jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jiahui Teng | Yantao Chen | Chun-Ming Huang | Ming Yang | Bao Zhu | Wen-Jun Liu | Shi‐Jin Ding | Xiaohan Wu
Source: ACS Applied Materials & Interfaces (article, 2024-02-09)
Field: Materials Science — Materials Chemistry

Graded-Band-Gap Zinc–Tin Oxide Thin-Film Transistors with a Vertically Stacked Structure for Wavelength-Selective Photodetection Filter-free wavelength-selective photodetectors have garnered significant attention due to the growing demand for smart sensors, artificial intelligence, the Internet of Everything, and so forth. However, the challenges associated with large-scale preparation and compatibility with complementary metal-oxide-semiconductor (CMOS) technology limit their wide-ranging applications. In this work, we address the challenges by constructing vertically stacked graded-band-gap zinc-tin oxide (ZTO) thin-film transistors (TFTs) specifically designed for wavelength-selective photodetection. The ZTO thin films with various band gaps are fabricated via atomic layer deposition (ALD) by varying the ALD cycle ratios of zinc oxide (ZnO) and SnO<sub>2</sub>. The ZTO film with a small Sn ratio exhibits a decreased band gap, and the resultant TFT shows a degraded performance, which can be attributed to the Sn<sup>4+</sup> dopant introducing a series of deep-state energy levels in the ZnO band gap. As the ratio of Sn increases further, the band gap of the ZTO also increases, and the mobility of the ZTO TFT increases up to 30 cm<sup>2</sup>/V s, with a positive shift of the threshold voltage. The photodetectors employing ZTO thin films with distinct band gaps show different spectral responsivities. Then, vertically stacked ZTO (S-ZTO) thin films, with gradient band gaps increasing from the bottom to the top, have been successfully deposited using consecutive ALD technology. The S-ZTO TFT shows decent performance with a mobility of 18.4 cm<sup>2</sup>/V s, a threshold voltage of 0.5 V, an on-off current ratio higher than 10<sup>7</sup>, and excellent stability under ambient conditions. The resultant S-ZTO TFT also exhibits obviously distinct photoresponses to light at different wavelength ranges. Furthermore, a device array of S-ZTO TFTs demonstrates color imaging by precisely reconstructing patterned illuminations with different wavelengths. Therefore, this work provides CMOS-compatible and structure-compact wavelength-selective photodetectors for advanced and integrable optoelectronic applications. Materials science ; Optoelectronics ; Band gap ; Photodetection ; Thin-film transistor ; Atomic layer deposition ; Thin film ; Threshold voltage ; Semiconductor ; Photodetector ; Transistor ; Nanotechnology ; Layer (electronics) ; Voltage ; Electrical engineering ZnO doping and properties ; Thin-Film Transistor Technologies ; Ga2O3 and related materials
Authors: Bin Wang | Yuan Lu
Source: Nano-Micro Letters (review, 2024-03-18)
Field: Chemistry — Organic Chemistry

Collective Molecular Machines: Multidimensionality and Reconfigurability Molecular machines are key to cellular activity where they are involved in converting chemical and light energy into efficient mechanical work. During the last 60 years, designing molecular structures capable of generating unidirectional mechanical motion at the nanoscale has been the topic of intense research. Effective progress has been made, attributed to advances in various fields such as supramolecular chemistry, biology and nanotechnology, and informatics. However, individual molecular machines are only capable of producing nanometer work and generally have only a single functionality. In order to address these problems, collective behaviors realized by integrating several or more of these individual mechanical units in space and time have become a new paradigm. In this review, we comprehensively discuss recent developments in the collective behaviors of molecular machines. In particular, collective behavior is divided into two paradigms. One is the appropriate integration of molecular machines to efficiently amplify molecular motions and deformations to construct novel functional materials. The other is the construction of swarming modes at the supramolecular level to perform nanoscale or microscale operations. We discuss design strategies for both modes and focus on the modulation of features and properties. Subsequently, in order to address existing challenges, the idea of transferring experience gained in the field of micro/nano robotics is presented, offering prospects for future developments in the collective behavior of molecular machines. Molecular machine ; Reconfigurability ; Computer science ; Nanotechnology ; Microscale chemistry ; Collective behavior ; Nanorobotics ; Artificial intelligence ; Robotics ; Supramolecular chemistry ; Data science ; Human–computer interaction ; Robot ; Physics ; Materials science ; Mathematics ; Sociology Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Photoreceptor and optogenetics research
Authors: Marco Fantin | Enrico Tognella | Andrea Antonello | Francesca Lorandi | E Calore | Angelika Macior | Christian Durante | Abdirisak Ahmed Isse
Source: ChemElectroChem (article, 2024-02-09)
Field: Chemistry — Organic Chemistry

Effects of Solvent and Monomer on the Kinetics of Radical Generation in Atom Transfer Radical Polymerization Abstract Unlike classical radical polymerization, the kinetics of atom transfer radical polymerization show significant solvent dependence, possibly arising from solvent effects on the activation step. A kinetic study on the activation of the initiator ethyl α‐bromoisobutyrate by [Cu I TPMA] + (TPMA=tris(2‐pyridylmethyl)amine), an initiator/catalyst combination frequently used in ATRP, was carried out in DMSO, DMF, MeCN, anisole, ethyl acetate, and their 50 vol % mixtures with styrene (STY) and methyl methacrylate (MMA). k act values varying about 3 orders of magnitude from 3.14×10 5 mol −1 dm 3 s −1 in DMSO to 9.41×10 2 mol −1 dm 3 s −1 in ethyl acetate were found. These values showed excellent correlation with the solvent polarity/polarizability parameter π*. The effect of MMA or STY depended on polarity compatibility between the monomer and the solvent: After monomer addition, k act decreased considerably in polar solvents, whereas it was almost unaffected in nonpolar solvents. Kinetics ; Atom-transfer radical-polymerization ; Radical polymerization ; Photochemistry ; Chemistry ; Chain transfer ; Living free-radical polymerization ; Monomer ; Cobalt-mediated radical polymerization ; Polymerization ; Polymer chemistry ; Solvent ; Reversible addition−fragmentation chain-transfer polymerization ; Polymer ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Stephen DiLuzio | Mitchell Baumer | R. Guzmán | Husain N. Kagalwala | Eric M. Lopato | Savannah Talledo | Joshua Kangas | Stefan Bernhard
Source: Inorganic Chemistry (article, 2024-07-20)
Field: Chemistry — Organic Chemistry

Exploring the Photophysics and Photocatalytic Activity of Heteroleptic Rh(III) Transition-Metal Complexes Using High-Throughput Experimentation High-throughput synthesis and screening (HTSS) methods were used to investigate the photophysical properties of 576 heteroleptic Rh(III) transition-metal complexes through measurement of the UV-visible absorption spectra, deaerated excited-state lifetime, and phosphorescent emission spectra. While 4d transition-metal photophysics are often highly influenced by deleterious metal-centered deactivation channels, the HTSS of structurally diverse cyclometalating and ancillary ligands attached to the metal center facilitated the discovery of photoactive complexes exhibiting long-lived charge-transfer phosphorescence (0.15-0.95 μs) spanning a substantial portion of the visible region (546-620 nm) at room temperature. Further photophysical and electrochemical investigations were then carried out on select complexes with favorable photophysics to understand the underlying features controlling these superior properties. Heteroleptic Ir(III) complexes with identical ligand morphology were also synthesized to compare these features to this family of well understood chromophores. A number of these Rh(III) complexes contained the requisite properties for photocatalytic activity and were consequently tested as photocatalysts (PCs) in a water reduction system using a Pd water reduction cocatalyst. Under certain conditions, the activity of the Rh(III) PC actually surpassed that of the Ir(III) PC, uncovering the potential of this often-overlooked class of transition metals as both efficient photoactive chromophores and PCs. Chemistry ; Phosphorescence ; Chromophore ; Photochemistry ; Transition metal ; Photocatalysis ; Excited state ; Ligand (biochemistry) ; Metal ; Absorption spectroscopy ; Electrochemistry ; Visible spectrum ; Catalysis ; Physical chemistry ; Fluorescence ; Organic chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts
Authors: Sasan Ghashghaie | Julien Bonefacino | Y.L. Cheung | Xin Cheng | Mingde Wang | Hwa‐Yaw Tam | Jean‐Marie Tarascon | Steven T. Boles
Source: Journal of The Electrochemical Society (article, 2024-03-25)
Field: Materials Science — Materials Chemistry

Towards Long-Term Monitoring of Commercial Lithium-Ion Batteries Enabled by Externally Affixed Fiber Sensors and Strain-Based Prognostic Strategies Real-time monitoring of both continuous and spontaneous degradation in lithium-ion batteries is challenging due to the limited number of quantitative metrics available during cycling. In this regard, improved sensing approaches enabled by sensors of high accuracy, precision, and durability are key to achieving comprehensive state estimation and meeting rigorous safety standards. In this work, external temperature and strain monitoring in commercial Li-ion button cells was carried out using tandem pairs of polymer-based and silica-based optical fiber Bragg grating sensors. The decoupled data revealed that the sensors can reliably track strain and temperature evolution for over 500 cycles, as evidenced by periodic patterns with no sign of sensor degradation or loss of fidelity. Moreover, monitoring the strain signal enabled early detection of an anomalous cell over ∼60 cycles ahead of an electrochemical signature and abrupt drop in capacity, suggesting that mechanical sensing data may offer unique benefits in some cases. Detailed mechanical monitoring via incremental strain analysis suggests a parallel path toward understanding cell degradation mechanisms, regardless of whether they are continuous or discrete in nature. The accuracy and durability of such a package-level optical fiber sensing platform offers a promising pathway for developing robust real-time battery health monitoring techniques and prognostic strategies. Lithium (medication) ; Strain (injury) ; Term (time) ; Ion ; Materials science ; Fiber ; Chemistry ; Composite material ; Medicine ; Physics ; Internal medicine High voltage insulation and dielectric phenomena
Authors: Wenjing Chen | Hong Yin | Ivan Cole | Shadi Houshyar | Lijing Wang
Source: Molecules (article, 2024-05-22)
Field: Materials Science — Materials Chemistry

Carbon Dots Derived from Non-Biomass Waste: Methods, Applications, and Future Perspectives Carbon dots (CDs) are luminescent carbon nanoparticles with significant potential in analytical sensing, biomedicine, and energy regeneration due to their remarkable optical, physical, biological, and catalytic properties. In light of the enduring ecological impact of non-biomass waste that persists in the environment, efforts have been made toward converting non-biomass waste, such as ash, waste plastics, textiles, and papers into CDs. This review introduces non-biomass waste carbon sources and classifies them in accordance with the 2022 Australian National Waste Report. The synthesis approaches, including pre-treatment methods, and the properties of the CDs derived from non-biomass waste are comprehensively discussed. Subsequently, we summarize the diverse applications of CDs from non-biomass waste in sensing, information encryption, LEDs, solar cells, and plant growth promotion. In the final section, we delve into the future challenges and perspectives of CDs derived from non-biomass waste, shedding light on the exciting possibilities in this emerging area of research. Biomass (ecology) ; Carbon fibers ; Environmental science ; Waste management ; Nanotechnology ; Materials science ; Engineering ; Ecology Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Yutao Li | Xin Jin | Elias Moubarak | Berend Smit
Source: Journal of Chemical Theory and Computation (article, 2024-11-27)
Field: Chemistry — Inorganic Chemistry

A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal–Organic Frameworks Metal-organic frameworks (MOFs) exhibit promise as porous materials for carbon capture due to their design versatility and large pore sizes. The generic force fields (e.g., UFF and Dreiding) use one universal set of Lennard-Jones parameters for each element, while MOFs have a much richer local chemical environment than those chemical environments used to fit the UFF. When MOFs contain hard-Lewis acid metals, UFF systematically overestimates CO<sub>2</sub> uptakes. To address this, we developed a workflow to affordably and efficiently generate reliable force fields to predict CO<sub>2</sub> adsorption isotherms of MOFs containing metals from groups IIA (Mg, Ca, Sr, and Ba) and IIIA (Al, Ga, and In), connected to various carboxylate ligands. This method uses experimental isotherms as input. The optimal parameters are obtained by minimizing the loss function of the experimental and simulated isotherms, in which we use the Multistate Bennett Acceptance Ratio (MBAR) theory to derive the functionality relationship of loss functions in terms of force field parameters. Force field (fiction) ; Field (mathematics) ; Set (abstract data type) ; Computer science ; Metal-organic framework ; Metal ; Materials science ; Nanotechnology ; Chemistry ; Artificial intelligence ; Physical chemistry ; Mathematics ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Numerical methods in inverse problems
Authors: Lewis M. Antill | Emil Vatai
Source: Journal of Chemical Theory and Computation (article, 2024-10-29)
Field: Chemistry — Spectroscopy

RadicalPy: A Tool for Spin Dynamics Simulations Radical pairs (electron-hole pairs, polaron pairs) are transient reaction intermediates that are found and exploited in all areas of science, from the hard realm of physics in the form of organic semiconductors, spintronics, quantum computing, and solar cells to the soft domain of chemistry and biology under the guise of chemical reactions in solution, biomimetic systems, and quantum biology. Quantitative analysis of radical pair phenomena has historically been successful by a few select groups. With this in mind, we present an intuitive open-source framework in the Python programming language that provides classical, semiclassical, and quantum simulation methodologies. A radical pair kinetic rate equation solver, Monte Carlo-based spin dephasing rate estimations, and molecule database functionalities are implemented. We introduce the <i>kine-quantum</i> method, a new approach that amalgamates classical rate equations, semiclassical, and quantum techniques. This method resolves the prohibitively large memory requirement issues of quantum approaches while achieving higher accuracy, and it also offers wavelength-resolved simulations, producing time- and wavelength-resolved magnetic field effect simulations. Model examples illustrate the versatility and ease of use of the software, including the new approach applied to the magnetosensitive absorption and fluorescence of flavin adenine dinucleotide photochemistry, spin-spin interaction estimation from molecular dynamics simulations on radical pairs inside reverse micelles, radical pair anisotropy inside proteins, and triplet exciton pairs in anthracene crystals. The intuitive interface also allows this software to be used as a teaching or learning aid for those interested in the field of spin chemistry. Furthermore, the software aims to be modular and extensible, with the aim to standardize how spin dynamics simulations are performed. Dynamics (music) ; Molecular dynamics ; Computer science ; Spin (aerodynamics) ; Statistical physics ; Chemistry ; Physics ; Computational chemistry ; Thermodynamics Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Electron Spin Resonance Studies
Authors: Rute A. S. Ferreira | Sandra F. H. Correia | Pétia Georgieva | Lianshe Fu | Mário Antunes | Paulo André
Source: Scientific Data (article, 2024-01-08)
Field: Chemistry — Physical and Theoretical Chemistry

A comprehensive dataset of photonic features on spectral converters for energy harvesting Building integrated photovoltaics is a promising strategy for solar technology, in which luminescent solar concentrators (LSCs) stand out. Challenges include the development of materials for sunlight harvesting and conversion, which is an iterative optimization process with several steps: synthesis, processing, and structural and optical characterizations before considering the energy generation figures of merit that requires a prototype fabrication. Thus, simulation models provide a valuable, cost-effective, and time-efficient alternative to experimental implementations, enabling researchers to gain valuable insights for informed decisions. We conducted a literature review on LSCs over the past 47 years from the Web of Science<sup>TM</sup> Core Collection, including published research conducted by our research group, to gather the optical features and identify the material classes that contribute to the performance. The dataset can be further expanded systematically offering a valuable resource for decision-making tools for device design without extensive experimental measurements. Computer science ; Photovoltaics ; Implementation ; Iterative and incremental development ; Process (computing) ; Systems engineering ; Data science ; Solar energy ; Photovoltaic system ; Photonics ; Efficient energy use ; Energy harvesting ; Energy (signal processing) ; Software engineering ; Engineering ; Materials science ; Electrical engineering Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research ; Photonic and Optical Devices
Authors: Dominik Blaimer | Kerstin Leopold
Source: TrAC Trends in Analytical Chemistry (article, 2024-11-01)
Field: Materials Science — Materials Chemistry

Analytical methods for identification, characterization, and quantification of metal-containing nanoparticles in biological and biomedical samples, food and personal care products Analytical methods for the identification, characterization, and quantification of metal-containing nanoparticles (MNPs) are required for quality control and toxicological assessment in a variety of complex sample matrices. This review provides a comprehensive overview of the available methods for the speciation, sizing, and quantification of MNPs in biological and biomedical samples, food and personal care products. Sample preparation, separation and fractionation approaches combined or directly coupled to different detection techniques are discussed in detail, along with their main analytical figures of merit. A detailed table summarizes the analytical approaches in this field reported over the past five years, listing the analytical steps and techniques, as well as their reported detection and quantification limits in terms of size and concentration of MNPs. A broad spectrum of analytical approaches and performance levels is observed. New developments that offer promising solutions to previously unsolved problems are also discussed. • Most approaches require particle extraction and/or partial matrix degradation • GFAAS enables direct sizing and speciation in solid samples • spICP-TOF-MS allows the analysis of multi-element nanoparticles • CE-spICP-MS simultaneously determines composition, mass and hydrodynamic diameter • Within the wide range of analytical approaches, no universally optimal method can be defined Characterization (materials science) ; Identification (biology) ; Nanotechnology ; Nanoparticle ; Biochemical engineering ; Biological materials ; Materials science ; Engineering ; Biology ; Ecology Nanoparticles: synthesis and applications ; Heavy Metals in Plants ; Extraction and Separation Processes
Authors: Mengxiang Tian | Bingzhi Dong | Weiqi Li | Liying Wang | Hong Yu
Source: Pharmaceutics (review, 2024-10-18)
Field: Materials Science — Biomaterials

Applications of Novel Microscale and Nanoscale Materials for Theranostics: From Design to Clinical Translation The growing global prevalence of chronic diseases has highlighted the limitations of conventional drug delivery methods, which often suffer from non-specific distribution, systemic toxicity, and poor bioavailability. Microscale and nanoscale materials have emerged as innovative solutions, offering enhanced targeting, controlled release, and the convergence of therapeutic and diagnostic functions, referred to as theranostics. This review explores the design principles, mechanisms of action, and clinical applications of various novel micro- and nanomaterials in diseases such as cancer, cardiovascular disorders, and infectious diseases. These materials enable real-time monitoring of therapeutic responses and facilitate precision medicine approaches. Additionally, this paper addresses the significant challenges hindering clinical translation, including biocompatibility, potential toxicity, and regulatory issues. Ongoing clinical trials demonstrate the potential of nanomaterials in theranostic applications, but further research is needed to overcome the barriers to widespread clinical adoption. This work aims to contribute to the acceleration of integrating nanomedicine into clinical practice, ultimately enhancing the efficacy and safety of therapeutic interventions. Nanomedicine ; Clinical trial ; Nanotechnology ; Medicine ; Clinical Practice ; Risk analysis (engineering) ; Materials science ; Pathology Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics