jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Danyu Huang | Ning Chen | Yuan Lin | Chenghao Ge | Xiaolei Wang | Dixiang Wang | Changyin Zhu | Guodong Fang | Dongmei Zhou
Source: Biochar (article, 2023-07-03)
Field: Chemistry — Inorganic Chemistry

Pyrogenic carbon accelerates iron cycling and hydroxyl radical production during redox fluctuations of paddy soils Abstract Carbon materials (e.g., pyrogenic carbon (PyC)) are widely used in agricultural soils and can participate in various biogeochemical processes, including iron (Fe) cycling. In soils, Fe(II) species have been proposed as the main active contributor to produce reactive oxygen species (ROS), which are involved in various biogeochemical processes. However, the effects of PyC on the transformation of different Fe species in soils and the associated production of ROS are rarely investigated. This study examined the influence of PyC (pyrolyzed at 300–700 °C) on Fe(II)/Fe(III) cycling and hydroxyl radical (·OH) production during redox fluctuations of paddy soils. Results showed that the reduction of Fe(III) in soils was facilitated by PyC during anoxic incubation, which was ascribed to the increased abundance of dissimilatory Fe(III)-reducing microorganisms (biotic reduction) and the electron exchange capacity of PyC (abiotic reduction). During oxygenation, PyC and higher soil pH promoted the oxidation of active Fe(II) species (e.g., exchangeable and low-crystalline Fe(II)), which consequently induced higher yield of ·OH and further led to degradation of imidacloprid and inactivation of soil microorganisms. Our results demonstrated that PyC accelerated Fe(II)/Fe(III) cycling and ·OH production during redox fluctuations of paddy soils (especially those with low content of soil organic carbon), providing a new insight for remediation strategies in agricultural fields contaminated with organic pollutants. Graphical Abstract Environmental chemistry ; Chemistry ; Soil water ; Biogeochemical cycle ; Anoxic waters ; Redox ; Cycling ; Environmental remediation ; Abiotic component ; Inorganic chemistry ; Soil science ; Environmental science ; Ecology ; Contamination Radioactive element chemistry and processing ; Arsenic contamination and mitigation ; Advanced oxidation water treatment
Authors: Grigory B. Veselov | Aleksey A. Vedyagin
Source: Materials (review, 2023-10-05)
Field: Chemistry — Spectroscopy

Resorcinol–Formaldehyde-Derived Carbon Xerogels: Preparation, Functionalization, and Application Aspects Carbon xerogels (CXs) are materials obtained via the pyrolysis of resins prepared via the sol-gel polycondensation of resorcinol and formaldehyde. These materials attract great attention as adsorbents, catalyst supports, and energy storage materials. One of the most interesting features of CXs is the possibility of fine-tuning their structures and textures by changing the synthesis conditions in the sol-gel stage. Thus, the first part of this review is devoted to the processes taking place in the polycondensation stage of organic precursors. The formation of hydroxymethyl derivatives of resorcinol and their polycondensation take place at this stage. Both of these processes are catalyzed by acids or bases. It is revealed that the sol-gel synthesis conditions, such as pH, the formaldehyde/resorcinol ratio, concentration, and the type of basic modifier, all affect the texture of the materials being prepared. The variation in these parameters allows one to obtain CXs with pore sizes ranging from 2-3 nm to 100-200 nm. The possibility of using other precursors for the preparation of organic aerogels is examined as well. For instance, if phenol is used instead of resorcinol, the capabilities of the sol-gel method become rather limited. At the same time, other phenolic compounds can be applied with great efficiency. The methods of gel drying and the pyrolysis conditions are also reviewed. Another important aspect analyzed within this review is the surface modification of CXs by introducing various functional groups and heteroatoms. It is shown that compounds containing nitrogen, sulfur, boron, or phosphorus can be introduced at the polycondensation stage to incorporate these elements into the gel structure. Thus, the highest surface amount of nitrogen (6-11 at%) was achieved in the case of the polycondensation of formaldehyde with melamine and hydroxyaniline. Finally, the methods of preparing metal-doped CXs are overviewed. Special attention is paid to the introduction of a metal precursor in the gelation step. The elements of the iron subgroup (Fe, Ni, Co) were found to catalyze carbon graphitization. Therefore, their introduction can be useful for enhancing the electrochemical properties of CXs. However, since the metal surface is often covered by carbon, such materials are poorly applicable to conventional catalytic processes. In summary, the applications of CXs and metal-doped CXs are briefly mentioned. Among the promising application areas, Li-ion batteries, supercapacitors, fuel cells, and adsorbents are of special interest. Resorcinol ; Condensation polymer ; Pyrolysis ; Phenol ; Catalysis ; Heteroatom ; Materials science ; Formaldehyde ; Carbon fibers ; Surface modification ; Sol-gel ; Organic chemistry ; Chemical engineering ; Hydroxymethyl ; Chemistry ; Nanotechnology Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Qiao‐Ling Mo | Xiao‐Cheng Dai | Fang‐Xing Xiao
Source: Small (article, 2023-04-28)
Field: Materials Science — Materials Chemistry

Robust and Stable Atomically Precise Metal Nanoclusters Mediated Solar Water Splitting Atomically precise metal nanoclusters (NCs) represent an emerging sector of light-harvesting antennas by virtue of peculiar atomic stacking fashion, quantum confinement effect, and molecular-like discrete energy band structure. Nevertheless, precise control of charge carriers over metal NCs has yet to be achieved by the short carrier lifetime and intrinsic instability of metal NCs, which renders the complexity of metal NCs-based photosystems with photoredox mechanisms remaining elusive. Herein, fine tuning of charge migration over metal NCs is demonstrated by constructing directional charge transfer channels in multilayered heterostructure enabled by a facile layer-by-layer (LbL) assembly approach, wherein oppositely charged branched poly-ethylenimine (BPEI) and glutathione (GSH)-capped gold NCs [Au<sub>x</sub> NCs, Au<sub>25</sub> (GSH)<sub>18</sub> NCs] are alternately deposited on the metal oxide (MOs: TiO<sub>2</sub> , WO<sub>3</sub> , Fe<sub>2</sub> O<sub>3</sub> ) substrates. TheAu<sub>x</sub> (Au<sub>25</sub> ) NCs layer serves as light-harvesting antennas for engendering charge carriers, andBPEI interim layer uniformly intercalated at the interface of Au<sub>x</sub> NCs layer constitutes the tandem hole transport channel for motivating the charge transfer cascade, resulting in the considerably enhanced photoelectrochemical water oxidation performances. Besides, poor photo-stability of Au<sub>x</sub> NCs is surmounted by stimulating the hole transfer kinetics process. Nanoclusters ; Materials science ; Heterojunction ; Stacking ; Metal ; Nanotechnology ; Water splitting ; Chemical physics ; Optoelectronics ; Chemistry ; Photocatalysis Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Charlotte Koschnick | Maxwell W. Terban | Ruggero Frison | Martin Etter | Felix A. Böhm | Davide Μ. Proserpio | Simon Krause | Robert E. Dinnebier | Stefano Canossa | Bettina V. Lotsch
Source: Journal of the American Chemical Society (article, 2023-04-26)
Field: Chemistry — Inorganic Chemistry

Unlocking New Topologies in Zr-Based Metal–Organic Frameworks by Combining Linker Flexibility and Building Block Disorder The outstanding diversity of Zr-based frameworks is inherently linked to the variable coordination geometry of Zr-oxo clusters and the conformational flexibility of the linker, both of which allow for different framework topologies based on the same linker-cluster combination. In addition, intrinsic structural disorder provides a largely unexplored handle to further expand the accessibility of novel metal-organic framework (MOF) structures that can be formed. In this work, we report the concomitant synthesis of three topologically different MOFs based on the same M<sub>6</sub>O<sub>4</sub>(OH)<sub>4</sub> clusters (M = Zr or Hf) and methane-tetrakis(<i>p</i>-biphenyl-carboxylate) (MTBC) linkers. Two novel structural models are presented based on single-crystal diffraction analysis, namely, cubic c-(4,12)MTBC-M<sub>6</sub> and trigonal tr-(4,12)MTBC-M<sub>6</sub>, which comprise 12-coordinated clusters and 4-coordinated tetrahedral linkers. Notably, the cubic phase features a new architecture based on orientational cluster disorder, which is essential for its formation and has been analyzed by a combination of average structure refinements and diffuse scattering analysis from both powder and single-crystal X-ray diffraction data. The trigonal phase also features structure disorder, although involving both linkers and secondary building units. In both phases, remarkable geometrical distortion of the MTBC linkers illustrates how linker flexibility is also essential for their formation and expands the range of achievable topologies in Zr-based MOFs and its analogues. Chemistry ; Linker ; Metal-organic framework ; Crystallography ; Cluster (spacecraft) ; Topology (electrical circuits) ; Crystal structure ; Tetrahedron ; Network topology ; Computer science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; X-ray Diffraction in Crystallography
Authors: Chun Ma | Yue Sun | Junfeng Yang | Hao Guo | Junliang Zhang
Source: ACS Central Science (article, 2023-01-04)
Field: Chemistry — Spectroscopy

Catalytic Asymmetric Synthesis of Tröger’s Base Analogues with Nitrogen Stereocenter Nitrogen stereocenters are common chiral units in natural products, pharmaceuticals, and chiral catalysts. However, their research has lagged largely behind, compared with carbon stereocenters and other heteroatom stereocenters. Herein, we report an efficient method for the catalytic asymmetric synthesis of Tröger's base analogues with nitrogen stereocenters via palladium catalysis and home-developed <b>GF-Phos</b>. It allows rapid construction of a new rigid cleft-like structure with both a C- and a N-stereogenic center in high efficiency and selectivity. A variety of applications as a chiral organocatalyst and metallic catalyst precursors were demonstrated. Furthermore, DFT calculations suggest that the NH···O hydrogen bonding and weak interaction between the substrate and ligand are crucial for the excellent enantioselectivity control. Stereocenter ; Catalysis ; Heteroatom ; Enantioselective synthesis ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Palladium ; Hydrogen bond ; Selectivity ; Ligand (biochemistry) ; Organic chemistry ; Molecule ; Ring (chemistry) ; Receptor Molecular spectroscopy and chirality ; Axial and Atropisomeric Chirality Synthesis ; Asymmetric Hydrogenation and Catalysis
Authors: Wei Tan | Yandi Cai | Haowei Yu | Shaohua Xie | Meiyu Wang | Kailong Ye | Lu Ma | Steven N. Ehrlich | Fei Gao | Lin Dong | Fudong Liu
Source: Environmental Science & Technology (article, 2023-10-03)
Field: Materials Science — Materials Chemistry

Tuning the Interaction between Platinum Single Atoms and Ceria by Zirconia Doping for Efficient Catalytic Ammonia Oxidation Aiming at the development of an efficient NH<sub>3</sub> oxidation catalyst to eliminate the harmful NH<sub>3</sub> slip from the stationary flue gas denitrification system and diesel exhaust aftertreatment system, a facile ZrO<sub>2</sub> doping strategy was proposed to construct Pt<sub>1</sub>/Ce<sub><i>x</i></sub>Zr<sub>1-<i>x</i></sub>O<sub>2</sub> catalysts with a tunable Pt-CeO<sub>2</sub> interaction strength and Pt-O-Ce coordination environment. According to the results of systematic characterizations, Pt species supported on Ce<sub><i>x</i></sub>Zr<sub>1-<i>x</i></sub>O<sub>2</sub> were mainly in the form of single atoms when <i>x</i> ≥ 0.7, and the strength of the Pt-CeO<sub>2</sub> interaction and the coordination number of Pt-O-Ce bond (CN<sub>Pt-O-Ce</sub>) on Pt<sub>1</sub>/Ce<sub><i>x</i></sub>Zr<sub>1-<i>x</i></sub>O<sub>2</sub> showed a volcanic change as a function of the ZrO<sub>2</sub> doping amount. It was proposed that the balance between the reasonable concentration of oxygen defects and limited surface Zr-O<sub><i>x</i></sub> species well accounted for the strongest Pt-CeO<sub>2</sub> interaction and the highest CN<sub>Pt-O-Ce</sub> on Pt/Ce<sub>0.9</sub>Zr<sub>0.1</sub>O<sub>2</sub>. It was observed that the Pt/Ce<sub>0.9</sub>Zr<sub>0.1</sub>O<sub>2</sub> catalyst exhibited much higher NH<sub>3</sub> oxidation activity than other Pt/Ce<sub><i>x</i></sub>Zr<sub>1-<i>x</i></sub>O<sub>2</sub> catalysts. The mechanism study revealed that the Pt<sub>1</sub> species with the stronger Pt-CeO<sub>2</sub> interaction and higher CN<sub>Pt-O-Ce</sub> within Pt/Ce<sub>0.9</sub>Zr<sub>0.1</sub>O<sub>2</sub> could better activate NH<sub>3</sub> adsorbed on Lewis acid sites to react with O<sub>2</sub> thus resulting in superior NH<sub>3</sub> oxidation activity. This work provides a new approach for designing highly efficient Pt/CeO<sub>2</sub> based catalysts for low-temperature NH<sub>3</sub> oxidation. Platinum ; Ammonia ; Cubic zirconia ; Catalysis ; Doping ; Inorganic chemistry ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Optoelectronics ; Ceramic Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Catalysis and Oxidation Reactions
Authors: Julianna M. Mouat | Jonas K. Widness | Daniel G. Enny | Mahilet T. Meidenbauer | Farwa Awan | Todd D. Krauss | Daniel J. Weix
Source: ACS Catalysis (article, 2023-06-22)
Field: Chemistry — Organic Chemistry

CdS Quantum Dots for Metallaphotoredox-Enabled Cross-Electrophile Coupling of Aryl Halides with Alkyl Halides Semiconductor quantum dots (QDs) offer many advantages as photocatalysts for synthetic photoredox catalysis, but no reports have explored the use of QDs with nickel catalysts for C-C bond formation. We show here that 5.7 nm CdS QDs are robust photocatalysts for photoredox-promoted cross-electrophile coupling (40 000 TON). These conditions can be utilized on small scale (96-well plate) or adapted to flow. NMR studies show that triethanolamine (TEOA) capped QDs are the active catalyst and that TEOA can displace native phosphonate and carboxylate ligands, demonstrating the importance of QD surface chemistry. Halide ; Aryl ; Alkyl ; Electrophile ; Coupling (piping) ; Catalysis ; Chemistry ; Quantum dot ; Photochemistry ; Materials science ; Organic chemistry ; Nanotechnology Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Catalytic Cross-Coupling Reactions
Authors: Meenakshi Kamaraj | Nafiseh Moghimi | Junjie Chen | R. Lozada Morales | Shixuan Chen | Ali Khademhosseini | Johnson V. John
Source: Trends in biotechnology (review, 2023-12-28)
Field: Materials Science — Biomaterials

New dimensions of electrospun nanofiber material designs for biotechnological uses Nanofiber ; Electrospinning ; Membrane ; Nanotechnology ; Materials science ; Tissue engineering ; Drug delivery ; Polymer ; Biomedical engineering ; Chemistry ; Composite material ; Engineering Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Mark Rigel R. Ali | Szeemaine D. Tigno | Eugene B. Caldona
Source: Polymer International (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

Piezoelectric approaches to organic polymeric materials Abstract Piezoelectricity refers to the ability of certain materials to generate electric charges when subjected to mechanical stress or strain, and vice versa. This phenomenon has been widely studied in inorganic materials, such as quartz and ceramics, and has found numerous applications in sensing, actuation, and energy harvesting. There has been a growing interest in piezoelectricity for polymeric materials that are lightweight, flexible, and highly processable for a wide range of applications, including sensors for environmental and biomedical monitoring, energy conversion from mechanical vibrations, and actuation in soft robotics. However, characterizing the piezoelectric tendency of polymeric materials tends to be a complex and challenging process, as the effect is often weak and dependent upon various factors including material structure, processing conditions, and measurement setup. While many past and current review articles have covered theories and principles associated with piezoelectric polymers to some extent, detailed information on the corresponding experimental techniques used to measure their piezoelectric properties remains limited. This mini‐review paper aims to consolidate and summarize various approaches, including quasi‐static methods, optical interferometry, dielectric spectroscopy, and piezoelectric force microscopy, and to provide insights into the principles, advantages, limitations, and challenges associated with these techniques. © 2023 Society of Industrial Chemistry. Materials science ; Polymer science ; Piezoelectricity ; Composite material Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Dielectric materials and actuators
Authors: Patthira Sumsalee | Pierpaolo Morgante | Grégory Pieters | Jeanne Crassous | Jochen Autschbach | Ludovic Favereau
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Negative solvatochromism and sign inversion of circularly polarized luminescence in chiral exciplexes as a function of solvent polarity The properties of chiral donor–acceptor systems displaying CPL sign inversion are investigated in solvents of different polarity. The solvent enables control of their deexcitation pathways favoring either locally excited or charge-transfer states. Solvatochromism ; Polarity (international relations) ; Excited state ; Solvent ; Materials science ; Luminescence ; Acceptor ; Solvent polarity ; Photochemistry ; Sign (mathematics) ; Chemical physics ; Inversion (geology) ; Molecular physics ; Atomic physics ; Chemistry ; Physics ; Optoelectronics ; Condensed matter physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Molecular spectroscopy and chirality ; Luminescence and Fluorescent Materials
Authors: Yun Zhang | Yongjia Wu | Hongjiang Du | Zhiyong Li | Xiaofeng Bai | Yange Wu | Huimin Li | Mengqi Zhou | Yifeng Cao | Xuepeng Chen
Source: Pharmaceutics (review, 2023-12-19)
Field: Materials Science — Biomaterials

Nano-Drug Delivery Systems in Oral Cancer Therapy: Recent Developments and Prospective Oral cancer (OC), characterized by malignant tumors in the mouth, is one of the most prevalent malignancies worldwide. Chemotherapy is a commonly used treatment for OC; however, it often leads to severe side effects on human bodies. In recent years, nanotechnology has emerged as a promising solution for managing OC using nanomaterials and nanoparticles (NPs). Nano-drug delivery systems (nano-DDSs) that employ various NPs as nanocarriers have been extensively developed to enhance current OC therapies by achieving controlled drug release and targeted drug delivery. Through searching and analyzing relevant research literature, it was found that certain nano-DDSs can improve the therapeutic effect of drugs by enhancing drug accumulation in tumor tissues. Furthermore, they can achieve targeted delivery and controlled release of drugs through adjustments in particle size, surface functionalization, and drug encapsulation technology of nano-DDSs. The application of nano-DDSs provides a new tool and strategy for OC therapy, offering personalized treatment options for OC patients by enhancing drug delivery, reducing toxic side effects, and improving therapeutic outcomes. However, the use of nano-DDSs in OC therapy still faces challenges such as toxicity, precise targeting, biodegradability, and satisfying drug-release kinetics. Overall, this review evaluates the potential and limitations of different nano-DDSs in OC therapy, focusing on their components, mechanisms of action, and laboratory therapeutic effects, aiming to provide insights into understanding, designing, and developing more effective and safer nano-DDSs. Future studies should focus on addressing these issues to further advance the application and development of nano-DDSs in OC therapy. Nanocarriers ; Drug delivery ; Medicine ; Drug ; Cancer therapy ; Targeted drug delivery ; Nanotechnology ; Pharmacology ; Cancer ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Qian‐Feng Qiu | Qingkai Qi | Junichi Usuba | Karina Lee | Ivan Aprahamian | Grace G. D. Han
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Visible light activated energy storage in solid-state Azo-BF<sub>2</sub> switches We present here a group of Azo-BF<sub>2</sub> photoswitches that store and release energy in response to visible light irradiation. Unmodified Azo-BF<sub>2</sub> switches have a planar structure with a large π-conjugation system, which hinders <i>E-Z</i> isomerization when in a compacted state. To address this challenge, we modified the switches with one or two aliphatic groups, which altered the intermolecular interactions and arrangement of the photochromes in the solid state. The derivative with two substituents exhibited a non-planar configuration that provided particularly large conformational freedom, allowing for efficient isomerization in the solid phase. Our discovery highlights the potential of using double aliphatic functionalization as a promising approach to facilitate solid-state switching of large aromatic photoswitches. This finding opens up new possibilities for exploring various photoswitch candidates for molecular solar thermal energy storage applications. Solid-state ; Energy storage ; Chemistry ; Visible spectrum ; Chemical engineering ; Photochemistry ; Materials science ; Optoelectronics ; Physical chemistry ; Physics ; Thermodynamics ; Engineering Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Luminescence and Fluorescent Materials
Authors: Vadim Korolev | Pavel Protsenko
Source: Patterns (article, 2023-08-02)
Field: Materials Science — Materials Chemistry

Accurate, interpretable predictions of materials properties within transformer language models Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms such as chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise. Interpretability ; Computer science ; Parameterized complexity ; Suite ; Language model ; Artificial intelligence ; Transformer ; Representation (politics) ; Graph ; Natural language processing ; Property (philosophy) ; Machine learning ; Theoretical computer science ; Algorithm Machine Learning in Materials Science ; Topic Modeling ; Computational Drug Discovery Methods