jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhonglin Cao | Rishikesh Magar | Yuyang Wang | Amir Barati Farimani
Source: Journal of the American Chemical Society (article, 2023-01-27)
Field: Chemistry — Inorganic Chemistry

MOFormer: Self-Supervised Transformer Model for Metal–Organic Framework Property Prediction Metal-organic frameworks (MOFs) are materials with a high degree of porosity that can be used for many applications. However, the chemical space of MOFs is enormous due to the large variety of possible combinations of building blocks and topology. Discovering the optimal MOFs for specific applications requires an efficient and accurate search over countless potential candidates. Previous high-throughput screening methods using computational simulations like DFT can be time-consuming. Such methods also require the 3D atomic structures of MOFs, which adds one extra step when evaluating hypothetical MOFs. In this work, we propose a structure-agnostic deep learning method based on the Transformer model, named as MOFormer, for property predictions of MOFs. MOFormer takes a text string representation of MOF (MOFid) as input, thus circumventing the need of obtaining the 3D structure of a hypothetical MOF and accelerating the screening process. By comparing to other descriptors such as Stoichiometric-120 and revised autocorrelations, we demonstrate that MOFormer can achieve state-of-the-art structure-agnostic prediction accuracy on all benchmarks. Furthermore, we introduce a self-supervised learning framework that pretrains the MOFormer via maximizing the cross-correlation between its structure-agnostic representations and structure-based representations of the crystal graph convolutional neural network (CGCNN) on >400k publicly available MOF data. Benchmarks show that pretraining improves the prediction accuracy of both models on various downstream prediction tasks. Furthermore, we revealed that MOFormer can be more data-efficient on quantum-chemical property prediction than structure-based CGCNN when training data is limited. Overall, MOFormer provides a novel perspective on efficient MOF property prediction using deep learning. Chemistry ; Property (philosophy) ; Metal-organic framework ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Zeren Zhang | Liujun Xu | Teng Qu | Min Lei | Zhi‐Kang Lin | Xiaoping Ouyang | Jian‐Hua Jiang | Jiping Huang
Source: Nature Reviews Physics (review, 2023-03-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diffusion metamaterials Metamaterial ; Diffusion ; Transformation optics ; Physics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Acoustic Wave Phenomena Research ; Thermal Radiation and Cooling Technologies
Authors: Zihao Chen | Pinggen Cai | Qiye Wen | Hao Chen | Yongjian Tang | Zao Yi | Kaihua Wei | Gongfa Li | Bin Tang | Yougen Yi
Source: Electronics (article, 2023-06-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene Multi-Frequency Broadband and Ultra-Broadband Terahertz Absorber Based on Surface Plasmon Resonance When surface plasmon resonance (SPR) occurs, the incident light is absorbed by the surface of the SPR structure, thus minimizing the intensity of the reflected light. Therefore, the SPR method is adopted in this paper to achieve perfect absorption of the absorbent. In this paper, we first propose a multi-frequency broadband absorber structure based on graphene SPR, which uses the continuous resonance of patterned graphene surface plasmon in the frequency spectrum to form a multi-frequency broadband absorption. In this simulation, a sandwich-stack structure was adopted, whereby the patterned graphene is situated on top of the SiO2 layer and the metal layer. The broad-band absorption bands of the absorber were obtained as 4.14–4.38 THz, 5.78–6.36 THz, and 7.87–8.66 THz through the analog simulation of finite-difference time-domain method (FDTD) solutions. Then, based on the multi-layer resonant unit structure, through the superposition and combination of absorbing units responding to different frequency bands, the perfect absorption of ultra-wideband is achieved. The data results illustrate that the total absorption bandwidth of the absorber is 2.26 THz, and the relative absorption bandwidth Bw is equal to 28.93%. The electric field in X-Y direction of the absorber in the perfect absorption band is analyzed, respectively, and the dynamic tunability of the absorber is studied. Finally, we studied whether the absorbing structure still has efficient absorption characteristics for the two polarization modes when the incident angle is changed from 0° to 70°. The structure model proposed has potential value for application in terahertz photoelectric detection, filtering, and electromagnetic shielding. Materials science ; Terahertz radiation ; Surface plasmon resonance ; Optics ; Optoelectronics ; Graphene ; Absorption (acoustics) ; Broadband ; Finite-difference time-domain method ; Surface plasmon ; Surface plasmon polariton ; Bandwidth (computing) ; Plasmon ; Telecommunications ; Physics ; Nanotechnology ; Computer science Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies
Authors: Zhongyu Liu | Lianshun Luo | Rongchao Jin
Source: Advanced Materials (review, 2023-11-03)
Field: Materials Science — Materials Chemistry

Visible to NIR‐II Photoluminescence of Atomically Precise Gold Nanoclusters Atomically precise gold nanoclusters (NCs) have emerged as a new class of precision materials and attracted wide interest in recent years. One of the unique properties of such nanoclusters pertains to their photoluminescence (PL), for it can widely span visible to near-infrared-I and -II wavelengths (NIR-I/II), and even beyond 1700 nm by manipulating the size, structure, and composition. The current research efforts focus on the structure-PL correlation and the development of strategies for raising the PL quantum yields, which is nontrivial when moving from the visible to the near-infrared wavelengths, especially in the NIR-II regions. This review summarizes the recent progress in the field, including i) the types of PL observed in gold NCs such as fluorescence, phosphorescence, and thermally activated delayed fluorescence, as well as dual emission; ii) some effective strategies that are devised to improve the PL quantum yield (QY) of gold NCs, such as heterometal doping, surface rigidification, and core phonon engineering, with double-digit QYs for the NIR PL on the horizons; and iii) the applications of luminescent gold NCs in bioimaging, photosensitization, and optoelectronics. Finally, the remaining challenges and opportunities for future research are highlighted. Nanoclusters ; Photoluminescence ; Materials science ; Nanotechnology ; Optoelectronics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Tao Wang | Runtong Pan | Murillo L. Martins | Jinlei Cui | Zhennan Huang | Bishnu P. Thapaliya | Chi‐Linh Do‐Thanh | Musen Zhou | Juntian Fan | Zhenzhen Yang | Miaofang Chi | Takeshi Kobayashi | Jianzhong Wu | Eugene Mamontov | Sheng Dai
Source: Nature Communications (article, 2023-08-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Machine-learning-assisted material discovery of oxygen-rich highly porous carbon active materials for aqueous supercapacitors Porous carbons are the active materials of choice for supercapacitor applications because of their power capability, long-term cycle stability, and wide operating temperatures. However, the development of carbon active materials with improved physicochemical and electrochemical properties is generally carried out via time-consuming and cost-ineffective experimental processes. In this regard, machine-learning technology provides a data-driven approach to examine previously reported research works to find the critical features for developing ideal carbon materials for supercapacitors. Here, we report the design of a machine-learning-derived activation strategy that uses sodium amide and cross-linked polymer precursors to synthesize highly porous carbons (i.e., with specific surface areas > 4000 m<sup>2</sup>/g). Tuning the pore size and oxygen content of the carbonaceous materials, we report a highly porous carbon-base electrode with 0.7 mg/cm<sup>2</sup> of electrode mass loading that exhibits a high specific capacitance of 610 F/g in 1 M H<sub>2</sub>SO<sub>4</sub>. This result approaches the specific capacitance of a porous carbon electrode predicted by the machine learning approach. We also investigate the charge storage mechanism and electrolyte transport properties via step potential electrochemical spectroscopy and quasielastic neutron scattering measurements. Supercapacitor ; Materials science ; Capacitance ; Carbon fibers ; Electrolyte ; Electrochemistry ; Chemical engineering ; Porosity ; Nanotechnology ; Electrode ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Fuel Cells and Related Materials
Authors: Kaiyan Xiang | Haoguang Wu | Yu Liu | Sheng Wang | Xueling Li | Bowei Yang | Yunming Zhang | Long Ma | Guangming Lu | Liangcan He | Qianqian Ni | Long Jiang Zhang
Source: Theranostics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

MOF-derived bimetallic nanozyme to catalyze ROS scavenging for protection of myocardial injury <b>Rationale:</b> Myocardial injury triggers intense oxidative stress, inflammatory response, and cytokine release, which are essential for myocardial repair and remodeling. Excess reactive oxygen species (ROS) scavenging and inflammation elimination have long been considered to reverse myocardial injuries. However, the efficacy of traditional treatments (antioxidant, anti-inflammatory drugs and natural enzymes) is still poor due to their intrinsic defects such as unfavorable pharmacokinetics and bioavailability, low biological stability, and potential side effects. Nanozyme represents a candidate to effectively modulate redox homeostasis for the treatment of ROS related inflammation diseases. <b>Methods:</b> We develop an integrated bimetallic nanozyme derived from metal-organic framework (MOF) to eliminate ROS and alleviate inflammation. The bimetallic nanozyme (Cu-TCPP-Mn) is synthesized by embedding manganese and copper into the porphyrin followed by sonication, which could mimic the cascade activities of superoxide dismutase (SOD) and catalase (CAT) to transform oxygen radicals to hydrogen peroxide, followed by the catalysis of hydrogen peroxide into oxygen and water. Enzyme kinetic analysis and oxygen-production velocities analysis were performed to evaluate the enzymatic activities of Cu-TCPP-Mn. We also established myocardial infarction (MI) and myocardial ischemia-reperfusion (I/R) injury animal models to verify the ROS scavenging and anti-inflammation effect of Cu-TCPP-Mn. <b>Results:</b> As demonstrated by kinetic analysis and oxygen-production velocities analysis, Cu-TCPP-Mn nanozyme possesses good performance in both SOD- and CAT-like activities to achieve synergistic ROS scavenging effect and provide protection for myocardial injury. In both MI and I/R injury animal models, this bimetallic nanozyme represents a promising and reliable technology to protect the heart tissue from oxidative stress and inflammation-induced injury, and enables the myocardial function to recover from otherwise severe damage. <b>Conclusions:</b> This research provides a facile and applicable method to develop a bimetallic MOF nanozyme, which represents a promising alternative to the treatment of myocardial injuries. Reactive oxygen species ; Chemistry ; Hydrogen peroxide ; Superoxide dismutase ; Oxidative stress ; Catalase ; Pharmacology ; Antioxidant ; Inflammation ; Bimetallic strip ; Biochemistry ; Catalysis ; Medicine ; Immunology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Anila Hoskere Ashoka | Ilya O. Aparin | Andreas Reisch | Andrey S. Klymchenko
Source: Chemical Society Reviews (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Brightness of fluorescent organic nanomaterials Brightness is a fundamental property of fluorescent nanomaterials reflecting their capacity to absorb and emit light. In sensing materials, brightness is crucial for high-sensitivity (bio)molecular detection, while in optical bioimaging it ensures high spatial and temporal resolution. Fluorescent organic nanoparticles (NPs) are particularly attractive because of their superior brightness compared to organic dyes. With the ever-growing diversity of organic nanomaterials, it is important to establish universal principles for measuring and estimating their brightness. This tutorial review provides definitions of brightness and describes the major approaches to its analysis based on ensemble and single-particle techniques. We present the current chemical approaches to fight Aggregation-Caused Quenching (ACQ) of fluorophores, which is a major challenge in the design of bright organic nanomaterials. The main classes of fluorescent organic NPs are described, including conjugated polymer NPs, aggregation-induced emission NPs, and NPs based on neutral and ionic dyes. Their brightness and other properties are systematically compared. Some brightest examples of bulk solid-state emissive organic materials are also mentioned. Finally, we analyse the importance of brightness and other particle properties in biological applications, such as bioimaging and biosensing. This tutorial will provide guidelines for chemists on the design of fluorescent organic NPs with improved performance and help them to estimate and compare the brightness of new nanomaterials with literature reports. Moreover, it will help biologists to select appropriate materials for sensing and imaging applications. Nanomaterials ; Fluorescence ; Brightness ; Nanotechnology ; Chemistry ; Materials science ; Physics ; Optics Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials
Authors: Lu Yang | Shuming Dong | Shili Gai | Dan Yang | He Ding | Lili Feng | Guixin Yang | Ziaur Rehman | Piaoping Yang
Source: Nano-Micro Letters (review, 2023-11-21)
Field: Materials Science — Materials Chemistry

Deep Insight of Design, Mechanism, and Cancer Theranostic Strategy of Nanozymes Since the discovery of enzyme-like activity of Fe<sub>3</sub>O<sub>4</sub> nanoparticles in 2007, nanozymes are becoming the promising substitutes for natural enzymes due to their advantages of high catalytic activity, low cost, mild reaction conditions, good stability, and suitable for large-scale production. Recently, with the cross fusion of nanomedicine and nanocatalysis, nanozyme-based theranostic strategies attract great attention, since the enzymatic reactions can be triggered in the tumor microenvironment to achieve good curative effect with substrate specificity and low side effects. Thus, various nanozymes have been developed and used for tumor therapy. In this review, more than 270 research articles are discussed systematically to present progress in the past five years. First, the discovery and development of nanozymes are summarized. Second, classification and catalytic mechanism of nanozymes are discussed. Third, activity prediction and rational design of nanozymes are focused by highlighting the methods of density functional theory, machine learning, biomimetic and chemical design. Then, synergistic theranostic strategy of nanozymes are introduced. Finally, current challenges and future prospects of nanozymes used for tumor theranostic are outlined, including selectivity, biosafety, repeatability and stability, in-depth catalytic mechanism, predicting and evaluating activities. Mechanism (biology) ; Nanotechnology ; Systems engineering ; Engineering ; Materials science ; Philosophy ; Epistemology Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: J. C. Ince | Mazhar Hussain Peerzada | Lalson D. Mathews | Avinash R. Pai | Ahmed Al‐Qatatsheh | Sara Abbasi | Yuan Yin | Nishar Hameed | Alan R. Duffy | Kin-tak Lau | Nisa V. Salim
Source: Advanced Composites and Hybrid Materials (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Overview of emerging hybrid and composite materials for space applications Abstract Space exploration is one of humanity’s most challenging and costly activities. Nevertheless, we continuously strive to venture further and more frequently into space. It is vital to make every effort to minimise and mitigate the risks to astronaut safety, expand the long-term operation of technologies in space and improve the overall feasibility of space exploration—this calls for an assessment of recent advances in materials with applications in space. This review focuses on state-of-the-art materials that address challenges, threats and risks experienced during space exploration. Said challenges considered in this review include the danger of micro-meteorites, fire in space, space dust, temperature extremes, electromagnetic interference (EMI) and the cost associated with space travel. The materials discussed include self-healing polymers, fire and thermally resistant materials, materials for thermal management, self-cleaning materials, EMI shielding materials and multifunctional carbon fibre composites. Through this catalogue, we seek to inform and suggest the future direction of advancing space exploration by selecting innovative materials. Graphical Abstract Next-generation materials with multifunctionality, durability and light weight and able to withstand the extreme conditions for advanced space applications Space (punctuation) ; Space exploration ; Space suit ; Space environment ; Durability ; Systems engineering ; Space radiation ; Construction engineering ; Architectural engineering ; Computer science ; Aerospace engineering ; Mechanical engineering ; Risk analysis (engineering) ; Engineering ; Business ; Physics Silicone and Siloxane Chemistry ; Fiber-reinforced polymer composites ; Graphene research and applications
Authors: Alec Wang | Madeline Walden | Romy Ettlinger | Fabian Kießling | Jeremiah J. Gassensmith | Twan Lammers | Stefan Wuttke | Quim Peña
Source: Advanced Functional Materials (article, 2023-11-21)
Field: Chemistry — Inorganic Chemistry

Biomedical Metal–Organic Framework Materials: Perspectives and Challenges Metal-organic framework (MOF) materials are gaining significant interest in biomedical research, owing to their high porosity, crystallinity, and structural and compositional diversity. Their versatile hybrid organic/inorganic chemistry endows MOFs with the capacity to retain organic (drug) molecules, metals, and gases, to effectively channel electrons and photons, to survive harsh physiological conditions such as low pH, and even to protect sensitive biomolecules. Extensive preclinical research has been carried out with MOFs to treat several pathologies and, recently, their integration with other biomedical materials such as stents and implants has demonstrated promising performance in regenerative medicine. However, there remains a significant gap between MOF preclinical research and translation into clinically and societally relevant medicinal products. Here, we outline the intrinsic features of MOFs and discuss how these are suited to specific biomedical applications like detoxification, drug and gas delivery, or as (combination) therapy platforms. We furthermore describe relevant examples of how MOFs have been engineered and evaluated in different medical indications, including cancer, microbial, and inflammatory diseases. Finally, we critically examine the challenges facing their translation into the clinic, with the goal of establishing promising research directions and more realistic approaches that can bridge the translational gap of MOFs and MOF-containing (nano)materials. Nanotechnology ; Metal-organic framework ; Materials science ; Biomolecule ; Crystallinity ; Drug delivery ; Biochemical engineering ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Cosimo Ligorio | Álvaro Mata
Source: Nature Reviews Bioengineering (review, 2023-04-25)
Field: Materials Science — Biomaterials

Synthetic extracellular matrices with function-encoding peptides Epitope ; Extracellular matrix ; Function (biology) ; Cell biology ; Extracellular ; Peptide ; Chemistry ; Computational biology ; Biology ; Biochemistry ; Antigen ; Immunology Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Silk-based biomaterials and applications
Authors: Thibaut Van Acker | Sarah Theiner | Eduardo Bolea‐Fernandez | Frank Vanhaecke | Gunda Koellensperger
Source: Nature Reviews Methods Primers (article, 2023-07-06)
Field: Chemistry — Analytical Chemistry

Inductively coupled plasma mass spectrometry Mass spectrometry ; Inductively coupled plasma mass spectrometry ; Elemental analysis ; Chemistry ; Thermal ionization mass spectrometry ; Analytical Chemistry (journal) ; Inductively coupled plasma ; Ionization ; Plasma ; Ion ; Chromatography ; Inorganic chemistry ; Physics Analytical chemistry methods development ; Mercury impact and mitigation studies ; Mass Spectrometry Techniques and Applications
Authors: Dongjie� Liu | Guogang Li | Peipei Dang | Qianqian Zhang | Yi Wei | Lei Qiu | Hongzhou Lian | Mengmeng Shang | Jun Lin
Source: Light Science & Applications (article, 2023-10-07)
Field: Materials Science — Materials Chemistry

Valence conversion and site reconstruction in near-infrared-emitting chromium-activated garnet for simultaneous enhancement of quantum efficiency and thermal stability Achievement of high photoluminescence quantum efficiency and thermal stability is challenging for near-infrared (NIR)-emitting phosphors. Here, we designed a "kill two birds with one stone" strategy to simultaneously improve quantum efficiency and thermal stability of the NIR-emitting Ca<sub>3</sub>Y<sub>2-2x</sub>(ZnZr)<sub>x</sub>Ge<sub>3</sub>O<sub>12</sub>:Cr garnet system by chemical unit cosubstitution, and revealed universal structure-property relationship and the luminescence optimization mechanism. The cosubstitution of [Zn<sup>2+</sup>-Zr<sup>4+</sup>] for [Y<sup>3+</sup>-Y<sup>3+</sup>] played a critical role as reductant to promote the valence transformation from Cr<sup>4+</sup> to Cr<sup>3+</sup>, resulting from the reconstruction of octahedral sites for Cr<sup>3+</sup>. The introduction of [Zn<sup>2+</sup>-Zr<sup>4+</sup>] unit also contributed to a rigid crystal structure. These two aspects together realized the high internal quantum efficiency of 96% and excellent thermal stability of 89%@423 K. Moreover, information encryption with "burning after reading" was achieved based on different chemical resistance of the phosphors to acid. The developed NIR-emitting phosphor-converted light-emitting diode demonstrated promising applications in bio-tissue imaging and night vision. This work provides a new perspective for developing high-performance NIR-emitting phosphor materials. Phosphor ; Quantum efficiency ; Photoluminescence ; Thermal stability ; Valence (chemistry) ; Materials science ; Quantum yield ; Optoelectronics ; Light-emitting diode ; Luminescence ; Electroluminescence ; Octahedron ; Infrared ; Diode ; Nanotechnology ; Crystal structure ; Optics ; Chemistry ; Physics ; Crystallography Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications