jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Allison J. Selinger | Joana Krämer | Eric Poarch | Dennis K. Hore | Frank Biedermann | Fraser Hof
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Mixed host co-assembled systems for broad-scope analyte sensing Here we report a systems chemistry oriented approach for developing information-rich mixed host chemosensors. We show that co-assembling macrocyclic hosts from different classes, DimerDye sulfonatocalix[4]arenes and cucurbit[<i>n</i>]urils, effectively increases the scope of analyte binding interactions and therefore, sensory outputs. This simple dynamic strategy exploits cross-reactive noncovalent host-host complexation interactions while integrating a reporter dye, thereby producing emergent photophysical responses when an analyte interacts with either host. We first demonstrate the advantages of mixed host co-assembled chemosensors through an increased detection range of hydrophobic, cationic, neutral, and anionic drugs. We then implement mixed host sensors in an array-based platform for the differentiation of illicit drugs, including cannabinoids, benzodiazepine analogs, opiates, anesthetics, amphetamine, and common adulterating substances. Finally, the potential of this approach is applied to profiling real-world multi-component illicit street drug samples, proving to be more effective than classical sensor arrays. Scope (computer science) ; Analyte ; Host (biology) ; Nanotechnology ; Combinatorial chemistry ; Chemistry ; Computer science ; Materials science ; Chromatography ; Biology ; Ecology Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Andrea Jokisaari | Stephen Taller | Yiren Chen | Wei‐Ying Chen | Rongjie Song
Source: Progress in Nuclear Energy (article, 2024-11-14)
Field: Materials Science — Materials Chemistry

Promoting regulatory acceptance of combined ion and neutron irradiation testing of nuclear reactor materials: Modeling and software considerations Nuclear engineering ; Neutron ; Materials science ; Nuclear physics ; Computer science ; Radiochemistry ; Physics ; Chemistry Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Cem Kıncal | Nuri Solak
Source: Nanomaterials (article, 2024-05-19)
Field: Materials Science — Materials Chemistry

Controlling Thermoelectric Properties of Laser-Induced Graphene on Polyimide In the field of wearable thermoelectric generators, graphene-based materials have attracted attention as suitable candidates due to their low material costs and tunable electronic properties. However, their high thermal conductivity poses significant challenges. Low thermal conductivity due to porous structure of the laser-induced graphene, combined with its affordability and scalability, positions it as a promising candidate for thermoelectric applications. In this study, thermoelectric properties of the laser-induced graphene (LIG) on polyimide and their dependence on structural modifications of LIG were investigated. Furthermore, it was shown that increasing the laser scribing power on polyimide results in larger graphene flakes and a higher degree of graphitization. Electrical conductivity measurements indicated an increase with increasing laser power, due to a higher degree of graphitization, which enhances charge carrier mobility. Our findings reveal that LIG exhibits p-type semiconducting behavior, characterized by a positive Seebeck coefficient. It was shown that increasing laser power increased the Seebeck coefficient and electrical conductivity simultaneously, which is attributed to a charge carrier energy filtering effect arising from structures occurred on the graphene flakes. Moreover, the porous structure of LIG contributes to its relatively low thermal conductivity, ranging between 0.6 W/m·K and 0.85 W/m·K, which enhances the thermoelectric performance of LIG. It has been observed that with increasing laser power, the figure of merit for laser-induced graphene can be enhanced by nearly 10 times, which holds promising applications for laser-induced graphene due to the tunability of its thermoelectric performance by changing laser parameters. Materials science ; Graphene ; Seebeck coefficient ; Thermoelectric effect ; Thermal conductivity ; Polyimide ; Optoelectronics ; Laser power scaling ; Laser ; Thermoelectric materials ; Figure of merit ; Thermoelectric generator ; Charge carrier ; Composite material ; Nanotechnology ; Optics ; Thermodynamics ; Layer (electronics) Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: Andrea Maio | Roberto Scaffaro
Source: Composites Part A Applied Science and Manufacturing (article, 2024-02-17)
Field: Materials Science — Polymers and Plastics

Multifunctional green composites based on plasma-activated and GO-coated dwarf palm fibers Materials science ; Composite material ; Coating ; Graphene ; Ultimate tensile strength ; Fiber ; Oxide ; Composite number Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies ; Advanced Cellulose Research Studies
Authors: Priyanka Gupta | B Rajalakshmi | Ginni Nijhawan | Ankita Awasthi | Praveen Praveen | Lalit Kumar Tyagi | Raghad Ahmed Hussien
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Ceramics and Composites

RETRACTED: High-Temperature Mechanical Characterization of Materials for Extreme Environments This proceeding volume has been retracted from the publication because we found some solid reasons to believe that it has infringed our integrity criteria and now presents a risk for our journal and scholarly science in general. Different types of malpractice are involved, in particular citation manipulation and inappropriate references. We are extremely concerned by such malpractice which considerably impacts the image of our title and our Publisher’s reputation. For further details, please refer to our publishing ethics policies . If you have any questions, please contact us at contact@webofconferences.org See the retraction notice E3S Web of Conferences 505 , 00001 (2024), https://doi.org/10.1051/e3sconf/202450500001 Characterization (materials science) ; Materials science ; Extreme environment ; Geology ; Nanotechnology Advanced ceramic materials synthesis ; Advanced materials and composites ; Thermal properties of materials
Authors: Kazuto Akagi | Hisashi Naito | Takafumi Saikawa | Motoko Kotani | Hirofumi Yoshikawa
Source: Scientific Reports (article, 2024-05-26)
Field: Chemistry — Inorganic Chemistry

Linear regression model for metal–organic frameworks with CO2 adsorption based on topological data analysis Metal-organic frameworks (MOFs), self-assembled porous materials synthesized from metal ions and organic ligands, are promising candidates for the direct capture of CO<sub>2</sub> from the atmosphere. In this work, we developed a regression model to predict the optimal component of the MOF that governs the amount of CO<sub>2</sub> adsorption per volume based on experimentally observed adsorption and structure data combined with MOF adsorption sites. The structural descriptors were generated by topological data analysis with persistence diagrams, an advanced mathematical method for quantifying the rings and cavities within the MOF. This enables us to analyze direct effects and significance of the geometric structure of the MOF on the efficiency of CO<sub>2</sub> adsorption in a novel way. The proposed approach is proved to be highly correlated with experimental data and thus offers an effective screening tool for MOFs with optimized structures. Adsorption ; Linear regression ; Metal-organic framework ; Regression analysis ; Topological data analysis ; Regression ; Computer science ; Linear model ; Topology (electrical circuits) ; Data mining ; Biological system ; Chemistry ; Mathematics ; Statistics ; Machine learning ; Biology ; Physical chemistry ; Algorithm Metal-Organic Frameworks: Synthesis and Applications ; Hydrocarbon exploration and reservoir analysis ; Zeolite Catalysis and Synthesis
Authors: Achille Lambrecht | Guido Ori | Carlo Massobrio | Mauro Boero | Évelyne Martin | ADynMat consortium
Source: The Journal of Chemical Physics (article, 2024-03-05)
Field: Materials Science — Materials Chemistry

Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics First-principles molecular dynamics combined with the approach-to-equilibrium molecular dynamics methodology is employed to calculate the thermal conductivity of non-stoichiometric amorphous SiN. This is achieved by implementing thermal transients in five distinct models of different sizes along the direction of the heat transport. Such models have identical structural features and are representative of the same material, thereby allowing for a reliable analysis of thermal conductivity trends as a function of the relevant cell dimension. In line with the known physical law of heat propagation at short scale, the thermal conductivity increases in size with the direction of heat transport. The observed behavior is rationalized accounting for previous results on crystalline and amorphous materials, thus providing a unified description holding for a large class of materials and spanning a wide range of heat propagation lengths. Thermal conductivity ; Amorphous solid ; Molecular dynamics ; Thermal conduction ; Materials science ; Thermal ; Range (aeronautics) ; Scale (ratio) ; Thermodynamics ; Statistical physics ; Physics ; Chemistry ; Computational chemistry ; Composite material ; Crystallography Diamond and Carbon-based Materials Research ; Thermal properties of materials ; Graphene research and applications
Authors: Minja Miličić Lazić | Dijana Mitić | Katarina Radović | Igor Đorđević | Peter Majerič | Rebeka Rudolf | Branimir Grgur
Source: Metals (article, 2024-01-11)
Field: Materials Science — Materials Chemistry

Corrosion Behavior of Nickel–Titanium Continuous-Casted Alloys Variations in the corrosion behavior of biomedical NiTi alloys in Cl− containing and acidic environments present a problem with their biological implantation. The objective of this research was to evaluate the synergy of the microstructure, the corrosion behavior, and the biocompatibility of novel continuous-cast NiTi alloys and to compare them with commercial NiTi alloys. The two alloys have a practically identical nominal chemical composition, but they differ in production technology. The continuous casting technology involved vacuum induction melting of the basic components and vertical continuous casting, while the commercial NiTi alloy was produced through a process of casting, hot rolling, and forming into square shapes. The microstructure was revealed to determine the surface area and size of grains. The corrosion of a commercial nickel–titanium alloy and one prepared by a novel continuous casting method in acidic and chloride-containing solutions was studied via analytical and electrochemical tests. Localized corrosion characteristics related to oxide properties, when exposed to 9 g L−1 NaCl solution, were examined with focused ion beam analysis and subsequent microchemical analysis of the formed corrosive products. Corrosion potential over time and the oxide film resistance were analyzed using linear polarization measurements. To obtain a preliminary estimate of biocompatibility, human fibroblast cells were used in indirect contact, i.e., alloy conditioning medium. The continuous casting method resulted in a reduction in the average grain size in comparison to the commercial sample and better corrosion stability of the sample in an acidic environment. Also, in a solution of 9 g L−1 NaCl the commercial sample showed high values for the corrosion current density (jcorr = 6 μA cm−2), which indicated low corrosion resistance, while the continuous casting sample possessed much better corrosion stability and lower values for the corrosion current density (jcorr = 0.2 μA cm−2). In line with that, elemental analysis of the corroded surfaces showed higher Cl− ion deposition over the surface layer of the commercial sample, suggesting local oxide breakdown. Moreover, NiTicc reached a value three times higher for polarization resistance (Rp = 270 kΩ cm2) over time in comparison to the commercial sample (Rp~100 kΩ cm2). Biocompatibility evaluation showed that human fibroblast cells exhibited altered metabolic activity. An MTT assay showed that cells’ mitochondrial activity dropped below that of control cells in the presence of both materials’ supernatants. Corrosion ; Materials science ; Metallurgy ; Nickel titanium ; Microstructure ; Biocompatibility ; Alloy ; Casting ; Oxide ; Titanium alloy ; Shape-memory alloy Titanium Alloys Microstructure and Properties ; Shape Memory Alloy Transformations ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Jérôme Rey | Michaël Badawi | Dario Rocca | Céline Chizallet | Tomáš Bučko
Source: Catalysis Science & Technology (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites Thanks to Machine Learning Perturbation Theory, a combination of AIMD with RPA was made to accurately predict the activation energy of alkene isomerization into Brønsted acidic zeolite. Isomerization ; Alkene ; Zeolite ; Catalysis ; Perturbation theory (quantum mechanics) ; Chemistry ; Computational chemistry ; Perturbation (astronomy) ; Photochemistry ; Organic chemistry ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis ; Electrocatalysts for Energy Conversion
Authors: Binduja Mohan | Yui Sasaki | Tsuyoshi Minami
Source: Smart Molecules (review, 2024-06-01)
Field: Chemistry — Spectroscopy

Strategy for pattern recognition‐driven optical chemosensing based on polythiophene Polythiophenes (PTs) with flexible backbones possess inherent polymer behaviors, including molecular wire effects and dynamic structural changes in π-conjugated systems. The chemical sensing at the functionalized side chains can manipulate such polymer characteristics, resulting in various optical patterns depending on the analyte structures and their concentrations. The unique optical patterns derived from polymer properties contribute to group categorization over a wide concentration range for pattern recognition. This review aims to provide a concise overview of the potential of PT chemosensor arrays using actual sensing examples in environmental monitoring, medical diagnostics, and food analysis. Furthermore, this review summarizes the methodologies that use polymer gels to realize practical chemosensor array chips for onsite analysis. Polythiophene ; Polymer ; Analyte ; Molecular recognition ; Conjugated system ; Categorization ; Materials science ; Nanotechnology ; Computer science ; Conductive polymer ; Chemistry ; Molecule ; Artificial intelligence ; Organic chemistry ; Chromatography Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Advanced Chemical Sensor Technologies
Authors: Adam Olejniczak | Yury P. Rakovich | Victor Krivenkov
Source: Materials for Quantum Technology (article, 2024-08-05)
Field: Materials Science — Materials Chemistry

Advancements and challenges in plasmon-exciton quantum emitters based on colloidal quantum dots and perovskite nanocrystals Abstract The Nobel Prizes in Physics (2022) and Chemistry (2023) heralded the recognition of quantum information science and the synthesis of quantum dots (QDs), respectively. This acknowledgment has propelled colloidal QDs and perovskite nanocrystals to the forefront of quantum technologies. Their distinct emission properties, facilitating the efficient generation of both single photons and photon pairs, render them particularly captivating. Moreover, their adaptability to diverse structures, ranging from traditional electronics to nanopatterned frameworks, underscores their pivotal role in shaping quantum technologies. Despite notable strides in synthesis, certain properties require refinement for enhanced applicability in quantum information, encompassing emission brightness, stability, single-photon indistinguishability, and entanglement fidelity of photon pairs. Here we offer an overview of recent achievements in plasmon-exciton quantum emitters (QEs) based on luminescent semiconductor nanocrystals. Emphasizing the utilization of the light-matter coupling phenomenon, we explore how this interaction enables the manipulation of quantum properties without altering the chemical structure of the emitters. This approach addresses critical aspects for quantum information applications, offering precise control over emission rate, intensity, and energy. The development of these hybrid systems represents a significant stride forward, demonstrating their potential to overcome existing challenges and advance the integration of QEs into cutting-edge quantum technology applications. Quantum dot ; Nanocrystal ; Photon ; Nanotechnology ; Quantum information science ; Quantum ; Quantum technology ; Quantum entanglement ; Physics ; Materials science ; Optoelectronics ; Open quantum system ; Quantum mechanics Quantum Dots Synthesis And Properties ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications
Authors: Timothy Michael Carter Leshuk | Zachary W. Young | Bradley Wilson | Zi Qi Chen | Danielle Smith | Greg Lazaris | Mary Gopanchuk | Sean McLay | Corin Seelemann | Theo Paradis | Asfaw Bekele | Rodney Guest | Hafez Massara | Todd R. White | Warren Zubot | Daniel J. Letinski | Aaron D. Redman | D. Grant Allen | Frank Gu
Source: ACS ES&T Water (article, 2024-02-23)
Field: Chemistry — Analytical Chemistry

A Light Touch: Solar Photocatalysis Detoxifies Oil Sands Process-Affected Waters Prior to Significant Treatment of Naphthenic Acids Environmental reclamation of Canada's oil sands tailings ponds is among the single largest water treatment challenges globally. The toxicity of oil sands process-affected water (OSPW) has been associated with its dissolved organics, a complex mixture of naphthenic acid fraction components (NAFCs). Here, we evaluated solar treatment with buoyant photocatalysts (BPCs) as a passive advanced oxidation process (P-AOP) for OSPW remediation. Photocatalysis fully degraded naphthenic acids (NAs) and acid extractable organics (AEO) in 3 different OSPW samples. However, classical NAs and AEO, traditionally considered among the principal toxicants in OSPW, were not correlated with OSPW toxicity herein. Instead, nontarget petroleomic analysis revealed that low-polarity organosulfur compounds, composing <10% of the total AEO, apparently accounted for the majority of waters' toxicity to fish, as described by a model of tissue partitioning. These findings have implications for OSPW release, for which a less extensive but more selective treatment may be required than previously expected. Oil sands ; Naphthenic acid ; Tailings ; Environmental remediation ; Photocatalysis ; Environmental chemistry ; Toxicity ; Chemistry ; Pulp and paper industry ; Environmental science ; Contamination ; Organic chemistry ; Ecology ; Biology ; Materials science ; Catalysis ; Asphalt Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Edgar Mauricio Santos-Ventura | Marcos Alfredo Escalante-Álvarez | Rubén González‐Núñez | Marianelly Esquivel | Belkis Sulbarán-Rangel
Source: Journal of Composites Science (article, 2024-03-29)
Field: Materials Science — Biomaterials

Polypropylene Composites Reinforced with Lignocellulose Nanocrystals of Corncob: Thermal and Mechanical Properties Composites based on recycled polypropylene (PP) reinforced with cellulose nanocrystals whit lignin corncob were prepared. The effect of the ratio composites prepared via a compression molding process on the mechanical and thermal properties was analyzed. Corncobs is a little-used agroindustrial residue with a high cellulose content. The corncob was milled and then delignified via the organosolve process in order to get the cellulose unbleached. An acid hydrolysis process was then carried out to obtain lignocellulose nanocrystals (LCNCs). Subsequently, LCNC/PP composites were obtained via termocompression molding using different concentrations of LCNC (0, 0.5, 1 and 2% by weight) previously mixed via extrusion. The residual lignin present in the LCNCs improved the compatibility between the reinforcement and the PP matrix. This was evidenced by the increase in mechanical properties and the stabilization of thermal properties. The results of the mechanical tests showed that the LCNC increases the tensile and flexural modules and strength with respect to neat PP. Composites with 2% of LCNC showed an increase of 36% and 43% in modulus and tensile strength, respectively, while the flexural modulus and strength increased by 7.6%. By using reinforcements of natural and residual origin (corncob) and improving the properties of recycled polymers, their reuse will increase, and this can lead to reducing waste in the environment. Corncob ; Polypropylene ; Materials science ; Composite material ; Nanocrystal ; Thermal ; Chemistry ; Nanotechnology ; Raw material Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: Peng Xu | Lixia Fu | Yongfei Pan | Dongquan Chen | Songmei Yang | Ranbing Yang
Source: Bulletin of the National Research Centre/Bulletin of the National Research Center (article, 2024-08-30)
Field: Chemistry — Analytical Chemistry

Identification of maize seed vigor based on hyperspectral imaging and deep learning Abstract Background Seed vigor identification is critical to guaranteeing the quality and yield of maize. Although seeds with impaired vigor may germinate under normal conditions, planting under unfavorable conditions makes it difficult to produce healthy plants. Therefore, non-destructive and rapid detection of seed vigor using hyperspectral imaging (HSI) technology is crucial for improving crop production efficiency. Methods Hyperspectral images of maize seeds were acquired employing the HSI system, the original spectra were preprocessed using Savitzky–Golay smoothing and multiplicative scatter correction, and the feature wavelengths were extracted using the successive projections algorithm (SPA). Discriminant models were constructed based on support vector machine (SVM), random forest, artificial neural network (ANN), and convolutional neural network (CNN-DC). Results The results showed that SVM, ANN, and CNN-DC could discriminate well between maize seeds with different vigor levels, and their accuracy rate was over 70%. The SPA algorithm showed that the RMSE value achieved a minimum of 0.3406, while the number of variables was 49. The CNN-DC model outperformed the other models, which reached the highest accuracy of 92.06%. This study demonstrates that DL combined with HSI has excellent potential for identifying seed vigor. Conclusions This study shows that the proposed method has excellent results for hyperspectral image data processing and can accurately identify maize seed vigor. Hyperspectral imaging ; Identification (biology) ; Agronomy ; Artificial intelligence ; Biology ; Agroforestry ; Computer science ; Botany Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Spectroscopy Techniques in Biomedical and Chemical Research