparticles. The acidity was evaluated based on the deprotonation energy (DPE) calculated by the density functional method and compared to experimental spectra. The calculated DPE and available experimental data for acidity of small molecules in a gas phase allowed us to position the hydroxyl groups in zeolites into the general scale of gas phase acidity for the first time. The simulated deprotonation enthalpies for the bridging hydroxyls are in the range 1113–1187 kJ/mol while for silanols they vary in larger range 1186–1376 kJ/mol. Compared to gas phase acids, these values imply that the Brønsted acid sites fall in the range of superacids while silanols cover wide range from strong acids to superacids. The high gas phase acidy of the zeolite hydroxyls may be explained with the flexibility of the zeolite framework that efficiently accommodates the negative charge of deprotonated center via structural relaxation, electron density redistribution or formation of hydrogen bonds. Nanosized zeolite in proton form (HZSM-5) was used as a model system, and the proximities between bridging hydroxyls and 27Al centers was estimated by 1H{27Al} REAPDOR MAS NMR technique. A linear correlation between the 1H NMR chemical shifts and stretching O–H vibrational frequencies of the BAS was found similar to the silanol groups. However, no correlation between the deprotonation energy and the spectral characteristics of the corresponding hydroxyl (BAS and silanols) was observed. Thus, the acidity of the hydroxyls cannot be estimated based on the spectral characteristics, which accounts mainly for the formation and strength of hydrogen bonds. Deprotonation ; Zeolite ; Chemistry ; Brønsted–Lowry acid–base theory ; Molecule ; Acid strength ; Density functional theory ; Inorganic chemistry ; Computational chemistry ; Physical chemistry ; Catalysis ; Organic chemistry ; Ion Zeolite Catalysis and Synthesis ; Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography
Authors: Dipshi Singh | T. V. RajanBabu
Source: Angewandte Chemie International Edition (article, 2022-12-15)
Field: Chemistry — Organic Chemistry

Chemodivergent, Regio‐ and Enantioselective Cycloaddition Reactions between 1,3‐Dienes and Alkynes Alkynes and 1,3-dienes are among the most readily available precursors for organic synthesis. We report two distinctly different, catalyst-dependent, modes of regio- and enantioselective cycloaddition reactions between these classes of compounds providing rapid access to highly functionalized 1,4-cyclohexadienes or cyclobutenes from the same precursors. Complexes of an earth abundant metal, cobalt, with several commercially available chiral bisphosphine ligands with narrow bite angles catalyze [4+2]-cycloadditions between a 1,3-diene and an alkyne giving a cyclohexa-1,4-diene in excellent chemo-, regio- and enantioselectivities. In sharp contrast, complex of a finely tuned phosphino-oxazoline ligand promotes unique [2+2]-cycloaddition between the alkyne and the terminal double bond of the diene giving a highly functionalized cyclobutene in excellent regio- and enantioselectivities. Enantioselective synthesis ; Cycloaddition ; Chemistry ; Organic chemistry ; Catalysis Catalytic Alkyne Reactions ; Cyclopropane Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions
Authors: Giovanni A. Bassan | Silvia Marchesan
Source: International Journal of Molecular Sciences (review, 2022-12-27)
Field: Materials Science — Biomaterials

Peptide-Based Materials That Exploit Metal Coordination Metal-ion coordination has been widely exploited to control the supramolecular behavior of a variety of building blocks into functional materials. In particular, peptides offer great chemical diversity for metal-binding modes, combined with inherent biocompatibility and biodegradability that make them attractive especially for medicine, sensing, and environmental remediation. The focus of this review is the last 5 years' progress in this exciting field to conclude with an overview of the future directions that this research area is currently undertaking. Nanotechnology ; Supramolecular chemistry ; Exploit ; Environmental remediation ; Biocompatibility ; Biochemical engineering ; Computer science ; Materials science ; Chemistry ; Engineering ; Ecology ; Biology ; Computer security Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes