jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sarah L. Barron | Sophie Oldroyd | Janire Sáez | Alice Chernaik | Wenrui Guo | Frank McCaughan | David C. Bulmer | Róisı́n M. Owens
Source: Advanced Materials (article, 2023-12-08)
Field: Chemistry — Electrochemistry

A Conformable Organic Electronic Device for Monitoring Epithelial Integrity at the Air Liquid Interface Air liquid interfaced (ALI) epithelial barriers are essential for homeostatic functions such as nutrient transport and immunological protection. Dysfunction of such barriers are implicated in a variety of autoimmune and inflammatory disorders and, as such, sensors capable of monitoring barrier health are integral for disease modelling, diagnostics and drug screening applications. To date, gold-standard electrical methods for detecting barrier resistance require rigid electrodes bathed in an electrolyte, which limits compatibility with biological architectures and is non-physiological for ALI. This work presents a flexible all-planar electronic device capable of monitoring barrier formation and perturbations in human respiratory and intestinal cells at ALI. By interrogating patient samples with electrochemical impedance spectroscopy and simple equivalent circuit models, disease-specific and patient-specific signatures are uncovered. Device readouts are validated against commercially available chopstick electrodes and show greater conformability, sensitivity and biocompatibility. The effect of electrode size on sensing efficiency is investigated and a cut-off sensing area is established, which is one order of magnitude smaller than previously reported. This work provides the first steps in creating a physiologically relevant sensor capable of mapping local and real-time changes of epithelial barrier function at ALI, which will have broad applications in toxicology and drug screening applications. Conformable matrix ; Materials science ; Nanotechnology ; Electrode ; Biocompatibility ; Electrolyte ; Electrical impedance ; Chemistry ; Electrical engineering Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Analytical Chemistry and Sensors
Authors: Zhen Lei | Pei Zhao | Xiao‐Li Pei | Hitoshi Ube | Masahiro Ehara | Mitsuhiko Shionoya
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Photoluminescence control by atomically precise surface metallization of C-centered hexagold(<scp>i</scp>) clusters using N-heterocyclic carbenes The properties of metal clusters are highly dependent on their molecular surface structure. The aim of this study is to precisely metallize and rationally control the photoluminescence properties of a carbon(C)-centered hexagold(i) cluster (CAu<sup>I</sup><sub>6</sub>) using N-heterocyclic carbene (NHC) ligands with one pyridyl, or one or two picolyl pendants and a specific number of silver(i) ions at the cluster surface. The results suggest that the photoluminescence of the clusters depends highly on both the rigidity and coverage of the surface structure. In other words, the loss of structural rigidity significantly reduces the quantum yield (QY). The QY in CH<sub>2</sub>Cl<sub>2</sub> is 0.04 for [(C)(Au<sup>I</sup>-BIPc)<sub>6</sub>Ag<sup>I</sup><sub>3</sub>(CH<sub>3</sub>CN)<sub>3</sub>](BF<sub>4</sub>)<sub>5</sub> (BIPc = <i>N</i>-isopropyl-<i>N</i>'-2-picolylbenzimidazolylidene), a significant decrease from 0.86 for [(C)(Au<sup>I</sup>-BIPy)<sub>6</sub>Ag<sup>I</sup><sub>2</sub>](BF<sub>4</sub>)<sub>4</sub> (BIPy = <i>N</i>-isopropyl-<i>N</i>'-2-pyridylbenzimidazolylidene). This is due to the lower structural rigidity of the ligand BIPc because it contains a methylene linker. Increasing the number of capping Ag<sup>I</sup> ions, <i>i.e.</i>, the coverage of the surface structure, increases the phosphorescence efficiency. The QY for [(C)(Au<sup>I</sup>-BIPc<sup>2</sup>)<sub>6</sub>Ag<sup>I</sup><sub>4</sub>(CH<sub>3</sub>CN)<sub>2</sub>](BF<sub>4</sub>)<sub>6</sub> (BIPc<sup>2</sup> = <i>N</i>,<i>N</i>'-di(2-pyridyl)benzimidazolylidene) recovers to 0.40, 10-times that of the cluster with BIPc. Further theoretical calculations confirm the roles of Ag<sup>I</sup> and NHC in the electronic structures. This study reveals the atomic-level surface structure-property relationships of heterometallic clusters. Photoluminescence ; Surface (topology) ; Materials science ; Chemistry ; Nanotechnology ; Optoelectronics ; Geometry ; Mathematics Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Organometallic Complex Synthesis and Catalysis
Authors: Jing Zhu | Lei Hu | Xiangying Meng | Li Feng | Wenjuan Wang | Guiyang Shi | Zhong‐Xia Wang
Source: Molecules (article, 2023-04-22)
Field: Materials Science — Materials Chemistry

Synergism of Photo-Induced Electron Transfer and Aggregation-Induced Quenching Mechanisms for Highly Sensitive Detection of Silver Ion and Captopril Carbon-based nanoprobes, with excellent physicochemical performance and biocompatibility, are a kind of ideal nanomaterial for biosensing. Herein, we designed and prepared novel oxygen-doped nitrogen-enrichment carbon nanoribbons (ONCNs) with an excellent optical performance and uniform morphology, which could be used as a dual-mode fluorescence probe for the detection of Ag<sup>+</sup> ion and captopril (Ctl) based on the synergism of photo-induced electron transfer and aggregation-induced quenching mechanisms. By recording the changes in fluorescent intensities of ONCNs, the Ag<sup>+</sup> ion and Ctl concentrations can be easily tested in real samples. The results displayed that two good linear relationships existed between the change in fluorescent intensity of ONCNs and the concentrations of Ag<sup>+</sup> ion and Ctl in the ranges of 3 μM to 30 μM and 1 μM to 30 μM, with the detection limit of 0.78 µM and 74 nM, respectively. The proposed sensing platform has also been successfully applied for the Ctl analysis in commercial tablet samples based on its high selectivity, proving its value in practical applications. Detection limit ; Fluorescence ; Biocompatibility ; Chemistry ; Quenching (fluorescence) ; Nanomaterials ; Ion ; Electron transfer ; Selectivity ; Captopril ; CTL* ; Materials science ; Nanotechnology ; Analytical Chemistry (journal) ; Photochemistry ; Chromatography ; Organic chemistry ; Biochemistry ; Optics Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: J. Bulin | Jan Hamaekers | M.P. Ariza | M. Ortíz
Source: Computer Methods in Applied Mechanics and Engineering (article, 2023-07-20)
Field: Materials Science — Materials Chemistry

Interatomic-Potential-Free, Data-Driven Molecular Dynamics Verlet integration ; Molecular dynamics ; Interatomic potential ; Statistical physics ; Force field (fiction) ; Convergence (economics) ; Computer science ; Range (aeronautics) ; Field (mathematics) ; Ab initio ; Physics ; Mathematics ; Quantum mechanics ; Materials science Machine Learning in Materials Science ; Fullerene Chemistry and Applications ; Advanced Chemical Physics Studies
Authors: Zhigang Ding | Junjun Zhou | Piao Yang | Haoran Sun | Ji‐Chang Ren | Yonghao Zhao | Wei Liu
Source: Materials Research Letters (article, 2023-05-28)
Field: Materials Science — Materials Chemistry

Accelerated exploration of high-performance multi-principal element alloys: data-driven high-throughput calculations and active learning method We propose an active learning guided density functional theory calculation framework for rapid screening of multi-principal element alloys (MPEAs) with superior mechanical properties. Using this framework, we fast construct the datasets of the bulk modulus (B), shear modulus (G), yield strength, and Pugh’s ratio of 12,698 noble metal MPEAs. These datasets were obtained with density functional theory prediction accuracy (R2 = 0.98 and 0.96 for B and G, respectively) based on active learning guided 120 DFT calculated data. Analysis of the dataset shows that Ni and Au would enhance the yield strength and the toughness of these noble MPEAs, respectively. Materials science ; Density functional theory ; Yield (engineering) ; Modulus ; Throughput ; Principal component analysis ; Toughness ; Elastic modulus ; Noble metal ; Composite material ; Metal ; Artificial intelligence ; Computer science ; Metallurgy ; Computational chemistry Machine Learning in Materials Science ; High Entropy Alloys Studies ; Chalcogenide Semiconductor Thin Films
Authors: Sofia Zanella | Miguel A. Hernández‐Rodríguez | Lianshe Fu | Rui Shi | Luís D. Carlos | Rute A. S. Ferreira | Carlos D. S. Brites
Source: Advanced Optical Materials (article, 2023-08-31)
Field: Materials Science — Materials Chemistry

Designing Next‐Generation Molecular Logic Circuits: Photonic Concatenation in Upconverting Nanocrystals Abstract Computers and computing systems are getting an increasingly essential role in society, as revealed by the current emergence of Artificial Intelligence. The further increase in computer systems and digitalization of society will certainly demand innovative computing systems with higher processing speeds at low energetic and capital costs. Remarkable developments in the last five years have been reported for quantum computing; nevertheless, photonic and molecular computing has also been evolving with the potential of reaching the maximum possible miniaturization by using molecules as building blocks for basilar logic systems. One of the main challenges for molecular logic is the logical connection between molecular elements, called concatenation. Until now, concatenation of molecular logic gates has been exclusively reported using chemical species, with obvious practical limitations. In this work, the first photonic concatenation of a NAND with an AND molecular logic gate is presented. The logic system is implemented on nanoplatforms of Yb 3+ /Er 3+ core@shell Sr 2 YF 7 nanocrystals that are used to define combinatory logic gates and temperature‐reconfigurable logic systems. The results show that upconverting nanocrystals are promising platforms for the development of solid‐state molecular logic devices. These devices can reproduce the logical operations that are currently implemented in electronic devices. Logic gate ; Concatenation (mathematics) ; Computer science ; Nanotechnology ; Optical computing ; NAND gate ; Logic family ; Logic synthesis ; Photonics ; AND gate ; Materials science ; Computer architecture ; Electronic engineering ; Optoelectronics ; Engineering ; Mathematics ; Algorithm Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Nanocluster Synthesis and Applications
Authors: Nabi Traoré | C. Spruck | Andrian Uihlein | Lukas Pflug | Wolfgang Peukert
Source: Nanoscale Advances (article, 2023-12-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Targeted color design of silver–gold alloy nanoparticles This research article focuses on the targeted color design of silver-gold alloy nanoparticles (NPs), employing a multivariate optimization approach. NP synthesis involves interconnected process parameters, making independent variation challenging. Data-based property-process relationships are established to optimize optical properties effectively. We define a color target, employ a green chemical co-reduction method at room temperature and optimize process parameters accordingly. The CIE<i>L</i>*<i>a</i>*<i>b</i>* color space (Commission Internationale de l'Éclairage - International Commission on Illumination) and Euclidean distances facilitate accurate color matching to establish the property-process relationship. Concurrently, theoretical Mie calculations explore the structure-property relationship across particle sizes, concentrations, and molar gold contents. The theoretically optimal structure agrees very well with experimental particle structures at the property-process relationship's optimum. The data-driven property-process relationship provides valuable insights into the formation mechanism of a complex particle system, sheds light on the role of relevant process parameters and allows to evaluate the practically available property space. Model validation beyond the original grid demonstrates its robustness, yielding colors close to the target. Additionally, Design of Experiments (DoE) methods reduce experimental work by threefold with slight accuracy trade-offs. Our novel methodology for targeted color design demonstrates how data-based methods can be utilized alongside structure-property relationships to unravel property-process relationships in the design of complex nanoparticle systems and paves the way for future developments in targeted property design. Alloy ; Nanotechnology ; Materials science ; Nanoparticle ; Colloidal gold ; Gold alloy ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Rui Wang | Lucas R. Parent | Yu Zhong
Source: Journal of Materials Informatics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Sulfur poisoning mechanism of LSCF cathode material in the presence of SO2: a computational and experimental study The Journal of Materials Informatics (JMI) is an international peer-reviewed, open access journal. The journal provides a platform for the presentation, publication and exchange of research related to materials informatics, aiming to break down the barriers between materials science and engineering, data science and engineering, and artificial intelligence. The journal also provides a venue to showcase innovative approaches to overcoming the difficulties in uncovering the complexity of data associated with numerous factors such as noise, uncertainty and small amounts, so as to make the quantum leap from data to knowledge. Informatics ; Materials informatics ; Computer science ; Data science ; Presentation (obstetrics) ; Data exchange ; Science and engineering ; Engineering informatics ; Health informatics ; Nanotechnology ; Engineering ethics ; Engineering ; World Wide Web ; Materials science ; Political science ; Electrical engineering ; Medicine Machine Learning in Materials Science
Authors: Lili Zhang | Yu Zhao | Kexin Li | Shengsheng Yu | Rui‐Zhi Dong | Shuanhong Ma | Hui Liu | Ling‐Bao Xing | Feng Zhou
Source: Soft Matter (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Bioinspired simultaneous regulation in fluorescence of AIEgen-embedded hydrogels The development of stimuli-responsive functional fluorescent hydrogels is of great significance for the realization of artificial intelligence. In the present work, we design and synthesize a stimulus-responsive hydrogel embedded with an aggregation-induced emission (AIE) monomer, in which the fluorescence brightness and intensity can be tuned. The hydrogel embedded with tetraphenylethene-grafted-poly[3-sulfopropyl methacrylate potassium salt] (TPE-PSPMA) as the functional element is prepared by the radical polymerization method. Among them, the TPE core exhibits adaptive fluorescence ability through the AIE effect, while the PSPMA chain provides tunable hydrophilic properties under an external stimulus. The effect of different cationic surfactants with different lengths of hydrophobic tails on the fluorescence properties of TPE-PSPMA in solution is systematically investigated. With cationic surfactants, such as cetyltrimethylammonium bromide (CTAB), the fluorescence intensity is gradually tuned from 1059 to 4623. And the fluorescence intensities increase with the growth of hydrophobic tails of surfactants, which results from hydrophobicity-induced electrostatic interactions among surfactants and polymer chains. Furthermore, an obvious tunable fluorescence feature of hydrogel copolymerized TPE-PSPMA is realized, resulting from the change of brightness and the dynamic increase of fluorescence intensity (from 1031 to 3138) for the hydrogel immersed in CTAB solution with different soaking times. Such a typical fluorescence-regulated behavior can be attributed to the AIE of the TPE-PSPMA chain and the electrostatic interaction between the surfactant and the anionic polymer chain. The designed TPE-PSPMA-based hydrogel is responsive to stimuli, inspiring the development of intelligent systems such as soft robots and smart wearables. Self-healing hydrogels ; Fluorescence ; Chemistry ; Nanotechnology ; Biophysics ; Materials science ; Polymer chemistry ; Biology ; Optics ; Physics Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Nanoplatforms for cancer theranostics
Authors: Yutao Niu | Kun Meng | Sen Ming | Hui Chen | Xiaohua Yu | Ju Rong | Xiaoyu Li
Source: Diamond and Related Materials (article, 2023-04-14)
Field: Materials Science — Materials Chemistry

Computational simulation of self-cleaning carbon-based membranes with zeolite porous structure for desalination Desalination ; Membrane ; Carbon fibers ; Materials science ; Zeolite ; Nanotechnology ; Adsorption ; Chemical engineering ; Environmental science ; Process engineering ; Chemistry ; Engineering ; Composite material Graphene research and applications ; Membrane Separation Technologies ; Nanopore and Nanochannel Transport Studies
Authors: Amin Nakhi | Seyed Mostafa | Nasrollahpour Shirvani | Amirmohammad Karimi | Mostafa Mobli | A Soltanizade | H Taghavi | A Shafei | A Nasiri | R Rajabi | M Taghavi | L Perera | S Sun | K Huang | P Bhuvela | S Shirvani | L Fan | N Aminnia | M Jeena | S Raghu | K Lee | E Wachsman | A Estupinan Donoso | B Peters | X Ge | A Atkinson | R Sun | H Li | S S | Y Du | S Mcintosh | R Gorte | X Jia-Yue | M Wang | W Wang | C Su | G Yang | H Rostaghi Chalaki | S Burnwal | S Bharadwaj | P Kistaiah | K.-Y Park | Y.-H Huang | O Marina | N Canfield | J Stevenson | J Lin | Q Fu | F Tietz | D Stver | J Kim | D Fowler | H Chalaki | Y Ye | J.-S Kim | J Shen | S Jiang | S Primdahl | M Mogensen | Y Zhen
Source: International Journal of Science and Engineering Applications (article, 2023-11-22)
Field: Materials Science — Materials Chemistry

Unveiling the Promoted LSTM/YSZ Composite Anode for Direct Utilization of Hydrocarbon Fuels The global quest for sustainable and diversified energy sources due to increased demand and environmental concerns has placed considerable emphasis on optimizing the efficiency of energy conversion devices.Solid oxide fuel cells (SOFCs) are known for their superior energy conversion capabilities utilizing hydrocarbons directly.Conventional SOFC anodes, typically composed of Ni/YSZ cermet, have drawbacks, such as susceptibility to coking and sulfur poisoning when using hydrocarbon fuels.Mixed ionic and electronic conductive (MIEC) materials, including La 0.4 Sr 0.6 Ti 1-x Mn x O 3 , have gained attention for their resistance to carbon and sulfurrelated problems, as well as their thermal and redox stability.This study explores the electro-oxidation of methanol on a composite anode made of La 0.4 Sr 0.6 Ti 0.6 Mn 0.4 O 3- and yttria-stabilized zirconia.To enhance the electrode's performance, LaFe 0.6 Co 0.4 O 3 solutions, with various concentrations, are impregnated into the composite anode.Impedance spectroscopy measurements reveal improved performance, especially with the inclusion of ethylene glycol (EG), demonstrating lower electrode polarization resistance and enhanced catalytic activity.The X-ray diffraction analysis confirms the formation of LFC perovskite phases within the porous structure of the composite anode.The results indicate that the impregnation of LSTM/YSZ composite anodes with LFC solutions, particularly those with EG, enhances the methanol electro-oxidation reaction, making this composite a promising candidate for highperformance SOFC anodes.This research paves the way for more efficient and stable SOFCs, contributing to the sustainable energy landscape. Anode ; Hydrocarbon ; Composite number ; Yttria-stabilized zirconia ; Computer science ; Engineering physics ; Materials science ; Operations research ; Engineering ; Chemistry ; Composite material ; Physical chemistry ; Organic chemistry ; Cubic zirconia ; Ceramic ; Electrode Advancements in Solid Oxide Fuel Cells
Authors: Charlotte Fleming | Jessie J. Wong | Mojtaba Golzan | Cindy Gunawan | Kristine McGrath
Source: International Journal of Molecular Sciences (review, 2023-01-20)
Field: Materials Science — Materials Chemistry

Insights from a Bibliometrics-Based Analysis of Publishing and Research Trends on Cerium Oxide from 1990 to 2020 The purpose of this study is to evaluate the literature for research trends on cerium oxide from 1990 to 2020 and identify gaps in knowledge in the emerging application(s) of CeONP. Bibliometric methods were used to identify themes in database searches from PubMed, Scopus and Web of Science Core Collection using SWIFT-Review, VOSviewer and SciMAT software programs. A systematic review was completed on published cerium oxide literature extracted from the Scopus database (<i>n</i> = 17,115), identifying themes relevant to its industrial, environmental and biomedical applications. A total of 172 publications were included in the systematic analysis and categorized into four time periods with research themes identified; "doping additives" (<i>n</i> = 5, 1990-1997), "catalysts" (<i>n</i> = 32, 1998-2005), "reactive oxygen species" (<i>n</i> = 66, 2006-2013) and "pathology" (<i>n</i> = 69, 2014-2020). China and the USA showed the highest number of citations and publications for cerium oxide research from 1990 to 2020. Longitudinal analysis showed CeONP has been extensively used for various applications due to its catalytic properties. In conclusion, this study showed the trend in research in CeONP over the past three decades with advancements in nanoparticle engineering like doping, and more recently surface modification or functionalization to further enhanced its antioxidant abilities. As a result of recent nanoparticle engineering developments, research into CeONP biological effects have highlighted its therapeutic potential for a range of human pathologies such as Alzheimer's disease. Whilst research over the past three decades show the versatility of cerium oxide in industrial and environmental applications, there are still research opportunities to investigate the potential beneficial effects of CeONP in its application(s) on human health. Cerium oxide ; Scopus ; Bibliometrics ; Systematic review ; Web of science ; Nanotechnology ; Computer science ; Materials science ; Oxide ; Medicine ; Library science ; Meta-analysis ; MEDLINE ; Chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Electrochemical sensors and biosensors
Authors: Bhargavi Koneru | Jhilmil Swapnalin | Ramyakrishna Pothu | P. Banerjee | Rajender Boddula | Ahmed Bahgat Radwan | Noora Al‐Qahtani
Source: Nanocomposites (article, 2023-09-12)
Field: Materials Science — Materials Chemistry

Role of the intercalated ions on the high capacitance behavior of <i>Ti</i> <sub>3</sub> <i>C</i> <sub>2</sub> <i> T <sub>x</sub> </i> MXene nanohybrids Ti 3 C 2 T x (MXene) is prone to surface oxidation because of the presence of oxygen surface terminals in its surfaces. In this work, the effect of oxygen surface terminals has been reduced by replacing it with other surface terminals or thin layers of heteroatom at the interlayers. These resulted in increasing the interlayer spacing from 9.3 up to 12.5 with better flexibility properties, thereby facilitating electron/mass transports by exposing enough active surface areas. The carbon nanoplated MXene showed enhanced specific capacitance of 110 F/g at 2 mV/s in LiOH electrolytes for superior supercapacitor applications. Supercapacitor ; Capacitance ; Materials science ; Electrolyte ; Heteroatom ; Ion ; Carbon fibers ; Oxygen ; Chemical engineering ; Nanotechnology ; Chemistry ; Electrode ; Physical chemistry ; Composite material MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing