jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maximilian G. Bernbeck | Angelica P. Orlova | Jeremy D. Hilgar | Milan Gembický | Mykhaylo Ozerov | Jeffrey D. Rinehart
Source: Journal of the American Chemical Society (article, 2024-03-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dipolar Coupling as a Mechanism for Fine Control of Magnetic States in ErCOT-Alkyl Molecular Magnets The design of molecular magnets has progressed greatly by taking advantage of the ability to impart successive perturbations and control vibronic transitions in 4f<sup><i>n</i></sup> systems through the careful manipulation of the crystal field. Herein, we control the orientation and rigidity of two dinuclear ErCOT-based molecular magnets: the inversion-symmetric bridged [ErCOT(μ-Me)(THF)]<sub>2</sub> (<b>2</b>) and the nearly linear Li[(ErCOT)<sub>2</sub>(μ-Me)<sub>3</sub>] (<b>3</b>). The conserved anisotropy of the ErCOT synthetic unit facilitates the direction of the arrangement of its magnetic anisotropy for the purposes of generating controlled internal magnetic fields, improving control of the energetics and transition probabilities of the electronic angular momentum states with exchange biasing via dipolar coupling. This control is evidenced through the introduction of a second thermal barrier to relaxation operant at low temperatures that is twice as large in <b>3</b> as in <b>2</b>. This barrier acts to suppress through-barrier relaxation by protecting the ground state from interacting with stray local fields while operating at an energy scale an order of magnitude smaller than the crystal field term. These properties are highlighted when contrasted against the mononuclear structure ErCOT(Bn)(THF)<sub>2</sub> (<b>1</b>), in which quantum tunneling of the magnetization processes dominate, as demonstrated by magnetometry and ab initio computational methods. Furthermore, far-infrared magnetospectroscopy measurements reveal that the increased rigidity imparted by successive removal of solvent ligands when adding bridging methyl groups, along with the increased excited state purity, severely limits local spin-vibrational interactions that facilitate magnetic relaxation, manifesting as longer relaxation times in <b>3</b> relative to those in <b>2</b> as temperature is increased. Chemistry ; Magnet ; Alkyl ; Coupling (piping) ; Dipole ; Magnetic dipole–dipole interaction ; Molecular magnets ; Chemical physics ; Mechanism (biology) ; Magnetic field ; Magnetization ; Mechanical engineering ; Organic chemistry ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Khaled Abdou Ahmed Abdou Elsehsah | Zulkarnain Ahmad Noorden | Norhafezaidi Mat Saman
Source: Heliyon (review, 2024-08-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Current insights and future prospects of graphene aerogel-enhanced supercapacitors: A systematic review Supercapacitors present a compelling alternative to conventional batteries, offering rapid energy storage and high power density. Despite their advantages, they typically fall short in energy density compared to traditional batteries, primarily due to limitations in electrode materials. Graphene Aerogels (GA) have emerged as a promising solution to enhance supercapacitor performance because of their unique properties, such as high surface area and excellent conductivity. This systematic review provides a comprehensive analysis of recent advancements in GA technology, focusing on their synthesis methods and applications in supercapacitors. It highlights significant improvements that GA can bring to Electric Double-Layer Capacitors (EDLCs), pseudocapacitors, and hybrid supercapacitors. Additionally, the review explores GA's potential for enhancing electric generators and integrating into flexible, wearable technologies. Future research directions are emphasised, particularly regarding GA's potential applications in waste management and environmental protection. The review was conducted through a thorough literature search, prioritising peer-reviewed sources related to GA synthesis and supercapacitor applications. Methodological quality and potential biases of the included studies were assessed using principles similar to the Cochrane Risk of Bias tool. Thematic analysis was employed to synthesise findings and identify key trends and challenges. Limitations such as potential biases and methodological variations are discussed. Overall, this review highlights the technological prospects of GA and provides guidance for future research in supercapacitor development and applications. Supercapacitor ; Energy storage ; Nanotechnology ; Pseudocapacitor ; Graphene ; Computer science ; Risk analysis (engineering) ; Materials science ; Business ; Power (physics) ; Capacitance ; Physics ; Electrode Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Aerogels and thermal insulation
Authors: Ali Al‐Samydai | Maha N. Abu Hajleh | Farah Al-Sahlawi | Hamdi Nsairat | Arwa Al Khatib | Moath Alqaraleh | Alia K. Ibrahim
Source: Science Progress (review, 2024-10-01)
Field: Materials Science — Biomaterials

Advancements of metallic nanoparticles: A promising frontier in cancer treatment The incidence of cancer is increasing and evolving as a major source of mortality. Nanotechnology has garnered considerable scientific interest in recent decades and can offer a promising solution to the challenges encountered with traditional chemotherapy. Nanoparticle utilization holds promise in combating cancer and other diseases, offering exciting prospects for drug delivery systems and medicinal applications. Metallic nanoparticles exhibit remarkable physical and chemical properties, such as their minute size, chemical composition, structure, and extensive surface area, rendering them versatile and cost-effective. Research has demonstrated their significant and beneficial impact on cancer treatment, characterized by enhanced targeting abilities, gene activity suppression, and improved drug delivery efficiency. By incorporating targeting ligands, functionalized metal nanoparticles ensure precise energy deposition within tumors, thereby augmenting treatment accuracy. Moreover, beyond their therapeutic efficacy, metal nanoparticles serve as valuable tools for cancer cell visualization, contributing to diagnostic techniques. Utilizing metal nanoparticles in therapeutic systems allows for simultaneous cancer diagnosis and treatment, while also facilitating controlled drug release, thus revolutionizing cancer care. This narrative review investigates the advancements of metal nanoparticles in cancer treatment, types and mechanisms in targeting cancer cells, application in clinical scenarios, and potential toxicity in medicine. Nanotechnology ; Drug delivery ; Cancer ; Cancer treatment ; Materials science ; Medicine ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Yuxin Xiao | Zongliang Xie | Mingyao Shen | Hailan Wang | Jiahui Li | Rongjuan Huang | Tao Yu
Source: FlexMat. (article, 2024-06-14)
Field: Materials Science — Materials Chemistry

Construction of multi‐decay pathways and realizing polymer‐regulated organic smart luminescent materials Abstract The construction of multi‐decay pathways of smart organic light‐emitting materials has drawn intensive research enthusiasm owing to their substantial promise in diverse optoelectronic applications. Nowadays, numerous chemical substances have been refined to extend and enhance their intriguing luminescent properties. Nowadays, plenty of chemicals have been adapted to amplify more interesting luminescent properties. How to utilize an easy way to tune multi‐decay pathways resulting in various emissions is still challenging. Here, we present a triphenylamine derivative, TPA3BP, which exhibits a variety of multi‐decay pathways in different states and can exhibit thermally activated delayed fluorescence in both the polydimethylsiloxane and crystalline state, but also achieve room temperature phosphorescence by embedding it into the poly (methyl methacrylate) (PMMA) and polyvinyl pyrrolidone matrix. The multi‐decay luminescence can be attributed to the dual effect arising from the n ‐π* transition of TPA3BP and the regulation of molecular transition pathways within the matrix environment. This intriguing phenomenon highlights the combined influence of TPA3BP's electronic transitions and the influence of the polarity and rigidity of the surrounding matrix on the observed characteristics. This advancement has widened the structural possibilities for multi‐decay luminescent materials, enabling their targeted synthesis for future applications, such as information encryption and smart anti‐counterfeiting. Luminescence ; Polymer ; Materials science ; Nanotechnology ; Optoelectronics ; Composite material Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Xabier Rodríguez‐Martínez | Fernán Saiz | Bernhard Dörling | Sara Marina | Jiali Guo | Kai Xu | Hu Chen | Jaime Martín | Iain McCulloch | Riccardo Rurali | J. S. Reparaz | Mariano Campoy‐Quiles
Source: Advanced Energy Materials (article, 2024-06-25)
Field: Materials Science — Materials Chemistry

On The Thermal Conductivity of Conjugated Polymers for Thermoelectrics Abstract The thermal conductivity (κ) governs how heat propagates in a material, and thus is a key parameter that constrains the lifetime of optoelectronic devices and the performance of thermoelectrics (TEs). In organic electronics, understanding what determines κ has been elusive and experimentally challenging. Here, by measuring κ in 17 π‐conjugated materials over different spatial directions, it is statistically shown how microstructure unlocks two markedly different thermal transport regimes. κ in long‐range ordered polymers follows standard thermal transport theories: improved ordering implies higher κ and increased anisotropy. κ increases with stiffer backbones, higher molecular weights and heavier repeat units. Therein, charge and thermal transport go hand‐in‐hand and can be decoupled solely via the film texture, as supported by molecular dynamics simulations. In largely amorphous polymers, however, κ correlates negatively with the persistence length and the mass of the repeat unit, and thus an anomalous, albeit useful, behavior is found. Importantly, it is shown that for quasi‐amorphous co‐polymers (e.g., IDT‐BT) κ decreases with increasing charge mobility, yielding a 10‐fold enhancement of the TE figure‐of‐merit ZT compared to semi‐crystalline counterparts (under comparable electrical conductivities). Finally, specific material design rules for high and low κ in organic semiconductors are provided. Materials science ; Thermoelectric materials ; Thermal conductivity ; Conjugated system ; Polymer ; Polymer science ; Engineering physics ; Nanotechnology ; Composite material ; Physics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Kyungmin Ko | Mingyu Jang | Jaeeun Kwon | Joonki Suh
Source: Journal of Applied Physics (article, 2024-03-08)
Field: Materials Science — Materials Chemistry

Native point defects in 2D transition metal dichalcogenides: A perspective bridging intrinsic physical properties and device applications Two-dimensional (2D) transition metal dichalcogenides (TMDs) hold immense promise as ultrathin-body semiconductors for cutting-edge electronics and optoelectronics. In particular, their sustained charge mobility even at atomic-level thickness as well as their absence of surface dangling bonds, versatile band structures, and silicon-compatibility integration make them a prime candidate for device applications in both academic and industrial domains. Despite such high expectations, group-VI TMDs reportedly exhibit a range of enigmatic properties, such as substantial contact resistance, Fermi level pinning, and limited unipolar charge transport, which are all rooted in their inherent defects. In other words, intrinsic physical properties resulting from their native defects extend their influence beyond the material level. Bridging point-defect-induced material properties and their behavior at the device level, this Perspective sheds light on the significance of crystalline defects beyond a rather simple defect–property relationship. As a distinctive approach, we briefly review the well-established defect model of conventional III–V semiconductors and further apply it to the emergent defect behaviors of 2D TMDs such as their defect-induced gap states. Within the main discussion, we survey a range of behaviors caused by the most prevalent intrinsic defect, namely, vacancies, within 2D TMDs, and their implications for electronic and optoelectronic properties when employed at the device level. This review presents an in-depth summary of complexities in material properties as well as device characteristics arising from intrinsic point defects and provides a solid foundation for the cross-links among native defects and material/device properties. Bridging (networking) ; Transition metal ; Materials science ; Nanotechnology ; Perspective (graphical) ; Condensed matter physics ; Crystallographic defect ; Engineering physics ; Chemical physics ; Physics ; Chemistry ; Computer science 2D Materials and Applications ; Perovskite Materials and Applications ; Ga2O3 and related materials
Authors: Sina Khazaee Nejad | Haozheng Ma | Abdulrahman Al‐Shami | Ali Soleimani | Mona A. Mohamed | Preston Dankwah | Hannah J. Lee | Maral P. S. Mousavi
Source: Sensors & Diagnostics (article, 2024-01-01)
Field: Chemistry — Electrochemistry

Sustainable agriculture with LEAFS: a low-cost electrochemical analyzer of foliage stress Sustainable agricultural practices are vital to meet the needs of a rapidly growing global demand for food. Monitoring plant health is crucial for enhancing crop yields. Salicylic acid (SA) is a plant hormone that plays a key role in the defense mechanisms plants employ against various stress factors. Changes in SA levels serve as an indicator that a plant is experiencing stress. Here, we present a low-cost electrochemical sensor fabricated using porous laser-induced graphene material for the measurement of plant stress. It employs square wave voltammetry to monitor SA levels using a wireless potentiostat. The sensor shows a high sensitivity of 144.28 μA/mM to SA, with a linear detection range of 6.6 μM to 200 μM and a limit of detection of 1.44 μM. The surface of the working electrode was modified with Nafion to enable continuous in-situ stress monitoring. The sensor's practicality has been demonstrated through real-time stress monitoring in aloe vera and philodendron hederaceum plant species. Spectrum analyzer ; Agriculture ; Environmental science ; Materials science ; Natural resource economics ; Agricultural engineering ; Business ; Engineering ; Geography ; Economics ; Electrical engineering Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Water Quality Monitoring and Analysis
Authors: Feifei Xiang | Lysander Huberich | Preston A. Vargas | Riccardo Torsi | Jonas Allerbeck | Anne Marie Z. Tan | Chengye Dong | Pascal Ruffieux | Román Fasel | Oliver Gröning | Yu‐Chuan Lin | Richard G. Hennig | Joshua A. Robinson | Bruno Schuler
Source: Nature Communications (article, 2024-03-28)
Field: Materials Science — Materials Chemistry

Charge state-dependent symmetry breaking of atomic defects in transition metal dichalcogenides The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry strongly impact their optical emission properties and spin-photon interface. Here we report on the direct imaging of charge state-dependent symmetry breaking of two prototypical atomic quantum emitters in mono- and bilayer MoS<sub>2</sub> by scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM). By changing the built-in substrate chemical potential, different charge states of sulfur vacancies (Vac<sub>S</sub>) and substitutional rhenium dopants (Re<sub>Mo</sub>) can be stabilized. Vac <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mrow></mml:mrow> <mml:mrow><mml:mi>S</mml:mi></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msubsup> </mml:math> as well as Re <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mrow></mml:mrow> <mml:mrow><mml:mi>Mo</mml:mi></mml:mrow> <mml:mrow><mml:mn>0</mml:mn></mml:mrow> </mml:msubsup> </mml:math> and Re <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mrow></mml:mrow> <mml:mrow><mml:mi>Mo</mml:mi></mml:mrow> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msubsup> </mml:math> exhibit local lattice distortions and symmetry-broken defect orbitals attributed to a Jahn-Teller effect (JTE) and pseudo-JTE, respectively. By mapping the electronic and geometric structure of single point defects, we disentangle the effects of spatial averaging, charge multistability, configurational dynamics, and external perturbations that often mask the presence of local symmetry breaking. Materials science 2D Materials and Applications ; Molecular Junctions and Nanostructures ; Graphene research and applications
Authors: Azadeh Zandieh | Piyapong Buahom | Elnaz Baradaran Shokouhi | Lun Howe Mark | Reza Rahmati | Omid Aghababaei Tafreshi | Mahdi Hamidinejad | Andreas Mandelis | Keun Su Kim | Chul B. Park
Source: Small (article, 2024-08-07)
Field: Materials Science — Materials Chemistry

Highly Anisotropic Thermally Conductive Dielectric Polymer/Boron Nitride Nanotube Composites for Directional Heat Dissipation An ideal dielectric material for microelectronic devices requires a combination of high anisotropic thermal conductivity and low dielectric constant (ɛ') and loss (tan δ). Polymer composites of boron nitride nanotubes (BNNTs), which offer excellent thermal and dielectric properties, show promise for developing these dielectric polymer composites. Herein, a simple method for fabricating polymer/BNNT composites with high directional thermal conductivity and excellent dielectric properties is presented. The nanocomposites with directionally aligned BNNTs are fabricated through melt-compounding and in situ fibrillation, followed by sintering the fibrous nanocomposites. The fabricated nanocomposites show a significant enhancement in thermal properties, with an in-plane thermal conductivity (K<sub>‖</sub>) of 1.8 Wm<sup>-1</sup>K<sup>-1</sup>-a 450% increase-yielding a high anisotropy ratio (K<sub>‖</sub>/K<sub>⊥</sub>) of 36, a 1700% improvement over isotropic samples containing only 7.2 vol% BNNT. These samples exhibit a 120% faster in-plane heat dissipation compared to the through-plane within 2 s. Additionally, they display low ɛ' of ≈3.2 and extremely low tan δ of ≈0.014 at 1 kHz. These results indicate that this method provides a new avenue for designing and creating polymer composites with enhanced directional heat dissipation properties along with high K<sub>‖</sub>, suitable for thermal management applications in electronic packaging, thermal interface materials, and passive cooling systems. Materials science ; Boron nitride ; Composite material ; Dielectric ; Electrical conductor ; Dissipation ; Nanotube ; Anisotropy ; Thermal management of electronic devices and systems ; Boron ; Polymer ; Carbon nanotube ; Optoelectronics Thermal properties of materials ; Dielectric materials and actuators ; Thermal Radiation and Cooling Technologies
Authors: Oliver Schilter | Daniel Pacheco Gutiérrez | Linnea M. Folkmann | Alessandro Castrogiovanni | Alberto García-Durán | Federico Zipoli | Loı̈c M. Roch | Teodoro Laino
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes Reaching optimal reaction conditions is crucial to achieve high yields, minimal by-products, and environmentally sustainable chemical reactions. With the recent rise of artificial intelligence, there has been a shift from traditional Edisonian trial-and-error optimization to data-driven and automated approaches, which offer significant advantages. Here, we showcase the capabilities of an integrated platform; we conducted simultaneous optimizations of four different terminal alkynes and two reaction routes using an automation platform combined with a Bayesian optimization platform. Remarkably, we achieved a conversion rate of over 80% for all four substrates in 23 experiments, covering <i>ca.</i> 0.2% of the combinatorial space. Further analysis allowed us to identify the influence of different reaction parameters on the reaction outcomes, demonstrating the potential for expedited reaction condition optimization and the prospect of more efficient chemical processes in the future. Bayesian optimization ; Bayesian probability ; Automation ; Cloud computing ; Computer science ; Alkyne ; Combinatorial chemistry ; Chemistry ; Artificial intelligence ; Engineering ; Organic chemistry ; Operating system ; Catalysis Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Lung-Yi Chen | Yi‐Pei Li
Source: Journal of Cheminformatics (article, 2024-01-24)
Field: Materials Science — Materials Chemistry

Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions In the field of chemical synthesis planning, the accurate recommendation of reaction conditions is essential for achieving successful outcomes. This work introduces an innovative deep learning approach designed to address the complex task of predicting appropriate reagents, solvents, and reaction temperatures for chemical reactions. Our proposed methodology combines a multi-label classification model with a ranking model to offer tailored reaction condition recommendations based on relevance scores derived from anticipated product yields. To tackle the challenge of limited data for unfavorable reaction contexts, we employed the technique of hard negative sampling to generate reaction conditions that might be mistakenly classified as suitable, forcing the model to refine its decision boundaries, especially in challenging cases. Our developed model excels in proposing conditions where an exact match to the recorded solvents and reagents is found within the top-10 predictions 73% of the time. It also predicts temperatures within ± 20 [Formula: see text] of the recorded temperature in 89% of test cases. Notably, the model demonstrates its capacity to recommend multiple viable reaction conditions, with accuracy varying based on the availability of condition records associated with each reaction. What sets this model apart is its ability to suggest alternative reaction conditions beyond the constraints of the dataset. This underscores its potential to inspire innovative approaches in chemical research, presenting a compelling opportunity for advancing chemical synthesis planning and elevating the field of reaction engineering. Scientific contribution: The combination of multi-label classification and ranking models provides tailored recommendations for reaction conditions based on the reaction yields. A novel approach is presented to address the issue of data scarcity in negative reaction conditions through data augmentation. Ranking (information retrieval) ; Computer science ; Forcing (mathematics) ; Relevance (law) ; Field (mathematics) ; Task (project management) ; Artificial neural network ; Biochemical engineering ; Machine learning ; Artificial intelligence ; Data mining ; Mathematics ; Systems engineering ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Text and Document Classification Technologies