jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Katherine Stewart | Katia Pagano | Ellasia Tan | Mátyás Dabóczi | Martina Rimmele | Joel Luke | Salvador Eslava | Ji‐Seon Kim
Source: Advanced Materials (article, 2023-08-25)
Field: Materials Science — Polymers and Plastics

Understanding Effects of Alkyl Side‐Chain Density on Polaron Formation Via Electrochemical Doping in Thiophene Polymers Polarons exist when charges are injected into organic semiconductors due to their strong coupling with the lattice phonons, significantly affecting electronic charge-transport properties. Understanding the formation and (de)localization of polarons is therefore critical for further developing organic semiconductors as a future electronics platform. However, there are very few studies reported in this area. In particular, there is no direct in situ monitoring of polaron formation and identification of its dependence on molecular structure and impact on electrical properties, limiting further advancement in organic electronics. Herein, how a minor modification of side-chain density in thiophene-based conjugated polymers affects the polaron formation via electrochemical doping, changing the polymers' electrical response to the surrounding dielectric environment for gas sensing, is demonstrated. It is found that the reduction in side-chain density results in a multistep polaron formation, leading to an initial formation of localized polarons in thiophene units without side chains. Reduced side-chain density also allows the formation of a high density of polarons with fewer polymer structural changes. More numerous but more localized polarons generate a stronger analyte response but without the selectivity between polar and non-polar solvents, which is different from the more delocalized polarons that show clear selectivity. The results provide important molecular understanding and design rules for the polaron formation and its impact on electrical properties. Polaron ; Materials science ; Chemical physics ; Doping ; Thiophene ; Organic semiconductor ; Polymer ; Density functional theory ; Delocalized electron ; Side chain ; Semiconductor ; Conductive polymer ; Condensed matter physics ; Nanotechnology ; Computational chemistry ; Optoelectronics ; Organic chemistry ; Chemistry ; Electron ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Ilya Lyagin | Aysel Aslanli | Maksim Domnin | Nikolay Stepanov | Olga Senko | Olga Maslova | Елена Ефременко
Source: International Journal of Molecular Sciences (review, 2023-07-12)
Field: Materials Science — Materials Chemistry

Metal Nanomaterials and Hydrolytic Enzyme-Based Formulations for Improved Antifungal Activity Active research of metal-containing compounds and enzymes as effective antifungal agents is currently being conducted due to the growing antifungal resistance problem. Metals are attracting special attention due to the wide variety of ligands that can be used for them, including chemically synthesized and naturally obtained variants as a result of the so-called "green synthesis". The main mechanism of the antifungal action of metals is the triggering of the generation and accumulation of reactive oxygen species (ROS). Further action of ROS on various biomolecules is nonspecific. Various hydrolytic enzymes (glucanases and proteases), in turn, exhibit antifungal properties by affecting the structural elements of fungal cells (cell walls, membranes), fungal quorum sensing molecules, fungal own protective agents (mycotoxins and antibiotics), and proteins responsible for the adhesion and formation of stable, highly concentrated populations in the form of biofilms. A wide substrate range of enzymes allows the use of various mechanisms of their antifungal actions. In this review, we discuss the prospects of combining two different types of antifungal agents (metals and enzymes) against mycelial fungi and yeast cells. Special attention is paid to the possible influence of metals on the activity of the enzymes and the possible effects of proteins on the antifungal activity of metal-containing compounds. Antifungal ; Nanomaterials ; Enzyme ; Chemistry ; Hydrolysis ; Metal ; Enzyme assay ; Biochemistry ; Nanotechnology ; Microbiology ; Organic chemistry ; Materials science ; Biology Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Studies on Chitinases and Chitosanases
Authors: Kelly Capper-Parkin | Tim Nichol | Thomas J. Smith | Melissa Lacey | Sarah Forbes
Source: Journal of Hospital Infection (article, 2023-02-17)
Field: Chemistry — Organic Chemistry

Antimicrobial and cytotoxic synergism of biocides and quorum-sensing inhibitors against uropathogenic Escherichia coli PHMB and silver in combination with cinnamaldehyde display synergistic antimicrobial activity in UPEC at non-cytotoxic concentrations, suggesting potential as anti-infective catheter-coating agents. Microbiology ; Antimicrobial ; Biofilm ; Biocide ; Benzalkonium chloride ; Escherichia coli ; Biguanide ; Quorum sensing ; Triclosan ; Cytotoxicity ; Antiseptic ; Bacteria ; Biology ; Chemistry ; Medicine ; Biochemistry ; In vitro ; Chromatography ; Organic chemistry Antimicrobial agents and applications ; Bacterial biofilms and quorum sensing ; Antibiotic Resistance in Bacteria
Authors: James N. Burrow | J. Ehren Eichler | Wuilian A. Martinez | C. Buddie Mullins
Source: Advanced Materials (article, 2023-09-05)
Field: Chemistry — Inorganic Chemistry

A Data‐Driven Approach to Molten Salt Synthesis of N‐Rich Carbon Adsorbents for Selective CO<sub>2</sub> Capture Applying a design of experiments methodology to the molten salt synthesis of nanoporous carbons enables inverse design and optimization of nitrogen (N)-rich carbon adsorbents with excellent CO<sub>2</sub> /N<sub>2</sub> selectivity and appreciable CO<sub>2</sub> capacity for carbon capture via swing adsorption from dilute gas mixtures such as natural gas combined cycle flue gas. This data-driven study reveals fundamental structure-function relationships between the synthesis conditions, physicochemical properties, and achievable selective adsorption performance of N-rich nanoporous carbons derived from molten salt synthesis for CO<sub>2</sub> capture. Taking advantage of size-sieving separation of CO<sub>2</sub> (3.30 Å) from N<sub>2</sub> (3.64 Å) within the turbostratic nanostructure of these N-rich carbons, while limiting deleterious N<sub>2</sub> adsorption in a weaker adsorption site that harms selectivity, enables a large CO<sub>2</sub> capacity (0.73 mmol g<sup>-1</sup> at 30.4 Torr and 30 °C) with noteworthy concurrent CO<sub>2</sub> /N<sub>2</sub> selectivity as predicted by the ideal adsorbed solution theory (S<sub>IAST</sub> = 246) with an adsorbed phase purity of 91% from a simulated gas stream containing only 4% CO<sub>2</sub> . Optimized N-rich porous carbons, with good physicochemical stability, low cost, and moderate regeneration energy, can achieve performance for selective CO<sub>2</sub> adsorption that competes with other classes of advanced porous materials such as chemisorbing zeolites and functionalized metal-organic frameworks. Adsorption ; Nanoporous ; Selectivity ; Materials science ; Chemical engineering ; Carbon fibers ; Metal-organic framework ; Molten salt ; Flue gas ; Selective adsorption ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Catalysis ; Chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Xiaoyan Qiu | Xinxing Zhang
Source: Journal of Polymer Science (article, 2023-11-23)
Field: Materials Science — Polymers and Plastics

Self‐healing polymers for soft actuators and robots Abstract Advances in artificial intelligence technology bring a rising demand on stimuli responsive actuating materials and soft actuators. By the virtue of easy deformation and mechanical resilience, polymers with unique properties like shape‐memory, electro/magneto‐active, and thermal/humidity/chemical‐responsiveness have emerged as promising candidates for soft robotics. Damage tolerance or a degree of self‐healing ability improves soft robots endowed with such materials longevity, and provides safeguards for the function and potentially reduce costs. The combination of stimuli‐responsive actuation and self‐healing function involves elaborate supramolecular chemical and physical structure designs, being a challenging topic within the field of soft robotics and thus intriguing wide research interests. This review aims to discuss some highlights in convenient combination of stimuli‐responsive micro‐nanostructures and dynamic bonds chemistry within last 5 years, that further give the actuators recovery of mechanic and function, and improved comprehensive properties. Through a review of the most remarkable paradigms, the order organization of dynamic bonds with liquid crystal mesogenic units, functional micro‐nanofillers, hierarchical gradient interfaces, etc. are outlined. Finally, the perspectives and main challenges of self‐healable actuators are summarized. It is anticipated that this review will provide scientists with insights and guidance for the future innovative research in this field. Soft robotics ; Computer science ; Actuator ; Function (biology) ; Nanotechnology ; Robotics ; Smart material ; Robot ; Morphing ; Artificial intelligence ; Soft materials ; Field (mathematics) ; Adaptation (eye) ; Biomimetics ; Materials science ; Human–computer interaction ; Biochemical engineering ; Mechanical engineering ; Engineering ; Psychology Polymer composites and self-healing ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: Joo Hyuk Lee | Myeonghun Lee | Kyoungmin Min
Source: International Journal of Precision Engineering and Manufacturing-Green Technology (review, 2023-06-06)
Field: Materials Science — Materials Chemistry

Natural Language Processing Techniques for Advancing Materials Discovery: A Short Review Computer science ; Data science ; Focus (optics) ; Natural (archaeology) ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Topic Modeling
Authors: Jayanta Das | Ajit Debnath | Krishna Deb | Bıswajıt Saha
Source: ACS Applied Electronic Materials (article, 2023-05-19)
Field: Materials Science — Polymers and Plastics

Pressure Sensors Painted on Flexible Cellulose Substrates from Polyaniline-Based Conductive Ink Electrically conductive inks based on polyaniline (PANI) have been prepared using phytic acid as a cross-linking agent. The resistive response of these inks at low vacuum pressure has been reported in this article. The polyaniline phytic acid (PPA) ink is mixed with SnO2 and graphite flakes to form tin oxide-incorporated polyaniline phytic acid (PPAS) and graphite-incorporated polyaniline phytic acid (PPAG) ink systems, respectively. The inks have been used to paint on cellulose substrates to obtain flexible electronic materials. X-ray diffractometry measurements confirm that the prepared ink systems (PPA, PPAS, and PPAG) are crystalline in nature. Surface morphology and molecular structures are confirmed by scanning electron microscopy, UV–vis–NIR spectroscopy, and Fourier transform infrared spectroscopy, which reveal the formation of a 3D structure of the molecules, reasonably supported by phytic acid having six anionic phosphate groups per molecule. The mechanism governing the charge transport phenomenon has been discussed based on the electrical and optical properties of the prepared inks. The experimental results demonstrate that the flexible, use-and-throw vacuum pressure sensor based on cellulose substrates can be a promising candidate for chemical processing, gas delivery manifolds, and wearable circuitry in artificial intelligence. Polyaniline ; Materials science ; Cellulose ; Chemical engineering ; Conductive ink ; Fourier transform infrared spectroscopy ; Graphite ; Phytic acid ; Scanning electron microscope ; Polymer chemistry ; Nanotechnology ; Composite material ; Chemistry ; Polymer ; Sheet resistance ; Layer (electronics) Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: Michael P. Maloney | Brock A. Stenfors | Paul Helquist | Per‐Ola Norrby | Olaf Wiest
Source: ACS Catalysis (article, 2023-10-26)
Field: Chemistry — Inorganic Chemistry

Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, and─Correction? The application of computational methods in enantioselective catalysis has evolved from the rationalization of the observed stereochemical outcome to their prediction and application to the design of chiral ligands. This Perspective provides an overview of the current methods used, ranging from atomistic modeling of the transition structures involved to correlation-based methods with particular emphasis placed on the Q2MM/CatVS method. Using three enantioselective palladium-catalyzed reactions, namely, the conjugate addition of arylboronic acids to enones, the enantioselective redox relay Heck reaction, and the Tsuji–Trost allylic amination as case studies, we argue that computational methods have become truly equal partners to experimental studies in that, in some cases, they are able to correct published stereochemical assignments. Finally, the consequences of this approach to data-driven methods are discussed. Enantioselective synthesis ; Rationalization (economics) ; Chemistry ; Amination ; Catalysis ; Palladium ; Computational chemistry ; Combinatorial chemistry ; Biochemical engineering ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Surface Chemistry and Catalysis ; Machine Learning in Materials Science
Authors: Mengxian Yu | Yajuan Shi | Xiao Liu | Qingzhu Jia | Qiang Wang | Zheng‐Hong Luo | Fangyou Yan | Yin‐Ning Zhou
Source: Chemical Engineering Journal (article, 2023-04-03)
Field: Materials Science — Polymers and Plastics

Quantitative structure-property relationship (QSPR) framework assists in rapid mining of highly Thermostable polyimides Leverage (statistics) ; Predictability ; Polymer ; Quantitative structure–activity relationship ; Stability (learning theory) ; Thermal stability ; Computer science ; Biological system ; Materials science ; Mathematics ; Machine learning ; Chemical engineering ; Statistics ; Engineering Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Polymer Nanocomposites and Properties
Authors: Fang Wang | Cheng Chen | Dingfeng Zhu | Wen J. Li | Jiaqi Liu | Jiajun Wang
Source: International Journal of Biological Macromolecules (article, 2023-09-06)
Field: Materials Science — Polymers and Plastics

Ultrastretchable and highly conductive hydrogels based on Fe3+- lignin nanoparticles for subzero wearable strain sensor Self-healing hydrogels ; Materials science ; Ammonium persulfate ; Methacrylate ; Human motion ; Polymer ; Nanotechnology ; Nanoparticle ; Adhesion ; Lignin ; Chemical engineering ; Composite material ; Polymer chemistry ; Chemistry ; Computer science ; Polymerization ; Organic chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: J.P. Cruz‐Tirado | Matheus Silva dos Santos Vieira | Oscar Oswaldo Vásquez Correa | Daphne Ramos D. | José M. Angulo-Tisoc | Douglas Fernandes Barbin | Raúl Siché
Source: Journal of Food Composition and Analysis (article, 2023-12-06)
Field: Chemistry — Analytical Chemistry

Detection of adulteration of Alpaca (Vicugna pacos) meat using a portable NIR spectrometer and NIR-hyperspectral imaging Partial least squares regression ; Adulterant ; Hyperspectral imaging ; Principal component analysis ; Intramuscular fat ; Food science ; Chemistry ; Chemometrics ; Chromatography ; Mathematics ; Artificial intelligence ; Computer science ; Statistics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Meat and Animal Product Quality
Authors: Aike Büter | Gregor Maschkowitz | Martina Baum | Yogendra Kumar Mishra | Leonard Siebert | Rainer Adelung | Helmut Fickenscher
Source: International Journal of Molecular Sciences (article, 2023-02-08)
Field: Chemistry — Organic Chemistry

Antibacterial Activity of Nanostructured Zinc Oxide Tetrapods Zinc oxide (ZnO) tetrapods as microparticles with nanostructured surfaces show peculiar physical properties and anti-infective activities. The aim of this study was to investigate the antibacterial and bactericidal properties of ZnO tetrapods in comparison to spherical, unstructured ZnO particles. Additionally, killing rates of either methylene blue-treated or untreated tetrapods and spherical ZnO particles for Gram-negative and Gram-positive bacteria species were determined. ZnO tetrapods showed considerable bactericidal activity against <i>Staphylococcus aureus,</i> and <i>Klebsiella pneumoniae</i> isolates, including multi-resistant strains, while <i>Pseudomonas aeruginosa</i> and <i>Enterococcus faecalis</i> remained unaffected. Almost complete elimination was reached after 24 h for <i>Staphylococcus aureus</i> at 0.5 mg/mL and <i>Klebsiella pneumoniae</i> at 0.25 mg/mL. Surface modifications of spherical ZnO particles by treatment with methylene blue even improved the antibacterial activity against <i>Staphylococcus aureus</i>. Nanostructured surfaces of ZnO particles provide active and modifiable interfaces for the contact with and killing of bacteria. The application of solid state chemistry, i.e., the direct matter-to-matter interaction between active agent and bacterium, in the form of ZnO tetrapods and non-soluble ZnO particles, can add an additional principle to the spectrum of antibacterial mechanisms, which is, in contrast to soluble antibiotics, depending on the direct local contact with the microorganisms on tissue or material surfaces. Enterococcus faecalis ; Staphylococcus aureus ; Antibacterial activity ; Klebsiella pneumoniae ; Methylene blue ; Zinc ; Bacteria ; Pseudomonas aeruginosa ; Chemistry ; Microbiology ; Escherichia coli ; Biology ; Biochemistry ; Organic chemistry ; Photocatalysis Antimicrobial agents and applications ; Antibiotic Use and Resistance ; Infection Control in Healthcare
Authors: Siying Li | Bin Lian
Source: Minerals (article, 2023-08-28)
Field: Materials Science — Biomaterials

Application of Calcium Carbonate as a Controlled Release Carrier for Therapeutic Drugs A drug carrier usually refers to a tool that can carry the effective ingredients of drugs into the human body. The drug-controlled release system prepared by a new drug carrier can allow the gradual release of the drug in the human body at a stable rate, thus decreasing the frequency of administration and reducing the toxicity and side effects thereof; however, existing drug carriers generally have problems such as low drug loading, poor biocompatibility, stability, and specificity, each of which could be improved. Calcium carbonate can be used as a sustained-release carrier of active substances, with good biocompatibility, biodegradability, low cost, easy preparation, and broad application prospects. This paper reviews the synthesis and structural characteristics of calcium carbonate carrier materials and the related research progress of calcium carbonate as a controlled release carrier for therapeutic drugs, providing a reference for promoting the research and application of calcium carbonate as a drug carrier. Biocompatibility ; Calcium carbonate ; Drug ; Calcium ; Drug carrier ; Chemistry ; Simulated body fluid ; Pharmacology ; Materials science ; Mineralogy ; Medicine ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Enzyme function and inhibition
Authors: Ping Liang | Yihao Zheng | Fengru Liu | Huaiyu Shao | Chaofan Hu | Bingfu Lei | Xuejie Zhang | Yingliang Liu | Jianle Zhuang | Xingcai Zhang
Source: JACS Au (article, 2023-08-11)
Field: Materials Science — Materials Chemistry

General Synthesis of Carbon Dot-Based Composites with Triple-Mode Luminescence Properties and High Stability Carbon dot (CD)-based luminescent materials have attracted great attention in optical anti-counterfeiting due to their excellent photophysical properties in response to ultraviolet-to-visible excitation. Hence, there is an urgent need for the general synthesis of CD-based materials with multimode luminescence properties and high stability; however, their synthesis remains a formidable challenge. Herein, CDs were incorporated into a Yb,Tm-doped YF<sub>3</sub> matrix to prepare CDs@YF<sub>3</sub>:Yb,Tm composites. The YF<sub>3</sub> plays a dual role, not only serving as a host for fixing rare earth luminescent centers but also functioning as a rigid matrix to stabilize the triplet state of the CDs. Under the excitation of 365 nm ultraviolet light and 980 nm near-infrared light, CDs@YF<sub>3</sub>:Yb,Tm exhibited blue fluorescence and green room-temperature phosphorescence of CDs and upconversion luminescence of Tm<sup>3+</sup>, respectively. Due to the strong protection of the rigid matrix, the stability of CDs@YF<sub>3</sub>:Yb,Tm is greatly improved. This work provides a general synthesis strategy for achieving multimode luminescence and high stability of CD-based luminescent materials and offers opportunities for their applications in advanced anti-counterfeiting and information encryption. Luminescence ; Materials science ; Photon upconversion ; Phosphorescence ; Fluorescence ; Ultraviolet ; Excitation ; Nanotechnology ; Optoelectronics ; Photochemistry ; Chemistry ; Optics ; Physics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Haifeng Lv | Caiyun Chen | Wenbin Li | Zhiwen Zhuo | Peng Cheng | Yi‐Qi Zhang | Baojie Feng | Kehui Wu | Xiaojun Wu | Lan Chen
Source: Proceedings of the National Academy of Sciences (article, 2023-03-06)
Field: Materials Science — Materials Chemistry

Selective binding and periodic arrangement of magic boron clusters on monolayer borophene The synthesis and characterization of small boron clusters with unique size and regular arrangement are crucial for boron chemistry and two-dimensional borophene materials. In this study, together with theoretical calculations, the joint molecular beam epitaxy and scanning tunneling microscopy experiments achieve the formation of unique B<sub>5</sub> clusters on monolayer borophene (MLB) on a Cu(111) surface. The B<sub>5</sub> clusters tend to selectively bind to specific sites of MLB with covalent boron-boron bonds in the periodic arrangement, which can be ascribed to the charge distribution and electron delocalization character of MLB and also prohibits nearby co-adsorption of B<sub>5</sub> clusters. Furthermore, the close-packed adsorption of B<sub>5</sub> clusters would facilitate the synthesis of bilayer borophene, exhibiting domino effect-like growth mode. The successful growth and characterization of uniform boron clusters on a surface enrich the boron-based nanomaterials and reveal the essential role of small clusters during the growth of borophene. Borophene ; Monolayer ; Boron ; MAGIC (telescope) ; Materials science ; Nanotechnology ; Crystallography ; Chemical physics ; Physics ; Chemistry ; Quantum mechanics ; Nuclear physics Boron and Carbon Nanomaterials Research ; Boron Compounds in Chemistry ; Rare-earth and actinide compounds
Authors: Ricardo Arévalo | Lori Willhite | Anais Bardyn | Ziqin Ni | S. Ray | Adrian Southard | Ryan M. Danell | Andrej Grubisic | Cynthia Gundersen | Niko Minasola | Anthony W. Yu | Molly Fahey | Emanuel Hernandez | Christelle Briois | L. Thirkell | Fabrice Colin | Alexander Makarov
Source: Nature Astronomy (article, 2023-01-16)
Field: Chemistry — Spectroscopy

Laser desorption mass spectrometry with an Orbitrap analyser for in situ astrobiology Orbitrap ; Astrobiology ; Analyser ; Mass spectrometry ; Planetary science ; Characterization (materials science) ; Meteorite ; Remote sensing ; Materials science ; Geology ; Chemistry ; Physics ; Nanotechnology ; Optics Mass Spectrometry Techniques and Applications ; Astro and Planetary Science ; Ion-surface interactions and analysis