jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shunichiro Ito | Masayuki Gon | Kazuo Tanaka | Yoshiki Chujo
Source: National Science Review (article, 2021-03-25)
Field: Materials Science — Materials Chemistry

Molecular design and application of luminescent materials composed of group 13 elements with an aggregation-induced emission property Complexation of π-conjugated ligands by metal or semimetal ions leads to the enhancement of the planarity and rigidity of π-conjugated systems. Boron, especially, has played a central role in the design of luminescent main-group complexes. However, these complexes still suffer the disadvantage of aggregation-caused quenching as well as typical organic fluorophores. It has recently been reported that some types of boron complexes exhibit the aggregation-induced emission (AIE) property. Moreover, AIE behavior from complexes and organometallic compounds composed of the other group 13 elements, such as aluminum and gallium, has emerged in this decade. These observations greatly encourage us to develop advanced functional materials based on the group 13 elements. Indeed, recent research has demonstrated that these classes of materials are potentially versatile scaffolds for constructing chromic luminophores, efficiently emissive π-conjugated polymers and so on. This review mainly describes AIE-active group 13 complexes with four-coordinate structures and their application as photo-functional materials. Proposed mechanisms of the origins of AIE behavior are briefly discussed. Planarity testing ; Conjugated system ; Main group element ; Luminescence ; Materials science ; Boron ; Group (periodic table) ; Nanotechnology ; Polymer ; Photochemistry ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Crystallography ; Transition metal ; Optoelectronics ; Catalysis Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organoboron and organosilicon chemistry
Authors: Hongxu Liu | Theeraphop Prachyathipsakul | Thameez M. Koyasseril-Yehiya | Stephanie P. Le | S. Thayumanavan
Source: Materials Horizons (review, 2021-09-09)
Field: Materials Science — Polymers and Plastics

Molecular bases for temperature sensitivity in supramolecular assemblies and their applications as thermoresponsive soft materials Thermoresponsive supramolecular assemblies have been extensively explored in diverse formats, from injectable hydrogels to nanoscale carriers, for a variety of applications including drug delivery, tissue engineering and thermo-controlled catalysis. Understanding the molecular bases behind thermal sensitivity of materials is fundamentally important for the rational design of assemblies with optimal combination of properties and predictable tunability for specific applications. In this review, we summarize the recent advances in this area with a specific focus on the parameters and factors that influence thermoresponsive properties of soft materials. We summarize and analyze the effects of structures and architectures of molecules, hydrophilic and lipophilic balance, concentration, components and external additives upon the thermoresponsiveness of the corresponding molecular assemblies. Supramolecular chemistry ; Materials science ; Nanotechnology ; Soft materials ; Variety (cybernetics) ; Molecule ; Computer science ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Supramolecular Self-Assembly in Materials ; Synthesis and properties of polymers
Authors: Yun‐Lei Peng | Ting Wang | Chaonan Jin | Chenghua Deng | Yanming Zhao | Wansheng Liu | Katherine A. Forrest | Rajamani Krishna | Yao Chen | Tony Pham | Brian Space | Peng Cheng | Michael J. Zaworotko | Zhenjie Zhang
Source: Nature Communications (article, 2021-10-01)
Field: Chemistry — Inorganic Chemistry

Efficient propyne/propadiene separation by microporous crystalline physiadsorbents Selective separation of propyne/propadiene mixture to obtain pure propadiene (allene), an essential feedstock for organic synthesis, remains an unsolved challenge in the petrochemical industry, thanks mainly to their similar physicochemical properties. We herein introduce a convenient and energy-efficient physisorptive approach to achieve propyne/propadiene separation using microporous metal-organic frameworks (MOFs). Specifically, HKUST-1, one of the most widely studied high surface area MOFs that is available commercially, is found to exhibit benchmark performance (propadiene production up to 69.6 cm<sup>3</sup>/g, purity > 99.5%) as verified by dynamic breakthrough experiments. Experimental and modeling studies provide insight into the performance of HKUST-1 and indicate that it can be attributed to a synergy between thermodynamics and kinetics that arises from abundant open metal sites and cage-based molecular traps in HKUST-1. Propyne ; Microporous material ; Allene ; Petrochemical ; Materials science ; Metal-organic framework ; Raw material ; Kinetics ; Chemical engineering ; Chemistry ; Catalysis ; Organic chemistry ; Physics ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Noemi Gallucci | Giuseppe Vitiello | Rocco Di Girolamo | Paola Imbimbo | Daria Maria Monti | Oreste Tarallo | Alessandro Vergara | Irene Russo Krauss | Luigi Paduano
Source: Nanomaterials (article, 2021-02-20)
Field: Materials Science — Materials Chemistry

Towards the Development of Antioxidant Cerium Oxide Nanoparticles for Biomedical Applications: Controlling the Properties by Tuning Synthesis Conditions In this work CeO<sub>2</sub> nanoparticles (CeO<sub>2</sub>-NPs) were synthesized through the thermal decomposition of Ce(NO<sub>3</sub>)<sub>3</sub>·6H<sub>2</sub>O, using as capping agents either octylamine or oleylamine, to evaluate the effect of alkyl chain length, an issue at 150 °C, in the case of octylamine and at 150 and 250 °C, in the case of oleylamine, to evaluate the effect of the temperature on NPs properties. All the nanoparticles were extensively characterized by a multidisciplinary approach, such as wide-angle X-ray diffraction, transmission electron microscopy, dynamic light scattering, UV-Vis, fluorescence, Raman and FTIR spectroscopies. The analysis of the experimental data shows that the capping agent nature and the synthesis temperature affect nanoparticle properties including size, morphology, aggregation and Ce<sup>3+</sup>/Ce<sup>4+</sup> ratio. Such issues have not been discussed yet, at the best of our knowledge, in the literature. Notably, CeO<sub>2</sub>-NPs synthesized in the presence of oleylamine at 250 °C showed no tendency to aggregation and we made them water-soluble through a further coating with sodium oleate. The obtained nanoparticles show a less tendency to clustering forming stable aggregates (ranging between 14 and 22 nm) of few NPs. These were tested for biocompatibility and ROS inhibiting activity, demonstrating a remarkable antioxidant activity, against oxidative stress. Oleylamine ; Nanoparticle ; Cerium oxide ; Chemical engineering ; Dynamic light scattering ; Materials science ; Raman spectroscopy ; Biocompatibility ; Coating ; Fourier transform infrared spectroscopy ; Iron oxide nanoparticles ; Nanotechnology ; Nuclear chemistry ; Chemistry ; Oxide ; Organic chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Yuqing Yang | Niamh Creedon | Alan O’Riordan | Pierre Lovera
Source: Photonics (article, 2021-12-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface Enhanced Raman Spectroscopy: Applications in Agriculture and Food Safety Recent global warming has resulted in shifting of weather patterns and led to intensification of natural disasters and upsurges in pests and diseases. As a result, global food systems are under pressure and need adjustments to meet the change—often by pesticides. Unfortunately, such agrochemicals are harmful for humans and the environment, and consequently need to be monitored. Traditional detection methods currently used are time consuming in terms of sample preparation, are high cost, and devices are typically not portable. Recently, Surface Enhanced Raman Scattering (SERS) has emerged as an attractive candidate for rapid, high sensitivity and high selectivity detection of contaminants relevant to the food industry and environmental monitoring. In this review, the principles of SERS as well as recent SERS substrate fabrication methods are first discussed. Following this, their development and applications for agrifood safety is reviewed, with focus on detection of dye molecules, melamine in food products, and the detection of different classes of pesticides such as organophosphate and neonicotinoids. Agrochemical ; Environmental science ; Nanotechnology ; Food safety ; Surface-enhanced Raman spectroscopy ; Pesticide ; Agriculture ; Computer science ; Materials science ; Raman spectroscopy ; Raman scattering ; Chemistry ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Melamine detection and toxicity ; Biosensors and Analytical Detection
Authors: Qi Pan | Jing Xu | Cen-Jin Wen | Yuyan Xiong | Zhaoting Gong | Yuejin Yang
Source: International Journal of Nanomedicine (review, 2021-09-30)
Field: Materials Science — Biomaterials

Nanoparticles: Promising Tools for the Treatment and Prevention of Myocardial Infarction Despite several recent advances, current therapy and prevention strategies for myocardial infarction are far from satisfactory, owing to limitations in their applicability and treatment effects. Nanoparticles (NPs) enable the targeted and stable delivery of therapeutic compounds, enhance tissue engineering processes, and regulate the behaviour of transplants such as stem cells. Thus, NPs may be more effective than other mechanisms, and may minimize potential adverse effects. This review provides evidence for the view that function-oriented systems are more practical than traditional material-based systems; it also summarizes the latest advances in NP-based strategies for the treatment and prevention of myocardial infarction. Myocardial infarction ; Nanoparticle ; Nanotechnology ; Medicine ; Materials science ; Biomedical engineering ; Internal medicine Electrospun Nanofibers in Biomedical Applications ; Mesenchymal stem cell research ; Tissue Engineering and Regenerative Medicine
Authors: Ahmed Al Saqr | Shahid Ud Din Wani | H.V. Gangadharappa | Mohammed F. Aldawsari | El‐Sayed Khafagy | Amr S. Abu Lila
Source: Polymers (article, 2021-04-27)
Field: Materials Science — Biomaterials

Enhanced Cytotoxic Activity of Docetaxel-Loaded Silk Fibroin Nanoparticles against Breast Cancer Cells Despite decades of research, breast cancer therapy remains a great challenge. Docetaxel is an antimicrotubule agent that is effectively used for the treatment of breast cancer. However, its clinical use is significantly hampered by its low water solubility and systemic toxicity. The current study was designed to prepare docetaxel (DXL)-loaded silk-fibroin-based nanoparticles (SF-NPs) and to screen their potential antitumor activity against breast cancer cell lines. DXL-loaded SF-NPs were prepared using a nanoprecipitation technique and were evaluated for particle size, zeta potential, entrapment efficiency, and in vitro release profile. In addition, DXL-loaded SF-NPs were screened for in vitro cytotoxicity, cellular uptake, and apoptotic potential against MCF-7 and MDA-MB-231 breast cancer cell lines. The prepared DXL-loaded SF-NPs were 178 to 198 nm in diameter with a net negative surface charge and entrapment efficiency ranging from 56% to 72%. In vitro release studies exhibited a biphasic release profile of DXL from SF-NPs with sustained drug release for 72 h. In vitro cell studies revealed that entrapment of DXL within SF-NPs significantly improved cytotoxic potential against breast cancer cell lines, compared to the free drug, and enhanced cellular uptake of DXL by breast cancer cells. Furthermore, the accumulation in the G2/M phase was significantly higher in cells treated with DXL-loaded SF-NPs than in cells treated with free DXL. Collectively, the superior antitumor activities of DXL-loaded SF-NPs against breast cancer cells, compared to free DXL, could be ascribed to improved apoptosis and cell cycle arrest. Our results highlighted the feasibility of using silk fibroin nanoparticles as a nontoxic biocompatible delivery vehicle for enhanced therapeutic outcomes in breast cancer. Docetaxel ; Fibroin ; Cytotoxicity ; Breast cancer ; Chemistry ; Cytotoxic T cell ; Apoptosis ; In vitro ; Cancer cell ; Pharmacology ; Cancer ; Cancer research ; Materials science ; Medicine ; Biochemistry ; Internal medicine ; SILK Silk-based biomaterials and applications ; Phytochemical compounds biological activities ; Antimicrobial Peptides and Activities
Authors: Daniel Tezze | José M. Pereira | Yaiza Asensio | M. Ipatov | Francesco Calavalle | Fèlix Casanova | Alexander M. Bittner | Maider Ormaza | Beatriz Martín‐García | Luis E. Hueso | Marco Gobbi
Source: Nanoscale (article, 2021-12-30)
Field: Materials Science — Materials Chemistry

Tuning the magnetic properties of NiPS <sub>3</sub> through organic-ion intercalation Atomically thin van der Waals magnetic crystals are characterized by tunable magnetic properties related to their low dimensionality. While electrostatic gating has been used to tailor their magnetic response, chemical approaches like intercalation remain largely unexplored. Here, we demonstrate the manipulation of the magnetism in the van der Waals antiferromagnet NiPS<sub>3</sub> through the intercalation of different organic cations, inserted using an engineered two-step process. First, the electrochemical intercalation of tetrabutylammonium cations (TBA<sup>+</sup>) results in a ferrimagnetic hybrid compound displaying a transition temperature of 78 K, and characterized by a hysteretic behavior with finite remanence and coercivity. Then, TBA<sup>+</sup> cations are replaced by cobaltocenium <i>via</i> an ion-exchange process, yielding a ferrimagnetic phase with higher transition temperature (98 K) and higher remanent magnetization. Importantly, we demonstrate that the intercalation and cation exchange processes can be carried out in bulk crystals and few-layer flakes, opening the way to the integration of intercalated magnetic materials in devices. Ferrimagnetism ; Intercalation (chemistry) ; van der Waals force ; Materials science ; Remanence ; Antiferromagnetism ; Magnetism ; Exchange bias ; Magnetization ; Chemical physics ; Condensed matter physics ; Inorganic chemistry ; Chemistry ; Magnetic anisotropy ; Magnetic field ; Organic chemistry ; Molecule 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Kim Sarah Koeck | Sahar Salehi | Martin Humeník | Thomas Scheibel
Source: Advanced Functional Materials (article, 2021-12-26)
Field: Materials Science — Biomaterials

Processing of Continuous Non‐Crosslinked Collagen Fibers for Microtissue Formation at the Muscle‐Tendon Interface Abstract One of the main components of the extracellular matrix (ECM) in natural tissues is collagen. Therefore, there has been a strong focus on processing of collagen for biomaterials application in tissue engineering such as in anisotropic tissues like muscles and tendons. To achieve native‐like mechanical properties of the in vitro processed collagen, various crosslinking methods have been tested, but the used crosslinkers often do not yield sufficient mechanical properties or induce considerable inflammatory reactions. Here, good mechanical stability of collagen fibers is achieved by self‐assembly during wet‐spinning without the need of additional crosslinkers. The produced endless collagen fibers show fibril alignment within the fiber with a typical D‐band pattern and a periodicity of approximately 67 nm, which is unique for fibril‐forming collagens. Furthermore, the collagen fibers are processed into hierarchical assemblies using textile‐engineering techniques. The woven assemblies are shown to be excellent substrates for the formation of muscle microtissue with long, aligned, and contractile myofibers. Such constructs are highly important at the muscle‐tendon‐junction (MTJ) and therefore myoblasts and fibroblasts are co‐cultured to develop an MTJ‐model. Materials science ; Extracellular matrix ; Tendon ; Tissue engineering ; Collagen fibril ; Fibril ; Biomedical engineering ; Biophysics ; Matrix (chemical analysis) ; Type I collagen ; Anatomy ; Composite material ; Cell biology ; Biology Collagen: Extraction and Characterization ; Tendon Structure and Treatment ; Bone Tissue Engineering Materials
Authors: Rajendra P. Joshi | Neeraj Kumar
Source: Molecules (review, 2021-11-09)
Field: Materials Science — Materials Chemistry

Artificial Intelligence for Autonomous Molecular Design: A Perspective Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery. Computer science ; Scalability ; Workflow ; Data science ; Artificial intelligence ; Automation ; Big data ; Software engineering ; Systems engineering ; Data mining ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yanqiang Han | Imran Ali | Zhilong Wang | Junfei Cai | Sicheng Wu | Jiequn Tang | Lin Zhang | Jiahao Ren | M. Xiao | Qianqian Lu | Lei Hang | Hongyuan Luo | Jinjin Li
Source: Physics Reports (article, 2021-08-24)
Field: Materials Science — Materials Chemistry

Machine learning accelerates quantum mechanics predictions of molecular crystals Physics ; Atom (system on chip) ; Field (mathematics) ; Fragment (logic) ; Molecule ; QM/MM ; Crystal structure prediction ; Work (physics) ; Statistical physics ; Quantum mechanics ; Algorithm ; Computer science ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: Fengqing Chen | Jinhe Wang | Zhen Guo | Fang Jiang | Runhai Ouyang | Peng Ding
Source: ACS Applied Materials & Interfaces (article, 2021-09-06)
Field: Materials Science — Polymers and Plastics

Machine Learning and Structural Design to Optimize the Flame Retardancy of Polymer Nanocomposites with Graphene Oxide Hydrogen Bonded Zinc Hydroxystannate Designing flame-retardant polymers with high performance is a long-standing challenge, partly because of the time-consuming traditional approaches based on experiential intuition and trial-and-error screenings. Inspired by the effective new paradigm of data-driven material discovery, we used machine learning to analyze experimental data to accelerate the development of new flame-retardant polymers. To explore the relationship between limit oxygen index (LOI) and components, we prepared 20 composites and then trained a simple equation for the LOI using the method sure independence screening and sparsifying operator (SISSO). The data analysis allows us for a better understanding of the flame-retardant mechanism and components, and the equation has good accuracy in guiding the design of composites with high flame-retardant performance. Meanwhile, the increasing structural design of flame retardants is crucial to flame-retardant polymer composites. We proposed a structure of nano graphene oxide (GO) wrapped micro zinc hydroxystannate (ZHS) in a simple but effective way as a novel flame-retardant agent to enhance the flame retardancy and mechanical properties of polypropylene (PP) composites. The GO sheets were like "light yarns" wrapped onto the ZHS via hydrogen bonding in an ethanol solution. The selected samples were analyzed to confirm the predictive LOI model. The resultant composites with the substitution of intumescent flame retardant (IFR) by 1.0, 2.0, and 4.0 wt % ZHS@GO conferred better flame retardancy compared with PP composite containing only IFR, reflected by the efficient increase of LOI value and V0 rating of UL-94 vertical tests. The analysis principles and facile fabrication strategies proposed in this work could be important for developing highly flame retardant composites. Materials science ; Fire retardant ; Composite material ; Nanocomposite ; Limiting oxygen index ; Polymer ; Graphene ; Composite number ; Chemical engineering ; Nanotechnology Flame retardant materials and properties ; Polymer Nanocomposites and Properties ; Fire dynamics and safety research