jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Po‐Wen Chen | Dian-Huan Ji | Yousheng Zhang | Celine Lee | Mei‐Yu Yeh
Source: ACS Omega (article, 2023-02-13)
Field: Materials Science — Polymers and Plastics

Electroactive and Stretchable Hydrogels of 3,4-Ethylenedioxythiophene/thiophene Copolymers Hydrogels are conductive and stretchable, allowing for their use in flexible electronic devices, such as electronic skins, sensors, human motion monitoring, brain-computer interface, and so on. Herein, we synthesized the copolymers having various molar ratios of 3,4-ethylenedioxythiophene (EDOT) to thiophene (Th), which served as conductive additives. With doping engineering and incorporation with P(EDOT-<i>co</i>-Th) copolymers, hydrogels have presented excellent physical/chemical/electrical properties. It was found that the mechanical strength, adhesion ability, and conductivity of hydrogels were highly dependent on the molar ratio of EDOT to Th of the copolymers. The more the EDOT, the stronger the tensile strength and the greater the conductivity, but the lower the elongation break tends to be. By comprehensively evaluating the physical/chemical/electrical properties and cost of material use, the hydrogel incorporated with a 7:3 molar ratio P(EDOT-<i>co</i>-Th) copolymer was an optimal formulation for soft electronic devices. Copolymer ; Materials science ; Self-healing hydrogels ; Ultimate tensile strength ; Thiophene ; Chemical engineering ; Doping ; Composite material ; Polymer chemistry ; Conductivity ; Molar ratio ; Polymer ; Nanotechnology ; Organic chemistry ; Chemistry ; Catalysis ; Optoelectronics ; Physical chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Rani Rani | Faiz Ali | Muhammad Rasul Jan | Zeid A. ALOthman
Source: ACS Omega (article, 2023-12-13)
Field: Materials Science — Materials Chemistry

Development of Fluorescent Co (II)-Integrated Carbon Dots and Their Application as a Off–On Mesotrione Detection Sensor A very simple mesotrione-sensing medium with enhanced sensitivity detection limits has been proposed. A renovated hydrothermal method was adopted for synthesizing fluorescent carbon dots from ethylenediamine and glucose using a Teflon-lined simple autoclave in a GC oven. The resultant carbon dots were characterized via TEM, FTIR, UV-vis, particle size distribution, and EDX and evaluated in a fluorimeter as the sensing medium for mesotrione detection. The binding approach of the Co (II)-integrated glucose-bound carbon dots toward mesotrione is selective, making them an effective sensor for the real sample applications, where majority of the coexisting substances showed insignificant interference effect. Formation of the metastable state due to the molecular interaction between carbon dots and Co (II) resulted in fluorescence quenching at 456 nm. Enhancement in the fluorescence intensity occurred when mesotrione was added in the concentration range of 0.2-5.0 μg mL<sup>-1</sup>, with a limit of detection, limit of quantification, standard deviation, and relative standard deviation of 0.054, 0.164, 0.00082 μg mL<sup>-1</sup>, and 0.682%, respectively. Mesotrione determination was demonstrated in soil, water, and tomato samples with recoveries in the range of 95.38-104.7%. The selectivity of the sensor was found to be good enough when checked for the complex tomato sample spiked with different pesticides of the triketone family having structural similarities to mesotrione. Detection limit ; Mesotrione ; Chemistry ; Fluorescence ; Analytical Chemistry (journal) ; Quenching (fluorescence) ; Carbon fibers ; Chromatography ; Materials science ; Composite number Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Analytical chemistry methods development
Authors: Sylwia Golba | Jan Loskot
Source: Materials (review, 2023-11-07)
Field: Materials Science — Polymers and Plastics

The Alphabet of Nanostructured Polypyrrole This review is devoted to polypyrrole and its morphology, which governs the electroactivity of the material. The macroscopic properties of the material are strictly relevant to microscopic ordering observed at the local level. During the synthesis, various (nano)morphologies can be produced. The formation of the ordered structure is dictated by the ability of the local forces and effects to induce restraints that help shape the structure. This review covers the aspects of morphology and roughness and their impact on the final properties of the modified electrode activity in selected applications. Polypyrrole ; Materials science ; Morphology (biology) ; Nanotechnology ; Electrode ; Alphabet ; Composite material ; Polymer ; Chemistry ; Polymerization Conducting polymers and applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: Adam Chojecki | Christopher R. Ho | V.J. Sussman
Source: ChemCatChem (article, 2023-12-26)
Field: Materials Science — Materials Chemistry

Patent Literature on Epoxidation of Propylene Over Silver Catalysts Using Molecular Oxygen – A Critical Industrial Review Abstract We summarize the patent literature related to the direct oxidation of propylene‐to‐propylene oxide (DOPO) over silver catalysts. Inventions claiming new compositions, preparation methods, and/or alternative process options are illustrated with data sampled from patent documents. Early claims focused on powders of silver (silver oxide) alloyed with and/or surface‐modified with one‐two promoterswhere silver was in large excess (&gt;80 wt%). In the following decades, inventors refined their approach and pursued alternative bulk synthetic methods supplemented with impregnation to produce formulationscontaining lower amounts of silver in combination with various other transition metals, halides, alkalis and/or alkaline earth elements. Simultaneously, process development has facilitated increased PO selectivity via the co‐feeding of water and/or carbon dioxide at volume percent levels combined with smaller ppmV concentrations of organic chlorides and nitrogenoxides. At the end we briefly discuss how non‐catalytic oxidative routes to propylene oxide provide additional insights for new catalyst development. While these approaches hardly exceed 60 % PO selectivity, they may shed light on design criteria for catalysts capable of achieving that goal. Success in the field will require strong fundamental understanding of the activation of dioxygen on catalytic surfaces to define design requirements for silver catalystswith high selectivity to PO via direct oxidation. Catalysis ; Molecular oxygen ; Chemistry ; Oxygen ; Organic chemistry ; Polymer chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Danielle Araújo Agarrayua | Aline Castro Silva | Nariani Rocha Saraiva | Ana Thalita Gonçalves Soares | Michael Aschner | Daiana Silva Ávila
Source: Advances in neurotoxicology (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Neurotoxicology of metals and metallic nanoparticles in Caenorhabditis elegans Caenorhabditis elegans ; Metal ; Nanotechnology ; Chemistry ; Materials science ; Biochemistry ; Organic chemistry ; Gene Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity
Authors: James Jennings | Georg Pabst
Source: Small (article, 2023-04-07)
Field: Chemistry — Organic Chemistry

Multiple Routes to Bicontinuous Cubic Liquid Crystal Phases Discovered by High‐Throughput Self‐Assembly Screening of Multi‐Tail Lipidoids Bicontinuous cubic phases offer advantageous routes to a broad range of applied materials ranging from drug delivery devices to membranes. However, a priori design of molecules that assemble into these phases remains a technological challenge. In this article, a high-throughput synthesis of lipidoids that undergo protonation-driven self-assembly (PrSA) into liquid crystalline (LC) phases is conducted. With this screening approach, 12 different multi-tail lipidoid structures capable of assembling into the bicontinuous double gyroid phase are discovered. The large volume of small-angle X-ray scattering (SAXS) data uncovers unexpected design criteria that enable phase selection as a function of lipidoid headgroup size and architecture, tail length and architecture, and counterion identity. Surprisingly, combining branched headgroups with bulky tails forces lipidoids to adopt unconventional pseudo-disc conformations that pack into double gyroid networks, entirely distinct from other synthetic or biological amphiphiles within bicontinuous cubic phases. From a multitude of possible applications, two examples of functional materials from lipidoid liquid crystals are demonstrated. First, the fabrication of gyroid nanostructured films by interfacial PrSA, which are rapidly responsive to the external medium. Second, it is shown that colloidally-dispersed lipidoid cubosomes, for example, for drug delivery, are easily assembled using top-down solvent evaporation methods. Gyroid ; Small-angle X-ray scattering ; Materials science ; Nanotechnology ; Counterion ; Self-assembly ; Phase (matter) ; Lyotropic liquid crystal ; Amphiphile ; Liquid crystal ; Drug delivery ; Chemical physics ; Crystallography ; Copolymer ; Scattering ; Polymer ; Chemistry ; Organic chemistry ; Physics ; Optics ; Optoelectronics Surfactants and Colloidal Systems ; Lipid Membrane Structure and Behavior ; Liquid Crystal Research Advancements
Authors: Ayana Tomioka | Ryota Tomioka | I. Mori | Yosuke Isobe | Makoto Arita | Koshi Imami | Eisuke Kanao | Kosuke Ogata | Yasushi Ishihama
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-06-07)
Field: Chemistry — Spectroscopy

One thousand samples per day capillary-flow LC/MS/MS for high-speed, high-sensitivity and in-depth proteomics Abstract We developed a capillary-flow LC/MS/MS system with ultrahigh speed, enabling a throughput of 1,000 samples per day while maintaining high sensitivity and depth of analysis. In targeted LC/MS mode, 36 endogenous phosphopeptides in HeLa cells, including EphA2- derived phosphopeptide isomers, were successfully quantified with high selectivity and linearity by combining ion mobility separation. When 500 ng of HeLa cell digest was measured 100 times repeatedly in data-dependent acquisition mode, the coefficient of variation of retention time, peak intensity and number of identified peptides were on average 3.4%, 19.8%, and 6.0%, respectively. In data-independent acquisition mode, this system achieved the identification and quantification of 3,139 protein groups from a 100 ng HeLa cell digest and 2,145 protein groups from a sample of only 10 ng. The coefficient of variation of protein commonly quantified in the triplicate analysis ranged from 12 to 24% for HeLa digest samples ranging from 10 to 1000 ng. Finally, we applied this high-speed system to the spatial proteomics of the mouse brain, and succeeded in capturing the proteome distribution along a 96-sectioned brain structure in 135 minutes. This is the first LC/MS/MS system to achieve both more than 500 samples per day and more than 3000 identified protein groups ID with less than 100 ng human cultured cells simultaneously. Chromatography ; Chemistry ; HeLa ; Proteomics ; Coefficient of variation ; Mass spectrometry ; Proteome ; Analytical Chemistry (journal) ; Capillary action ; Phosphopeptide ; Cell ; Peptide ; Materials science ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Henock M. Deberneh | Rovshan G. Sadygov
Source: Journal of Proteome Research (article, 2023-01-24)
Field: Chemistry — Spectroscopy

Retention Time Alignment for Protein Turnover Studies Using Heavy Water Metabolic Labeling Retention time (RT) alignment has been important for robust protein identification and quantification in proteomics. In data-dependent acquisition mode, whereby the precursor ions are semistochastically chosen for fragmentation in MS/MS, the alignment is used in an approach termed matched between runs (MBR). MBR transfers peptides, which were fragmented and identified in one experiment, to a replicate experiment where they were not identified. Before the MBR transfer, the RTs of experiments are aligned to reduce the chance of erroneous transfers. Despite its widespread use in other areas of quantitative proteomics, RT alignment has not been applied in data analyses for protein turnover using an atom-based stable isotope-labeling agent such as metabolic labeling with deuterium oxide, D<sub>2</sub>O. Deuterium incorporation changes isotope profiles of intact peptides in full scans and their fragment ions in tandem mass spectra. It reduces the peptide identification rates in current database search engines. Therefore, the MBR becomes more important. Here, we report on an approach to incorporate RT alignment with peptide quantification in studies of proteome turnover using heavy water metabolic labeling and LC-MS. The RT alignment uses correlation-optimized time warping. The alignment, followed by the MBR, improves labeling time point coverage, especially for long labeling durations. Chemistry ; Quantitative proteomics ; Tandem mass spectrometry ; Protein turnover ; Tandem mass tag ; Mass spectrometry ; Proteome ; Isobaric labeling ; Peptide ; Chromatography ; Fragmentation (computing) ; Deuterium ; Proteomics ; Database search engine ; Biochemistry ; Biology ; Protein mass spectrometry ; Computer science ; Protein biosynthesis ; Search engine Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Miguel Herranz | Clara Pedrosa | Daniel Martínez-Fernández | Katerina Foteinopoulou | Nikos Ch. Karayiannis | Manuel Laso
Source: Physical review. E (article, 2023-06-21)
Field: Materials Science — Materials Chemistry

Fine-tuning of colloidal polymer crystals by molecular simulation Through extensive molecular simulations we determine a phase diagram of attractive, fully flexible polymer chains in two and three dimensions. A rich collection of distinct crystal morphologies appear, which can be finely tuned through the range of attraction. In three dimensions these include the face-centered cubic, hexagonal close packed, simple hexagonal, and body-centered cubic crystals and the Frank-Kasper phase. In two dimensions the dominant structures are the triangular and square crystals. A simple geometric model is proposed, based on the concept of cumulative neighbors of ideal crystals, which can accurately predict most of the observed structures and the corresponding transitions. The attraction range can thus be considered as an adjustable parameter for the design of colloidal polymer crystals with tailored morphologies. Materials science ; Phase diagram ; Cubic crystal system ; Ideal (ethics) ; Polymer ; Colloidal crystal ; Phase (matter) ; Crystal (programming language) ; Range (aeronautics) ; Simple (philosophy) ; Hexagonal crystal system ; Colloid ; Chemical physics ; Liquid crystal ; Square (algebra) ; Condensed matter physics ; Crystallography ; Physics ; Geometry ; Computer science ; Chemistry ; Physical chemistry Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Advanced Polymer Synthesis and Characterization
Authors: Junli Gao | Songcheng Wang | Tianyou Qin | Guan Xi | Sean Xiao‐An Zhang | Lan Sheng
Source: Advanced Optical Materials (article, 2023-09-19)
Field: Chemistry — Organic Chemistry

“Co‐Stabilization, Fine‐Tuning” Strategy for Highly Stable Coloring of Stimuli‐Responsive Materials and their Hydrochromic Applications Abstract It is of great significance, but extremely challenging, to endow stimulus‐response materials with both excellent dynamic responsiveness and high coloring stability. Herein, a strategy of “co‐stabilization, fine‐tuning” is proposed to address this conundrum by manipulating multiple dynamically competing supramolecular interactions and conformational fine‐tuning linked coloring. With this idea, a new supramolecular hydrochromic system is constructed and the as‐prepared dye‐based hydrochromic materials (DHMs) have a highly stable water‐induced coloration in a wide pH range, abnormally high temperature, and high salt concentration. Meanwhile, it possesses the best comprehensive performance of hydrochromism (i.e., high optical contrast, multicolor, excellent repeatability). These new DHMs can not only meet the general needs, but also have some unique applications in helping humans adapt to “harsh environments”. The verified “co‐stabilization, fine‐tuning” strategy promises to bring unlimited ideas and implications for functional materials to cope with abnormal environments. Materials science ; Supramolecular chemistry ; Fine-tuning ; Nanotechnology ; Stability (learning theory) ; Computer science ; Chemistry ; Molecule ; Physics ; Organic chemistry Polydiacetylene-based materials and applications ; Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials
Authors: Amin Hodaei | Vivek Subramanian
Source: Journal of Power Sources (article, 2023-10-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

“Additive fabrication of fully-integrated high-performance millimeter-scale microsupercapacitors: Fine-tuning chemistry to maximize performance’’ Microsupercapacitors (MSCs) are attractive for use as energy devices to power wearables, IoT, and other small microsystems. Additive fabrication of these devices will facilitate easy integration into a range of ubiquitous microsystem platforms. In this work, MSCs with lateral sizes < 0.5 cm2 (full package: 7 mm × 7 mm and charge storage active area: 4 mm × 3.5 mm) and total height of ∼2 mm with remarkable electrochemical performance are fully 3D printed via a combination of FDM printing and 3D extrusion-based printing. By fine-tuning the chemistries of the components of the MSCs, a combination of high energy density of 16.1 μWh.cm−2, power density of ∼3028 mW.cm−2, areal capacitance of ∼323 mF.cm−2, and ∼91.3% capacitance retention after 21000 cycles are realized. These performance levels are achieved using novel inks for the electrodes, electrolytes, and current collectors in addition to provision of proper packaging and encapsulation of the devices. The demonstrated performance of these encapsulated millimeter-scale fully additively fabricated MSCs with thick electrodes (i.e., ∼300 μm) thus makes them attractive for use as integrated energy sources for powering microsystems, wearables, and IoT. Microsystem ; Fabrication ; Materials science ; Capacitance ; Energy storage ; Power density ; Optoelectronics ; Electrode ; Nanotechnology ; Wearable computer ; 3D printing ; Electrical engineering ; Computer science ; Power (physics) ; Embedded system ; Composite material ; Chemistry ; Engineering Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advancements in Battery Materials
Authors: V. V. Kurbatkina | E. I. Pаtsera | Т. А. Свиридова | Е. А. Левашов
Source: Ceramics International (article, 2023-07-25)
Field: Materials Science — Ceramics and Composites

Combustion synthesis of ultra-high-temperature solid solutions (ZrxNb1-x)B2. Part 2: Fine-tuning the mechanical properties and thermal conductivity of Zr–Nb–B diboride solid solutions for ultra-high temperature applications Materials science ; Solid solution ; Combustion ; Thermal conductivity ; Thermal ; Hot pressing ; Phase (matter) ; Composite material ; Chemical engineering ; Metallurgy ; Thermodynamics ; Physical chemistry Advanced ceramic materials synthesis ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Jae Gyu Jang | Taehoon Kim | Sung Hyun Kim | Jong‐In Hong
Source: ACS Applied Electronic Materials (article, 2023-10-10)
Field: Materials Science — Materials Chemistry

Enhancement of Thermoelectric Performance of Single-Walled Carbon Nanotubes/Small Organic Molecule Hybrids by Fine-Tuning of the Alkyl Chain Length We investigated the alkyl chain length effect of small organic molecules (SOMs) on the thermoelectric (TE) efficiency and transport properties of single-walled carbon nanotubes (SWCNTs)/SOM hybrids. The SWCNTs/DBOBI with an octyl tethering chain exhibited the greatest Seebeck coefficient (91.6 ± 5.3 μV/K) and power factor (182.6 ± 15.1 μW/mK2), revealing semiconducting-dominant carrier transport. The FeCl3-doped SWCNTs/DBOBI exhibited a significantly enhanced power factor of 236.2 ± 12.3 μW/mK2 and a ZT of 0.021 at room temperature. Our study provides clear guidelines for enhancing the TE efficiency of SWCNT-based hybrid materials by systematically varying the alkyl chain length of SOMs. Alkyl ; Carbon nanotube ; Materials science ; Thermoelectric effect ; Seebeck coefficient ; Carbon chain ; Chemical engineering ; Molecule ; Carbon fibers ; Doping ; Small molecule ; Nanotechnology ; Optoelectronics ; Organic chemistry ; Chemistry ; Thermal conductivity ; Composite material ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Transition Metal Oxide Nanomaterials
Authors: Dominique Beaini | Shenyang Huang | Joao Alex Cunha | Zhiyi Li | Gabriela Moisescu-Pareja | Oleksandr Dymov | Samuel Maddrell-Mander | Callum McLean | Ali Parviz | Luis T. Díaz Müller | Jama Hussein Mohamud | Frederik Wenkel | Michael Craig | Michał Koziarski | Jiarui Lu | Zhaocheng Zhu | Cristian Gabellini | Guillaume Rabusseau | Reihaneh Rabbany | Jian Tang | Christopher G. Morris | Mirco Ravanelli | Guy Wolf | Prudencio Tossou | Hadrien Mary | Błażej Banaszewski | Chad Martin | Dominic Masters
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-06-02)
Field: Materials Science — Materials Chemistry

Towards Foundational Models for Molecular Learning on Large Scale Multi-Task Datasets Pretraining foundation models that adapt to a wide range of molecule tasks have been long pursued by the community of drug discovery. While self-supervised learning methods are developed to leverage the sheer number of unlabeled molecules for pretraining, the landscape of supervised learning is much underexplored due to the absence of proper datasets and codebases. To facilitate the study of supervised learning on molecules, we curate 7 datasets with node- and graph-level supervision, and develop a library for studying multi-task learning models. The datasets are separated into 2 categories. First, the Toy-mix category contains 3 small datasets that are well known and well studied in the literature, but with the additional constraint that they must be used in a multi-task setting. Second, the Large-mix category contains 4 large datasets that, together, contain tens of billions of graph-level data points and tens of billions node-level data points associated to 100M unique molecules, representing orders of magnitude more data than other 2D-GNN datasets. Since molecule tasks are distributed across multiple levels, we design our library to explicitly consider multi-tasking alongside multi-level representations, backed by a large collection of models and features for different levels. With such a library design to accompany the datasets, we hope to accelerate the development of foundational models for molecules. Task (project management) ; Scale (ratio) ; Computer science ; Artificial intelligence ; Machine learning ; Data science ; Engineering ; Geography ; Systems engineering ; Cartography Machine Learning in Materials Science ; Genetics, Bioinformatics, and Biomedical Research