jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jana Volarić | Wiktor Szymański | Nadja A. Simeth | Ben L. Feringa
Source: Chemical Society Reviews (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Molecular photoswitches in aqueous environments Molecular photoswitches enable dynamic control of processes with high spatiotemporal precision, using light as external stimulus, and hence are ideal tools for different research areas spanning from chemical biology to smart materials. Photoswitches are typically organic molecules that feature extended aromatic systems to make them responsive to (visible) light. However, this renders them inherently lipophilic, while water-solubility is of crucial importance to apply photoswitchable organic molecules in biological systems, like in the rapidly emerging field of photopharmacology. Several strategies for solubilizing organic molecules in water are known, but there are not yet clear rules for applying them to photoswitchable molecules. Importantly, rendering photoswitches water-soluble has a serious impact on both their photophysical and biological properties, which must be taken into consideration when designing new systems. Altogether, these aspects pose considerable challenges for successfully applying molecular photoswitches in aqueous systems, and in particular in biologically relevant media. In this review, we focus on fully water-soluble photoswitches, such as those used in biological environments, in both <i>in vitro</i> and <i>in vivo</i> studies. We discuss the design principles and prospects for water-soluble photoswitches to inspire and enable their future applications. Aqueous solution ; Nanotechnology ; Chemistry ; Materials science ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Tina Škorjanc | Dinesh Shetty | Matjaž Valant
Source: ACS Sensors (review, 2021-04-07)
Field: Materials Science — Materials Chemistry

Covalent Organic Polymers and Frameworks for Fluorescence-Based Sensors Following the advancements and diversification in synthetic strategies for porous covalent materials in the literature, the materials science community started to investigate the performance of covalent organic polymers (COPs) and covalent organic frameworks (COFs) in applications that require large surface areas for interaction with other molecules, chemical stability, and insolubility. Sensorics is an area where COPs and COFs have demonstrated immense potential and achieved high levels of sensitivity and selectivity on account of their tunable structures. In this review, we focus on those covalent polymeric systems that use fluorescence spectroscopy as a method of detection. After briefly reviewing the physical basis of fluorescence-based sensors, we delve into various kinds of analytes that have been explored with COPs and COFs, namely, heavy metal ions, explosives, biological molecules, amines, pH, volatile organic compounds and solvents, iodine, enantiomers, gases, and anions. Throughout this work, we discuss the mechanisms involved in each sensing application and aim to quantify the potency of the discussed sensors by providing limits of detection and quenching constants when available. This review concludes with a summary of the surveyed literature and raises a few concerns that should be addressed in the future development of COP and COF fluorescence-based sensors. Covalent bond ; Polymer ; Fluorescence ; Nanotechnology ; Chemistry ; Covalent organic framework ; Fluorescence spectroscopy ; Molecule ; Combinatorial chemistry ; Materials science ; Organic chemistry Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Mikhail Y. Shalaginov | Sensong An | Yifei Zhang | Fan Yang | Peter Su | Vladimir Liberman | Jeffrey B. Chou | Christopher Roberts | Myungkoo Kang | Carlos Rı́os | Qingyang Du | Clayton Fowler | Anu Agarwal | Kathleen A. Richardson | Clara Rivero‐Baleine | Hualiang Zhang | Juejun Hu | Tian Gu
Source: Nature Communications (article, 2021-02-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reconfigurable all-dielectric metalens with diffraction-limited performance Active metasurfaces, whose optical properties can be modulated post-fabrication, have emerged as an intensively explored field in recent years. The efforts to date, however, still face major performance limitations in tuning range, optical quality, and efficiency, especially for non-mechanical actuation mechanisms. In this paper, we introduce an active metasurface platform combining phase tuning in the full 2π range and diffraction-limited performance using an all-dielectric, low-loss architecture based on optical phase change materials (O-PCMs). We present a generic design principle enabling binary switching of metasurfaces between arbitrary phase profiles and propose a new figure-of-merit (FOM) tailored for reconfigurable meta-optics. We implement the approach to realize a high-performance varifocal metalens operating at 5.2 μm wavelength. The reconfigurable metalens features a record large switching contrast ratio of 29.5 dB. We further validate aberration-free and multi-depth imaging using the metalens, which represents a key experimental demonstration of a non-mechanical tunable metalens with diffraction-limited performance. Diffraction ; Dielectric ; Materials science ; Nanotechnology ; Optoelectronics ; Computer science ; Optics ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Photonic Crystals and Applications
Authors: Long‐Qing Chen | Yuhong Zhao
Source: Progress in Materials Science (article, 2021-09-20)
Field: Materials Science — Materials Chemistry

From classical thermodynamics to phase-field method Mesoscale meteorology ; Field (mathematics) ; Phase (matter) ; Phase field models ; Statistical physics ; Ferromagnetism ; Materials science ; Perspective (graphical) ; Classical mechanics ; Thermodynamics ; Physics ; Computer science ; Condensed matter physics ; Mathematics ; Quantum mechanics ; Artificial intelligence Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Shape Memory Alloy Transformations
Authors: Srinivasa Kartik Nemani | Bowen Zhang | Brian C. Wyatt | Zachary D. Hood | Sukriti Manna | Rasoul Khaledialidusti | Weichen Hong | Michael Sternberg | Subramanian K. R. S. Sankaranarayanan | Babak Anasori
Source: ACS Nano (article, 2021-06-15)
Field: Materials Science — Materials Chemistry

High-Entropy 2D Carbide MXenes: TiVNbMoC <sub>3</sub> and TiVCrMoC <sub>3</sub> Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, are a fast-growing family of 2D materials. MXenes 2D flakes have <i>n</i> + 1 (<i>n</i> = 1-4) atomic layers of transition metals interleaved by carbon/nitrogen layers, but to-date remain limited in composition to one or two transition metals. In this study, by implementing four transition metals, we report the synthesis of multi-principal-element high-entropy M<sub>4</sub>C<sub>3</sub>T<i><sub><i>x</i></sub></i> MXenes. Specifically, we introduce two high-entropy MXenes, TiVNbMoC<sub>3</sub>T<i><sub><i>x</i></sub></i> and TiVCrMoC<sub>3</sub>T<i><sub><i>x</i></sub></i>, as well as their precursor TiVNbMoAlC<sub>3</sub> and TiVCrMoAlC<sub>3</sub> high-entropy MAX phases. We used a combination of real and reciprocal space characterization (X-ray diffraction, X-ray photoelectron spectroscopy, energy dispersive X-ray spectroscopy, and scanning transmission electron microscopy) to establish the structure, phase purity, and equimolar distribution of the four transition metals in high-entropy MAX and MXene phases. We use first-principles calculations to compute the formation energies and explore synthesizability of these high-entropy MAX phases. We also show that when three transition metals are used instead of four, under similar synthesis conditions to those of the four-transition-metal MAX phase, two different MAX phases can be formed (<i>i</i>.<i>e</i>., no pure single-phase forms). This finding indicates the importance of configurational entropy in stabilizing the desired single-phase high-entropy MAX over multiphases of MAX, which is essential for the synthesis of phase-pure high-entropy MXenes. The synthesis of high-entropy MXenes significantly expands the compositional variety of the MXene family to further tune their properties, including electronic, magnetic, electrochemical, catalytic, high temperature stability, and mechanical behavior. MXenes ; Materials science ; Carbide ; Transition metal ; X-ray photoelectron spectroscopy ; MAX phases ; Entropy (arrow of time) ; Phase transition ; Thermodynamics ; Chemistry ; Nanotechnology ; Physics ; Nuclear magnetic resonance MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Zhenpeng Yao | Benjamín Sánchez-Lengeling | N. Scott Bobbitt | Benjamin J. Bucior | Sai Govind Hari Kumar | Sean P. Collins | Thomas D. Burns | Tom K. Woo | Omar K. Farha | Randall Q. Snurr | Alán Aspuru‐Guzik
Source: Nature Machine Intelligence (article, 2021-01-11)
Field: Chemistry — Inorganic Chemistry

Inverse design of nanoporous crystalline reticular materials with deep generative models Autoencoder ; Nanoporous ; Computer science ; Nanotechnology ; Materials science ; Artificial intelligence ; Deep learning Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: Bhargav D. Mansuriya | Zeynep Altıntaş
Source: Nanomaterials (review, 2021-09-27)
Field: Materials Science — Materials Chemistry

Carbon Dots: Classification, Properties, Synthesis, Characterization, and Applications in Health Care—An Updated Review (2018–2021) Carbon dots (CDs) are usually smaller than 10 nm in size, and are meticulously formulated and recently introduced nanomaterials, among the other types of carbon-based nanomaterials. They have gained significant attention and an incredible interest in the field of nanotechnology and biomedical science, which is merely due to their considerable and exclusive attributes; including their enhanced electron transferability, photobleaching and photo-blinking effects, high photoluminescent quantum yield, fluorescence property, resistance to photo-decomposition, increased electrocatalytic activity, good aqueous solubility, excellent biocompatibility, long-term chemical stability, cost-effectiveness, negligible toxicity, and acquaintance of large effective surface area-to-volume ratio. CDs can be readily functionalized owing to the abundant functional groups on their surfaces, and they also exhibit remarkable sensing features such as specific, selective, and multiplex detectability. In addition, the physico-chemical characteristics of CDs can be easily tunable based on their intended usage or application. In this comprehensive review article, we mainly discuss the classification of CDs, their ideal properties, their general synthesis approaches, and primary characterization techniques. More importantly, we update the readers about the recent trends of CDs in health care applications (viz., their substantial and prominent role in the area of electrochemical and optical biosensing, bioimaging, drug/gene delivery, as well as in photodynamic/photothermal therapy). Nanotechnology ; Nanomaterials ; Characterization (materials science) ; Photobleaching ; Biocompatibility ; Materials science ; Photothermal therapy ; Fluorescence Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Zehra Edis | Junli Wang | Muhammad Waqas | Munazza Ijaz
Source: International Journal of Nanomedicine (review, 2021-02-01)
Field: Materials Science — Biomaterials

Nanocarriers-Mediated Drug Delivery Systems for Anticancer Agents: An Overview and Perspectives Nanotechnology has been actively integrated as drug carriers over the last few years to treat various cancers. The main hurdle in the clinical management of cancer is the development of multidrug resistance against chemotherapeutic agents. To overcome the limitations of chemotherapy, the researchers have been developing technological advances for significant progress in the oncotherapy by enabling the delivery of chemotherapeutic agents at increased drug content levels to the targeted spots. Several nano-drug delivery systems designed for tumor-targeting are evaluated in preclinical and clinical trials and showed promising outcomes in cancerous tumors' clinical management. This review describes nanocarrier's importance in managing different types of cancers and emphasizing nanocarriers for drug delivery and cancer nanotherapeutics. It also highlights the recent advances in nanocarriers-based delivery systems, including polymeric nanocarriers, micelles, nanotubes, dendrimers, magnetic nanoparticles, solid lipid nanoparticles, and quantum dots (QDs). The nanocarrier-based composites are discussed in terms of their structure, characteristics, and therapeutic applications in oncology. To conclude, the challenges and future exploration opportunities of nanocarriers in chemotherapeutics are also presented. Nanocarriers ; Drug delivery ; Nanotechnology ; Nanomedicine ; Drug ; Targeted drug delivery ; Medicine ; Drug carrier ; Pharmacology ; Materials science ; Nanoparticle Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Nanoplatforms for cancer theranostics
Authors: Zhenze Yang | Chi‐Hua Yu | Markus J. Buehler
Source: Science Advances (article, 2021-04-09)
Field: Materials Science — Materials Chemistry

Deep learning model to predict complex stress and strain fields in hierarchical composites Materials-by-design is a paradigm to develop previously unknown high-performance materials. However, finding materials with superior properties is often computationally or experimentally intractable because of the astronomical number of combinations in design space. Here we report an AI-based approach, implemented in a game theory-based conditional generative adversarial neural network (cGAN), to bridge the gap between a material's microstructure-the design space-and physical performance. Our end-to-end deep learning model predicts physical fields like stress or strain directly from the material microstructure geometry, and reaches an astonishing accuracy not only for predicted field data but also for derivative material property predictions. Furthermore, the proposed approach offers extensibility by predicting complex materials behavior regardless of component shapes, boundary conditions, and geometrical hierarchy, providing perspectives of performing physical modeling and simulations. The method vastly improves the efficiency of evaluating physical properties of hierarchical materials directly from the geometry of its structural makeup. Composite material ; Stress–strain curve ; Materials science ; Stress (linguistics) ; Strain (injury) ; Stress field ; Computer science ; Artificial intelligence ; Finite element method ; Structural engineering ; Deformation (meteorology) ; Engineering ; Biology Machine Learning in Materials Science ; Composite Material Mechanics ; Calcium Carbonate Crystallization and Inhibition
Authors: Korin E. Wheeler | Andrew J. Chetwynd | Kira M. Fahy | Brian S. Hong | Jose A. Tochihuitl | Lilah A. Foster | Iseult Lynch
Source: Nature Nanotechnology (review, 2021-06-01)
Field: Materials Science — Biomaterials

Environmental dimensions of the protein corona Biomolecule ; Nanotechnology ; Corona (planetary geology) ; Nanomaterials ; Chemistry ; Materials science ; Biology ; Astrobiology Nanoparticle-Based Drug Delivery ; Minerals Flotation and Separation Techniques ; Iron oxide chemistry and applications
Authors: Dongxu Li | Xiaojun Zeng | Zhipeng Li | Zong‐Yang Shen | Hua Hao | Wenqin Luo | Xingcai Wang | Fusheng Song | Zhumei Wang | Yueming Li
Source: Journal of Advanced Ceramics (article, 2021-07-18)
Field: Materials Science — Materials Chemistry

Progress and perspectives in dielectric energy storage ceramics Abstract Dielectric ceramic capacitors, with the advantages of high power density, fast charge-discharge capability, excellent fatigue endurance, and good high temperature stability, have been acknowledged to be promising candidates for solid-state pulse power systems. This review investigates the energy storage performances of linear dielectric, relaxor ferroelectric, and antiferroelectric from the viewpoint of chemical modification, macro/microstructural design, and electrical property optimization. Research progress of ceramic bulks and films for Pb-based and/or Pb-free systems is summarized. Finally, we propose the perspectives on the development of energy storage ceramics for pulse power capacitors in the future. Materials science ; Dielectric ; Capacitor ; Ceramic ; Energy storage ; Ceramic capacitor ; Antiferroelectricity ; Engineering physics ; Power density ; Ferroelectricity ; Pulsed power ; Ferroelectric ceramics ; Power (physics) ; Optoelectronics ; Composite material ; Electrical engineering ; Voltage ; Engineering ; Thermodynamics Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Microwave Dielectric Ceramics Synthesis
Authors: Małgorzata Kus‐Liśkiewicz | Patrick Fickers | Imen Ben Tahar
Source: International Journal of Molecular Sciences (review, 2021-10-11)
Field: Materials Science — Materials Chemistry

Biocompatibility and Cytotoxicity of Gold Nanoparticles: Recent Advances in Methodologies and Regulations Recent advances in the synthesis of metal nanoparticles (MeNPs), and more specifically gold nanoparticles (AuNPs), have led to tremendous expansion of their potential applications in different fields, ranging from healthcare research to microelectronics and food packaging. The properties of functionalised MeNPs can be fine-tuned depending on their final application, and subsequently, these properties can strongly modulate their biological effects. In this review, we will firstly focus on the impact of MeNP characteristics (particularly of gold nanoparticles, AuNPs) such as shape, size, and aggregation on their biological activities. Moreover, we will detail different in vitro and in vivo assays to be performed when cytotoxicity and biocompatibility must be assessed. Due to the complex nature of nanomaterials, conflicting studies have led to different views on their safety, and it is clear that the definition of a standard biosafety label for AuNPs is difficult. In fact, AuNPs' biocompatibility is strongly affected by the nanoparticles' intrinsic characteristics, biological target, and methodology employed to evaluate their toxicity. In the last part of this review, the current legislation and requirements established by regulatory authorities, defining the main guidelines and standards to characterise new nanomaterials, will also be discussed, as this aspect has not been reviewed recently. It is clear that the lack of well-established safety regulations based on reliable, robust, and universal methodologies has hampered the development of MeNP applications in the healthcare field. Henceforth, the international community must make an effort to adopt specific and standard protocols for characterisation of these products. Nanotechnology ; Biocompatibility ; Biosafety ; Biochemical engineering ; Colloidal gold ; Human health ; Computer science ; Risk analysis (engineering) ; Nanoparticle ; Materials science ; Biotechnology ; Engineering ; Business ; Medicine ; Biology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Healthcare and Environmental Waste Management
Authors: Anha Bhat | Shoaib Anwer | Kiesar Sideeq Bhat | M. Infas H. Mohideen | Kin Liao | Ahsanulhaq Qurashi
Source: npj 2D Materials and Applications (article, 2021-06-11)
Field: Materials Science — Materials Chemistry

Prospects challenges and stability of 2D MXenes for clean energy conversion and storage applications Abstract Two-dimensional materials have gained immense attention for technological applications owing to their characteristic properties. MXene is one of the fast-growing family of 2D materials that exhibits remarkable physiochemical properties that cater numerous applications in the field of energy and storage. This review comprises the significant advancement in the field of 2D MXene and discusses the evolution of the design, synthetic strategies, and stability. In addition to illuminating the state-of-the-art applications, we discuss the challenges and limitations that preclude the scientific fraternity from realizing functional MXene with controlled structures and properties for renewable clean energy conversion and storage applications. MXenes ; Energy storage ; Renewable energy ; Energy transformation ; Nanotechnology ; Field (mathematics) ; Computer science ; Stability (learning theory) ; Biochemical engineering ; Process engineering ; Materials science ; Engineering ; Electrical engineering ; Physics MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Suqian Ma | Sijia Du | Guocui Pan | Shuting Dai | Bin Xu | Wenjing Tian
Source: Aggregate (article, 2021-06-24)
Field: Materials Science — Materials Chemistry

Organic molecular aggregates: From aggregation structure to emission property Abstract Organic molecular aggregates have attracted widespread attention over the past decade owing to their unique optoelectronic properties in the aggregate state, which mainly involves the effects of aggregation structure as well as molecular packing mode. Although many examples of H‐ and J‐aggregates defined by molecular exciton model have been found, there are also other types of unconventional aggregates, especially for aggregation‐induced emission (AIE) system. In this review, the recent progress of some examples of basic and novel aggregate forms, as well as coassembled forms, presenting distinctive optical features, such as optical waveguide and polarization emission, polymorph‐dependent emission and stimuli‐responsive luminescence are presented. The systematic insight into the relationship between the aggregation structure and emission property is discussed. Guidelines are therefore anticipated and will direct the future preprogramming molecular design so as to fine‐tune the emission feature through a specific aggregation model for developing organic molecular aggregates with desirable optoelectronic properties. Aggregation-induced emission ; Aggregate (composite) ; Luminescence ; J-aggregate ; Exciton ; Nanotechnology ; Materials science ; Chemical physics ; Chemistry ; Optoelectronics ; Molecule ; Optics ; Physics ; Fluorescence ; Organic chemistry Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic Light-Emitting Diodes Research