jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Konstantin Mamedov | Anukriti Shrestha | Colby A. Whitcomb | Christopher Paolucci | Robert J. Davis
Source: The Journal of Physical Chemistry C (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Influence of Domain Size and Support Composition on the Reducibility of SiO<sub>2</sub> and TiO<sub>2</sub> Supported Tungsten Oxide Clusters Supported tungsten oxides are widely used in a variety of catalytic reactions. Depending on the support, the cluster size, oxidation state, reducibility and speciation of the tungsten oxides can widely differ. When promoted with a platinum group metal, the resulting spillover of hydrogen may facilitate the reduction of supported tungsten oxide species, depending on the support. High resolution scanning transmission electron microscopy imaging showed nanometer scale WO <sub><i>x</i></sub> clusters were synthesized on SiO<sub>2</sub> whereas highly dispersed species were formed on TiO<sub>2</sub>. Results from H<sub>2</sub>-temperature-programmed reduction showed the presence of Pd lowered the initial reduction temperature of SiO<sub>2</sub>-supported WO <sub><i>x</i></sub> species but interestingly did not affect that of TiO<sub>2</sub>-supported WO <sub><i>x</i></sub> . X-ray photoelectron and absorption spectroscopies showed the W atoms in SiO<sub>2</sub>-supported WO <sub><i>x</i></sub> species reduce from a +6 oxidation state to primarily +5 after thermal treatment in 5% H<sub>2</sub>, while the fraction of W in the +5 oxidation state was relatively unaffected by reduction treatment of TiO<sub>2</sub>-supported WO <sub><i>x</i></sub> . The unusual behavior of TiO<sub>2</sub>-supported WO <sub><i>x</i></sub> was explained by quantum chemical calculations that reveal the lack of change in the oxidation state of W is attributed to charge delocalization on the surface atoms of the titania support, which does not occur on silica. Moreover, modeling results at <600 K in the presence of H<sub>2</sub> suggest the formation of Brønsted acid sites, and the absence of Lewis acid sites, on larger aggregates of WO <sub><i>x</i></sub> on silica and all cluster sizes on titania. These results provide experimental and theoretical insights into the nature of supported tungsten oxide clusters under conditions relevant to various catalytic reactions. Tungsten ; Oxidation state ; Oxide ; Catalysis ; Metal ; Hydrogen spillover ; Cluster (spacecraft) ; Redox ; Materials science ; Inorganic chemistry ; Chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Luke C. B. Salter | Jonathan P. Wojciechowski | Ben McLean | Patrick Charchar | Piers R. F. Barnes | Adam Creamer | James Doutch | Hanna M. G. Barriga | Margaret N. Holme | Irene Yarovsky | Molly M. Stevens
Source: Chemistry of Materials (article, 2024-03-25)
Field: Materials Science — Biomaterials

3,4-Ethylenedioxythiophene Hydrogels: Relating Structure and Charge Transport in Supramolecular Gels Ionic charge transport is a ubiquitous language of communication in biological systems. As such, bioengineering is in constant need of innovative, soft, and biocompatible materials that facilitate ionic conduction. Low molecular weight gelators (LMWGs) are complex self-assembled materials that have received increasing attention in recent years. Beyond their biocompatible, self-healing, and stimuli responsive facets, LMWGs can be viewed as a "solid" electrolyte solution. In this work, we investigate 3,4-ethylenedioxythiophene (EDOT) as a capping group for a small peptide library, which we use as a system to understand the relationship between modes of assembly and charge transport in supramolecular gels. Through a combination of techniques including small-angle neutron scattering (SANS), NMR-based Van't Hoff analysis, atomic force microscopy (AFM), rheology, four-point probe, and electrochemical impedance spectroscopy (EIS), we found that modifications to the peptide sequence result in distinct assembly pathways, thermodynamic parameters, mechanical properties, and ionic conductivities. Four-point probe conductivity measurements and electrochemical impedance spectroscopy suggest that ionic conductivity is approximately doubled by programmable gel assemblies with hollow cylinder morphologies relative to gels containing solid fibers or a control electrolyte. More broadly, it is hoped this work will serve as a platform for those working on charge transport of aqueous soft materials in general. Dielectric spectroscopy ; Materials science ; Ionic conductivity ; Electrolyte ; Ionic bonding ; Supramolecular chemistry ; Self-healing hydrogels ; Polyelectrolyte ; Nanotechnology ; Chemical engineering ; Chemical physics ; Electrochemistry ; Chemistry ; Polymer chemistry ; Ion ; Physical chemistry ; Polymer ; Electrode ; Organic chemistry ; Composite material ; Molecule Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Supramolecular Chemistry and Complexes
Authors: Yazhong Zheng | Huanghui Nie | Haoran Feng | Xinyu Chen | Xinyu Liu | Qian Qiu | Ying Zheng | Kun Yu | Chunlin Song | Yan Yan | Li Jin | Gang Liu
Source: Journal of the American Ceramic Society (article, 2024-05-16)
Field: Materials Science — Materials Chemistry

Large electrostrain achieved in BNKT‐based ceramics by the adjustment of phase boundary with Ba(Sn <sub>0.70</sub> Nb <sub>0.24</sub> )O <sub>3</sub> addition Abstract In the current study, the incorporation of Ba(Sn 0.70 Nb 0.24 )O 3 (BSN) effectively modifies the phase boundary of the 0.8(Bi 0.50 Na 0.50 )TiO 3 ‐0.2(Bi 0.50 K 0.50 )TiO 3 (BNKT) lead‐free ceramic material, inducing enhanced electrostrain properties at room temperature, particularly results in a “bud‐like” strain profile without negative strain. A comprehensive investigation has been conducted into the microstructure, electrical properties, and electrostrain properties of the above‐mentioned ceramics. The addition of BSN was observed to be well incorporated into the BNKT crystal structure, forming a single perovskite structure according to the X‐ray diffraction pattern. With the increase in BSN solid solution content, the temperature at which the transition from ferroelectric to the relaxor phase occurs shifted from 88.1°C to beneath room temperature (30°C). Specifically, the BNKT‐0.0075BSN ceramic demonstrated a positive strain response of 0.459% along with a large signal piezoelectric coefficient ( d 33 * ) of 643 pm/V. Additionally, the strain hysteresis of the BNKT‐0.0175BSN ceramics was only about 3% at 120°C. These experimental findings suggest that BNKT‐ x BSN ceramics could be strong contenders for actuators and sensors, presenting promising opportunities for lead‐free ceramic actuator applications. Ceramic ; Materials science ; Phase boundary ; Phase (matter) ; Mineralogy ; Metallurgy ; Geology ; Chemistry Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Acoustic Wave Resonator Technologies
Authors: Himanshu Joshi | Mateusz Wlazło | Harshan Reddy Gopidi | Oleksandr I. Malyi
Source: Journal of Applied Physics (article, 2024-02-02)
Field: Materials Science — Materials Chemistry

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials With the development of electronic structure theory, a new class of materials—quantum ones—has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the framework of modern density functional theory, and indeed, more advanced post-mean-field theory methods are needed. Motivated by this, herein, we develop a fundamental understanding of such complex materials using the example of paramagnetic YNiO3, which is experimentally known to exhibit metal-to-insulator phase transition. We show that this material has a temperature-dependent distribution of local motifs. Thus, while at low temperatures, YNiO3 has distinct structural disproportionation with the formation of large and small octahedra, as the temperature increases, this disproportionation is suppressed. We also explain the paramagnetic monoclinic to paramagnetic orthorhombic phase transition within the double-well to single-well energy profile, predicting the variation in the corresponding energy profile as a function of octahedral size distribution. In this way, we demonstrate a fundamental understanding of structural phase transitions in quantum materials, giving insights into how they can be used for different applications and what minimum level of theory is needed to describe such types of complex materials at finite temperatures. Disproportionation ; Paramagnetism ; Materials science ; Condensed matter physics ; Chemistry ; Chemical physics ; Physics ; Organic chemistry ; Catalysis Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: Caroline Smith Lewin | Olivier Herbinet | Frédérique Battin‐Leclerc | Luc–Sy Tran | Guillaume Vanhove | Jérémy Bourgalais
Source: Energy & Fuels (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Enhancing 1-Hexene Reactivity Under Inhibitive Temperatures Using Ozone This research delved into the oxidation chemistry of 1-hexene with and without the addition of O3 within a 350–800 K temperature range using a near-atmospheric pressure jet-stirred reactor. Via gas chromatography and mass spectrometry, the products were identified, revealing O3’s ability to enhance fuel oxidation and enabling significant conversion in typically inhibitive conditions (below 500 K and above 700 K). Due to the addition of O3, efficient fuel conversion is observed at the lowest temperatures, while a significant fuel reactivity persists in the high temperature zone, where the negative temperature coefficient behavior is almost fully suppressed. The addition of O3 induces an increased production of aldehydes (formaldehyde, acetaldehyde, propanal, butanal, and pentanal) and acids (pentanoic acid) at the lowest temperatures and amplifies the formation of several products (CO2, CO, butene, butyl-oxirane, 2-butanone, ethylene, methanol, ethanol, furan, acrolein, acetone, propene, butadiene, methyloxirane, ethyloxirane, pentane, and methylvinylketone) at higher temperatures. A significant concentration of ketohydroperoxides is also formed below 500 K. Our experimental findings, compared to the simulations of an updated kinetic model, suggest that ozonolysis at low temperatures and the interaction of O atoms from the thermal decomposition of O3 with oxidation products at high temperature are responsible for the fuel conversion enhancement by enriching the radical pool. The implications of this study spanning both combustion and atmospheric chemistry domains show that the incorporation of O3 promises enhanced combustion fuel efficiency and strengthens its potential in optimizing fuel blends, pioneering combustion strategies, and controlling pollution. 1-Hexene ; Ozone ; Reactivity (psychology) ; Hexene ; Chemistry ; Environmental chemistry ; Environmental science ; Catalysis ; Organic chemistry ; Ethylene Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies ; Catalysis and Oxidation Reactions
Authors: Adrián Villalta‐Cerdas | David E. Thompson | Steven Hegwood
Source: 2021 ASEE Virtual Annual Conference Content Access Proceedings (article, 2024-02-20)
Field: Chemistry — Physical and Theoretical Chemistry

Integration of Research-based Strategies and Instructional Design: Creating Significant Learning Experiences in a Chemistry Bridge Course Integration of Bridge (graph theory) ; Computer science ; Course (navigation) ; Instructional design ; Mathematics education ; Knowledge management ; Engineering ; Multimedia ; Psychology Various Chemistry Research Topics ; Innovative Teaching and Learning Methods ; Innovative Teaching Methods
Authors: Henry H. Mattingly | Keita Kamino | Rafaela Kottou | Jude Ong | Thierry Emonet | Benjamin B. Machta
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-07-13)
Field: Chemistry — Physical and Theoretical Chemistry

<i>E. coli</i> do not count single molecules Organisms use specialized sensors to measure their environments, but the fundamental principles that determine their accuracy remain largely unknown. In <i>Escherichia coli</i> chemotaxis, we previously found that gradient-climbing speed is bounded by the amount of information that cells acquire from their environment, and that <i>E. coli</i> operate near this bound. However, it remains unclear what prevents them from acquiring more information. Past work argued that <i>E. coli</i>'s chemosensing is limited by the physics of molecules stochastically arriving at cells' receptors, without direct evidence. Here, we show instead that <i>E. coli</i> are far from this physical limit. To show this, we develop a theoretical approach that uses information rates to quantify how accurately behaviorally-relevant signals can be estimated from available observations: molecule arrivals for the physical limit; chemotaxis signaling activity for <i>E. coli</i>. Measuring these information rates in single-cell experiments across multiple background concentrations, we find that <i>E. coli</i> encode two orders of magnitude less information than the physical limit. Thus, <i>E. coli</i> chemosensing is limited by internal noise in signal processing rather than the physics of molecule diffusion, motivating investigation of what specific physical and biological constraints shaped the evolution of this prototypical sensory system. Chemistry ; Molecule ; Organic chemistry thermodynamics and calorimetric analyses ; Evolution and Genetic Dynamics ; Advanced Thermodynamics and Statistical Mechanics
Authors: Giovanni Angiulli | Mario Versaci | Salvatore Calcagno | Paolo Di Barba
Source: Sensors (article, 2024-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analytic Continuation, Phase Unwrapping, and Retrieval of the Refractive Index of Metamaterials from S-Parameters The heuristic homogenization approach is intensively employed to characterize electromagnetic metamaterials (MMs). The effective parameters are extracted within this framework using the Nicolson-Ross-Weir (NRW) method. Special attention must be devoted to handling this procedure because of the branch ambiguity issue affecting it, i.e., the lack of uniqueness in the evaluation of the effective refractive index neff rooted in the use of the multivalued complex logarithm to invert the Airy-Fresnel relation. Over the years, several techniques based on the phase-unwrapping approach have been introduced, but without any theoretical justification. In this paper, we aim to clarify the theoretical connection between the phase unwrapping method and the analytic continuation theory framework. Furthermore, three-phase-unwrapping approaches, which descend directly from the theory we discussed, are compared to identify which approach is best suited to reconstruct the complex refractive index of metamaterials when the NRW method is applicable. Continuation ; Metamaterial ; Refractive index ; Computer science ; Logarithm ; Ambiguity ; Uniqueness ; Homogenization (climate) ; Algorithm ; Calculus (dental) ; Mathematics ; Optics ; Mathematical analysis ; Physics Metamaterials and Metasurfaces Applications ; Electromagnetic Scattering and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Anastassios Skarlatos | Benjamin Ducharne
Source: Journal of Magnetism and Magnetic Materials (article, 2024-01-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Combination of hysteresis models for accuracy improvement and stabilised electromagnetic calculations Hysteresis ; Interpolation (computer graphics) ; Plane (geometry) ; Field (mathematics) ; Magnetic hysteresis ; Electromagnetic field ; Computer science ; Statistical physics ; Computational physics ; Physics ; Applied mathematics ; Magnetic field ; Condensed matter physics ; Classical mechanics ; Mathematics ; Magnetization ; Geometry ; Quantum mechanics Magnetic Properties and Applications ; Non-Destructive Testing Techniques ; Magnetic properties of thin films
Authors: A. Gupta | Divyansh Mittal | Ojsi Goel | Shikhar Krishn Jha
Source: Journal of Materials Science (article, 2024-07-25)
Field: Materials Science — Materials Chemistry

Natural language processing algorithms for domain-specific data extraction in material science: Reseractor Extraction (chemistry) ; Materials science ; Solid mechanics ; Algorithm ; Materials processing ; Domain (mathematical analysis) ; Data extraction ; Information extraction ; Computer science ; Natural language processing ; Mathematics ; Process engineering ; MEDLINE ; Composite material ; Engineering ; Biology ; Chromatography Machine Learning in Materials Science ; Topic Modeling
Authors: Chonghuan Zhang | Qianghua Lin | Biwei Zhu | Haopeng Yang | Xiao Lian | Hao Deng | Jiajun Zheng | Kuangbiao Liao
Source: arXiv (Cornell University) (preprint, 2024-06-07)
Field: Materials Science — Materials Chemistry

SynAsk: Unleashing the Power of Large Language Models in Organic Synthesis The field of natural language processing (NLP) has witnessed a transformative shift with the emergence of large language models (LLMs), revolutionizing various language tasks and applications, and the integration of LLM into specialized domains enhances their capabilities for domain-specific applications. Notably, NLP has made significant strides in organic chemistry, particularly in predicting synthetic tasks, paving the way for the development of LLMs tailored to the organic chemistry field. In this work, we introduce SynAsk, a comprehensive organic chemistry domain-specific LLM platform developed by AIChemEco Inc. By finetuning an LLM with domain-specific data and integrating it with a chain of thought approach, SynAsk seamlessly accesses our knowledge base and advanced chemistry tools in a question-and-answer format. This includes functionalities such as a basic chemistry knowledge base, molecular information retrieval, reaction performance prediction, retrosynthesis prediction, chemical literature acquisition, and more. This novel methodology synergizes fine-tuning techniques with external resource integration, resulting in an organic chemistry-specific model poised to facilitate research and discovery in the field. Accessible via http://synask.aichemeco.com, SynAsk represents a significant advancement in leveraging NLP for synthetic applications. Power (physics) ; Computer science ; Physics Machine Learning in Materials Science
Authors: Robert W. Schmidt | Freek Ariese | Nematollah Omidikia
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2024-07-24)
Field: Chemistry — Analytical Chemistry

A comparison of multivariate curve resolution with endmember extraction methods in hyperspectral Raman imaging Hyperspectral Raman imaging not only offers spectroscopic fingerprints but also reveals morphological information such as spatial distributions in an analytical sample. However, the spectrum-per-pixel nature of hyperspectral imaging (HSI) results in a vast amount of data. Furthermore, HSI often requires pre- and post-processing steps to extract valuable chemical information. To derive pure spectral signatures and concentration abundance maps of the active spectroscopic compounds, both endmember extraction (EX) and Multivariate Curve Resolution (MCR) techniques are widely employed. The objective of this study is to carry out a systematic investigation based on Raman mapping datasets to highlight the similarities and differences between these two approaches in retrieving pure variables, and ultimately provide guidelines for pure variable extraction. Numerical simulations and Raman mapping experiments on a mixture of pharmaceutical powders and on a layered plastic foil sample were conducted to underscore the distinctions between MCR and EX algorithms (in particular Vertex Component Analysis, VCA) and their outputs. Both methods were found to perform well if the dataset contains pure pixels for each of the individual components. However, in cases where such pure pixels do not exist, only MCR was found to be capable of extracting the pure component spectra. Endmember ; Hyperspectral imaging ; Principal component analysis ; Chemical imaging ; Pattern recognition (psychology) ; Pixel ; Artificial intelligence ; Raman spectroscopy ; Multivariate statistics ; Chemistry ; Sample (material) ; Biological system ; Remote sensing ; Computer science ; Chromatography ; Optics ; Geology ; Physics ; Machine learning Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: D. Stanco | Dorelia Lipsa | Alessia Bogni | Susanne Bremer‐Hoffmann | Laure‐Alix Clerbaux
Source: Frontiers in Toxicology (article, 2024-12-24)
Field: Materials Science — Materials Chemistry

An Adverse Outcome Pathway for food nanomaterial-induced intestinal barrier disruption The collection of existing scientific evidence supporting our AOP linking NM uptake to intestinal barrier impairments allowed us to highlight current evidence gaps and data inconsistencies. These inconsistencies could be associated with the variety of stressors, biological systems, and key event (KE)-related assays used in different studies. This underscores the need for further harmonized methodologies and the production of mechanistic evidence for the safety regulatory assessment of NMs in the food sector. Adverse Outcome Pathway ; Endocytic cycle ; Ingestion ; Nanocellulose ; Toxicity ; Biology ; Chemistry ; Medicine ; Endocytosis ; Cell ; Computational biology ; Biochemistry ; Internal medicine Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Trace Elements in Health
Authors: Alejandro Enríquez‐Cabrera | Xinyu Yang | Seyed Ehsan Alavi | Lionel Salmon | Azzedine Bousseksou
Source: ACS Applied Polymer Materials (article, 2024-07-19)
Field: Materials Science — Polymers and Plastics

Self-Healing Composite Polymers Based on Spin Crossover Materials for Multidirectional Preprogrammed Actuation A dimethylglyoxime–urethane-based self-healing polyurethane elastomer with a distinct two-phase morphology combining high extensibility (>500%), a high Young’s modulus (40 MPa), and a high healing efficiency based on dual dynamic bonds at room temperature was obtained. Such a polymer was used for fabrication by blade casting and/or self-healing bilayer actuators incorporating a composite layer formed by anisometric spin crossover particles presenting anisotropic volume change and showing large transformation strain above room temperature. Thus, the self-healing polymer, generally used for damage reparation, is also useful for the shaping of the bilayer composite actuator as well as to guide its preprogrammed motion. Materials science ; Composite number ; Bilayer ; Elastomer ; Polymer ; Composite material ; Actuator ; Fabrication ; Phase (matter) ; Casting ; Nanotechnology ; Membrane ; Chemistry ; Computer science Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Polymer Surface Interaction Studies