jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rui Shi | Litian Lin | Zijun Wang | Qilin Zou | Anja‐Verena Mudring
Source: Journal of the American Chemical Society (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Manipulation of Luminescence via Surface Site Occupation in Ln<sup>3+</sup>-Doped Nanocrystals Ln<sup>3+</sup>-doped (Ln = lanthanide) nanocrystals are garnering strong interest for their potential as optical materials in various applications. For that reason, a thorough understanding of photophysical processes and ways to tune them in these materials is of great importance. This study, using Eu<sup>3+</sup>-doped Sr<sub>2</sub>YF<sub>7</sub> as a well-suited model system, underscores the (not unexpected) significance of surface site occupation of Ln<sup>3+</sup> and also challenges the prevailing views about their contribution to the luminescence of the system. High-temperature cation exchange and epitaxial shell growth allow nanocrystals to exclusively feature Eu<sup>3+</sup> residing at the surface or in the interior, thereby separating their spectral responses. Meticulous experiments reveal that nanocrystals with high doping concentrations exhibit luminescence primarily from surface Eu<sup>3+</sup>, in contrast to the popular belief that luminescence from surface Ln<sup>3+</sup> is largely negligible. The present study shows, on the one hand, the necessity to revise common ideas and also reveals the potential for manipulating the luminescence of such materials through an, until now, unperceived way of surface engineering. Luminescence ; Nanocrystal ; Lanthanide ; Doping ; Chemistry ; Surface (topology) ; Nanotechnology ; Chemical physics ; Physical chemistry ; Optoelectronics ; Materials science ; Ion ; Geometry ; Organic chemistry Luminescence Properties of Advanced Materials ; Inorganic Fluorides and Related Compounds ; Lanthanide and Transition Metal Complexes
Authors: A.S. Serras | Célia Faustino | Lídia Pinheiro
Source: Pharmaceutics (review, 2024-08-06)
Field: Materials Science — Biomaterials

Functionalized Polymeric Micelles for Targeted Cancer Therapy: Steps from Conceptualization to Clinical Trials Cancer is still ranked among the top three causes of death in the 30- to 69-year-old age group in most countries and carries considerable societal and macroeconomic costs that differ depending on the cancer type, geography, and patient gender. Despite advances in several pharmacological approaches, the lack of stability and specificity, dose-related toxicity, and limited bioavailability of chemotherapy (standard therapy) pose major obstacles in cancer treatment, with multidrug resistance being a driving factor in chemotherapy failure. The past three decades have been the stage for intense research activity on the topic of nanomedicine, which has resulted in many nanotherapeutics with reduced toxicity, increased bioavailability, and improved pharmacokinetics and therapeutic efficacy employing smart drug delivery systems (SDDSs). Polymeric micelles (PMs) have become an auspicious DDS for medicinal compounds, being used to encapsulate hydrophobic drugs that also exhibit substantial toxicity. Through preclinical animal testing, PMs improved pharmacokinetic profiles and increased efficacy, resulting in a higher safety profile for therapeutic drugs. This review focuses on PMs that are already in clinical trials, traveling the pathways from preclinical to clinical studies until introduction to the market. Bioavailability ; Clinical trial ; Nanomedicine ; Medicine ; Pharmacology ; Pharmacokinetics ; Drug ; Toxicity ; Cancer ; Internal medicine ; Nanotechnology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Drug Delivery Systems
Authors: David Esporrín‐Ubieto | Cristián Huck‐Iriart | Agustı́n S. Picco | Ana Beloqui | Marcelo Calderón
Source: Small (article, 2024-09-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hybrid Nanogel‐Wrapped Anisotropic Gold Nanoparticles Feature Enhanced Photothermal Stability Anisotropic gold nanoparticles (AuNPs) are renowned for their unique properties - including localized surface plasmon resonance (LSPR) and adjustable optical responses to light exposure - that enable the conversion of light into heat and make them a promising tool in cancer therapy. Nonetheless, their tendency to aggregate and consequently lose their photothermal conversion capacity during prolonged irradiation periods represents a central challenge in developing anisotropic AuNPs for clinical use. To overcome this issue, an innovative approach that facilitates the encapsulation of individual anisotropic AuNPs within thin nanogels, forming hybrid nanomaterials that mirror the inorganic core's morphology while introducing a negligible (2-8 nm) increase in overall diameter is proposed. The encapsulation of rod- and star-shaped anisotropic AuNPs within poly-acrylamide (pAA) or poly-(N-isopropylacrylamide) (pNIPAM) nanogels is successfully demonstrated. The ultrathin polymeric layers display remarkable durability, significantly enhancing the photothermal stability of anisotropic AuNPs during their interaction with near-infrared light and effectively boosting their photothermal capacities for extended irradiation periods. The outcomes of the research thus support the development of more stable and reliable AuNPs as hybrid nanomaterials, positioning them as promising nanomedicinal platforms. Photothermal therapy ; Materials science ; Nanomaterials ; Colloidal gold ; Nanotechnology ; Nanoparticle ; Surface plasmon resonance ; Photothermal effect ; Anisotropy ; Nanogel ; Plasmon ; Optoelectronics ; Drug delivery ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Andreas Aigner | Filip Ligmajer | Katarína Rovenská | Jakub Holobrádek | Beáta Idesová | Stefan A. Maier | Andreas Tittl | Leonardo de S. Menezes
Source: Nano Letters (article, 2024-08-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering of Active and Passive Loss in High-Quality-Factor Vanadium Dioxide-Based BIC Metasurfaces Active functionalities of metasurfaces are of growing interest in nanophotonics. The main strategy employed to date is spectral resonance tuning affecting predominantly the far-field response. However, this barely influences other essential resonance properties like near-field enhancement, signal modulation, quality factor, and absorbance, which are all vital for numerous applications. Here we introduce an active metasurface approach that combines temperature-tunable losses in vanadium dioxide with far-field coupling tunable symmetry-protected bound states in the continuum. This method enables exceptional precision in independently controlling both radiative and nonradiative losses. Consequently, it allows for the adjustment of both the far-field response and, notably, the near-field characteristics like local field enhancement and absorbance. We experimentally demonstrate continuous tuning from under- through critical- to overcoupling, achieving quality factors of 200 and a relative switching contrast of 78%. Our research marks a significant step toward highly tunable metasurfaces, controlling both near- and far-field properties. Vanadium dioxide ; Absorbance ; Field (mathematics) ; Materials science ; Near and far field ; Radiative transfer ; Quality (philosophy) ; Vanadium ; Resonance (particle physics) ; Optoelectronics ; Nanophotonics ; Optics ; Physics ; Nanotechnology ; Atomic physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Yangyang Du | Zhengyuan Jin | Ziyu Li | Tianying Sun | Haotian Meng | Xiaojuan Jiang | Yu Wang | Dengfeng Peng | Jianwei Li | Aiwu Wang | Hua Zou | Feng Rao | Feng Wang | Xian Chen
Source: Advanced Optical Materials (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

Tuning the 5<i>d</i> State of Pr<sup>3+</sup> in Oxyhalides for Efficient Deep Ultraviolet Upconversion Abstract Visible‐to‐ultraviolet (UV) upconversion provides a fascinating strategy to achieve deep UV emission through readily accessible visible light. However, the intensity of deep UV emission obtained through visible‐to‐UV upconversion progress is still far from satisfactory, severely constraining its practical applications. Herein, a novel class of praseodymium ion (Pr 3+ )‐doped rare‐earth oxyhalides (YOCl, YOBr, and LuOBr) to achieve efficient upconverted deep UV emission in the spectral range of 250–350 nm is developed. The upconverted UV emission intensity of LuOBr:Pr 3+ is determined to be 56.7 times stronger than that of the well‐established Lu 7 O 6 F 9 :Pr 3+ . When employed as a photon‐converter to activate photocatalytic water splitting reactions, upconverted deep UV emission enables H 2 generation under visible light ( λ &gt; 420 nm) excitation from a xenon lamp. The efficient deep UV upconversion stems from tuning 4 f 1 5 d 1 state of Pr 3+ by oxyhalide constituent which both facilitates the absorption of excitation photons in long‐lived intermediate 4 f 2 states and suppress the probability of nonradiative relaxation from 4 f 1 5 d 1 state. These findings not only provide new insights into a mechanistic understanding of the host effect on upconversion process but also make a breakthrough in developing efficient deep upconversion materials that will expand their further applications. Photon upconversion ; Materials science ; Ultraviolet ; Optoelectronics ; Visible spectrum ; Photochemistry ; Doping ; Chemistry Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Nuclear materials and radiation effects
Authors: Chanaprom Cholsuk | Aslı Çakan | Sujin Suwanna | Tobias Vogl
Source: Advanced Optical Materials (article, 2024-01-20)
Field: Materials Science — Materials Chemistry

Identifying Electronic Transitions of Defects in Hexagonal Boron Nitride for Quantum Memories Abstract A quantum memory is a crucial keystone for enabling large‐scale quantum networks. Applicable to the practical implementation, specific properties, i.e., long storage time, selective efficient coupling with other systems, and a high memory efficiency are desirable. Though many quantum memory systems are developed thus far, none of them can perfectly meet all requirements. This work herein proposes a quantum memory based on color centers in hexagonal boron nitride (hBN), where its performance is evaluated based on a simple theoretical model of suitable defects in a cavity. Employing density functional theory calculations, 257 triplet and 211 singlet spin electronic transitions are investigated. Among these defects, it is found that some defects inherit the Λ electronic structures desirable for a Raman‐type quantum memory and optical transitions can couple with other quantum systems. Further, the required quality factor and bandwidth are examined for each defect to achieve a 95% writing efficiency. Both parameters are influenced by the radiative transition rate in the defect state. In addition, inheriting triplet‐singlet spin multiplicity indicates the possibility of being a quantum sensing, in particular, optically detected magnetic resonance. This work therefore demonstrates the potential usage of hBN defects as a quantum memory in future quantum networks. Quantum network ; Materials science ; Quantum ; Quantum technology ; Quantum information science ; Singlet state ; Quantum sensor ; Quantum state ; Optoelectronics ; Quantum computer ; Open quantum system ; Physics ; Quantum mechanics ; Quantum entanglement ; Excited state Diamond and Carbon-based Materials Research ; Quantum optics and atomic interactions ; Quantum Information and Cryptography
Authors: Kamrun N. Keya | Zhaofan Li | Lan Xu | Wenjie Xia
Source: Macromolecular Materials and Engineering (article, 2024-12-27)
Field: Materials Science — Polymers and Plastics

Exploring Cross‐Link Density and Additive Effects on Mechanical and Morphological Behaviors of Cross‐Linked Polymers Abstract Cross‐linked thermoset polymeric materials are widely used in various engineering applications due to their excellent mechanical properties, thermal stability, and chemical resistance. Recent research highlights the role of cross‐link density and additives in influencing segmental dynamics and thermomechanical behavior of polymers. This study employs coarse‐grained molecular dynamics (CG‐MD) simulations to explore the thermomechanical and morphologic behaviors of cross‐linked polymers with molecular additives. Specifically, it is systematically investigated how cross‐link density ( c ) and different additive concentrations ( m ) affect key glass‐forming characteristics, along with the resulting changes in mechanical and morphologic properties of network materials as they approach their glass transition temperatures ( T g ). Relatively weaker interaction between the polymer network and additives can lead to additive aggregation, significantly affecting the morphology and T g as the m increases. Increasing c leads to an increase in both T g and fragility while increasing m decreases them. The simulation reveals that both c and m moderately influence the mechanical properties (i.e., shear and tensile modulus) of cross‐linked polymers with additives. This study provides valuable insights into how cross‐link density and additive concentrations influence glass‐forming and morphological behaviors, offering a molecular design strategy for developing advanced cross‐linked thermosets. Cross-link ; Materials science ; Polymer ; Link (geometry) ; Composite material ; Polymer science ; Computer science Polymer crystallization and properties ; Additive Manufacturing and 3D Printing Technologies ; Polymer Nanocomposites and Properties
Authors: Kaibiao Xi | Jianzhe Guo | Mupeng Zheng | Mankang Zhu | Yudong Hou
Source: Nano-Micro Letters (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

Defect Engineering with Rational Dopants Modulation for High-Temperature Energy Harvesting in Lead-Free Piezoceramics High temperature piezoelectric energy harvester (HT-PEH) is an important solution to replace chemical battery to achieve independent power supply of HT wireless sensors. However, simultaneously excellent performances, including high figure of merit (FOM), insulation resistivity (ρ) and depolarization temperature (T<sub>d</sub>) are indispensable but hard to achieve in lead-free piezoceramics, especially operating at 250 °C has not been reported before. Herein, well-balanced performances are achieved in BiFeO<sub>3</sub>-BaTiO<sub>3</sub> ceramics via innovative defect engineering with respect to delicate manganese doping. Due to the synergistic effect of enhancing electrostrictive coefficient by polarization configuration optimization, regulating iron ion oxidation state by high valence manganese ion and stabilizing domain orientation by defect dipole, comprehensive excellent electrical performances (T<sub>d</sub> = 340 °C, ρ<sub>250 °C</sub> > 10<sup>7</sup> Ω cm and FOM<sub>250 °C</sub> = 4905 × 10<sup>-15</sup> m<sup>2</sup> N<sup>-1</sup>) are realized at the solid solubility limit of manganese ions. The HT-PEHs assembled using the rationally designed piezoceramic can allow for fast charging of commercial electrolytic capacitor at 250 °C with high energy conversion efficiency (η = 11.43%). These characteristics demonstrate that defect engineering tailored BF-BT can satisfy high-end HT-PEHs requirements, paving a new way in developing self-powered wireless sensors working in HT environments. Materials science ; Electrostriction ; Manganese ; Piezoelectricity ; Optoelectronics ; Ceramic ; Ion ; Dopant ; Figure of merit ; Doping ; Energy harvesting ; Electrical engineering ; Engineering physics ; Composite material ; Power (physics) ; Chemistry ; Engineering ; Metallurgy ; Physics Ferroelectric and Piezoelectric Materials ; Innovative Energy Harvesting Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Ashish Rathore | Wajid Hasan | N M Ramesha | Kishor Pujar | Rajan Singh | Narinder Panotra | Satya Narayan Satapathy
Source: UTTAR PRADESH JOURNAL OF ZOOLOGY (article, 2024-03-15)
Field: Materials Science — Materials Chemistry

Nanotech for Crop Protection: Utilizing Nanoparticles for Targeted Pesticide Delivery The use of pesticides plays a vital role in agriculture for protecting crops from pests and diseases. However, conventional delivery methods have drawbacks including toxicity, lack of efficiency, and negative environmental impacts. Nanotechnology offers solutions through nano-enabled smart pesticide delivery systems. These utilize nanoparticles as carriers that can encapsulate, absorb, or bind pesticides. Nanoparticles like liposomes, polymer nanoparticles, dendrimers, nanoemulsions, and nanocapsules allow for targeted and controlled release directly onto crops and pests. This improves pesticide efficacy while reducing toxicity and leakage into soil and water systems. Additional functionalization of nanoparticles can also improve targeting, uptake, and controlled environmental release. Examples include using ligands for binding to plant surfaces and pH-responsive nanoparticles that release pesticides following uptake by pests. The use of nanotechnology allows minimal use of pesticides, reducing environmental contamination and exposure risks. Challenges remain such as higher costs,Scaling up fabrication, assessing ecological impacts, and lack of standardized regulations. Further research and development of nano-enabled pesticide delivery can pave the way for next-generation crop protection solutions. Crop protection ; Pesticide ; Crop ; Biotechnology ; Biology ; Toxicology ; Nanotechnology ; Chemistry ; Agronomy ; Materials science Nanoparticles: synthesis and applications
Authors: Harley Quinn | Gregory A. Robben | Zhaoyi Zheng | Alan L. Gardner | Jörg G. Werner | Keith A. Brown
Source: Materials Horizons (article, 2024-01-01)
Field: Chemistry — Electrochemistry

PANDA: a self-driving lab for studying electrodeposited polymer films We introduce the polymer analysis and discovery array (PANDA), an automated system for high-throughput electrodeposition and functional characterization of polymer films. The PANDA is a custom, modular, and low-cost system based on a CNC gantry that we have modified to include a syringe pump, potentiostat, and camera with a telecentric lens. This system can perform fluid handling, electrochemistry, and transmission optical measurements on samples in custom 96-well plates that feature transparent and conducting bottoms. We begin by validating this platform through a series of control fluid handling and electrochemistry experiments to quantify the repeatability, lack of cross-contamination, and accuracy of the system. As a proof-of-concept experimental campaign to study the functional properties of a model polymer film, we optimize the electrochromic switching of electrodeposited poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) films. In particular, we explore the monomer concentration, deposition time, and deposition voltage using an array of experiments selected by Latin hypercube sampling. Subsequently, we run an active learning campaign based upon Bayesian optimization to find the processing conditions that lead to the highest electrochromic switching of PEDOT:PSS. This self-driving lab integrates optical and electrochemical characterization to constitute a novel, automated approach for studying functional polymer films. Electrochromism ; Materials science ; Polymer ; Self driving ; Nanotechnology ; Electrochemistry ; Electrochromic devices ; Optoelectronics ; Composite material ; Electrode ; Automotive engineering ; Engineering ; Chemistry Electrochemical Analysis and Applications ; Electrowetting and Microfluidic Technologies ; Analytical Chemistry and Sensors
Authors: Aniket Chitre | Robert C. M. Querimit | Simon D. Rihm | Dogancan Karan | Benchuan Zhu | Ke Wang | Long Wang | Kedar Hippalgaonkar | Alexei A. Lapkin
Source: Scientific Data (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Accelerating Formulation Design via Machine Learning: Generating a High-throughput Shampoo Formulations Dataset Liquid formulations are ubiquitous yet have lengthy product development cycles owing to the complex physical interactions between ingredients making it difficult to tune formulations to customer-defined property targets. Interpolative ML models can accelerate liquid formulations design but are typically trained on limited sets of ingredients and without any structural information, which limits their out-of-training predictive capacity. To address this challenge, we selected eighteen formulation ingredients covering a diverse chemical space to prepare an open experimental dataset for training ML models for rinse-off formulations development. The resulting design space has an over 50-fold increase in dimensionality compared to our previous work. Here, we present a dataset of 812 formulations, including 294 stable samples, which cover the entire design space, with phase stability, turbidity, and high-fidelity rheology measurements generated on our semi-automated, ML-driven liquid formulations workflow. Our dataset has the unique attribute of sample-specific uncertainty measurements to train predictive surrogate models. Computer science ; Curse of dimensionality ; Workflow ; Stability (learning theory) ; Fidelity ; New product development ; Machine learning ; Chemical space ; Design of experiments ; Artificial intelligence ; Mathematics ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation