jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sakshi Yadav | Xiang Ma | Joshua A. Hammons | Sebastian T. Mergelsberg | Bradley Harris | Thomas Ferron | Wenchao Yang | Wenhao Zhou | Renyu Zheng | Shuai Zhang | Benjamin A. Legg | T. van Buuren | Marcel D. Baer | Chun‐Long Chen | Jinhui Tao | James J. De Yoreo
Source: ACS Nano (article, 2024-01-12)
Field: Materials Science — Biomaterials

Influence of Peptoid Sequence on the Mechanisms and Kinetics of 2D Assembly Two-dimensional (2D) materials have attracted intense interest due to their potential for applications in fields ranging from chemical sensing to catalysis, energy storage, and biomedicine. Recently, peptoids, a class of biomimetic sequence-defined polymers, have been found to self-assemble into 2D crystalline sheets that exhibit unusual properties, such as high chemical stability and the ability to self-repair. The structure of a peptoid is close to that of a peptide except that the side chains are appended to the amide nitrogen rather than the α carbon. In this study, we investigated the effect of peptoid sequence on the mechanism and kinetics of 2D assembly on mica surfaces using <i>in situ</i> AFM and time-resolved X-ray scattering. We explored three distinct peptoid sequences that are amphiphilic in nature with hydrophobic and hydrophilic blocks and are known to self-assemble into 2D sheets. The results show that their assembly on mica starts with deposition of aggregates that spread to establish 2D islands, which then grow by attachment of peptoids, either monomers or unresolvable small oligomers, following well-known laws of crystal step advancement. Extraction of the solubility and kinetic coefficient from the dependence of the growth rate on peptoid concentration reveals striking differences between the sequences. The sequence with the slowest growth rate in bulk and with the highest solubility shows almost no detachment; i.e., once a growth unit attaches to the island edge, there is almost no probability of detaching. Furthermore, a peptoid sequence with a hydrophobic tail conjugated to the final carboxyl residue in the hydrophilic block has enhanced hydrophobic interactions and exhibits rapid assembly both in the bulk and on mica. These assembly outcomes suggest that, while the π-π interactions between adjacent hydrophobic blocks play a major role in peptoid assembly, sequence details, particularly the location of charged groups, as well as interaction with the underlying substrate can significantly alter the thermodynamic stability and assembly kinetics. Peptoid ; Chemistry ; Mica ; Solubility ; Sequence (biology) ; Polymer ; Kinetics ; Peptide ; Nanotechnology ; Crystallography ; Chemical engineering ; Materials science ; Organic chemistry Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Emmanuel Israel Edache | Adamu Uzairu | Paul Andrew Mamza | Gideon Adamu Shallangwa | Muhammad Tukur Ibrahim
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2024-04-05)
Field: Chemistry — Organic Chemistry

DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease Natural bond orbital ; Isoindole ; Docking (animal) ; Computational chemistry ; Chemistry ; Materials science ; Stereochemistry ; Density functional theory ; Medicine Synthesis and biological activity ; Nonlinear Optical Materials Research ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Rebecca Serna-García | Maria Silvia Morlino | Luca Bucci | Filippo Savio | Lorenzo Favaro | Tomas Morosinotto | A. Seco | A. Bouzas | Stefano Campanaro | Laura Treu
Source: Bioresource Technology (article, 2024-03-07)
Field: Materials Science — Biomaterials

Biological carbon capture from biogas streams: Insights into Cupriavidus necator autotrophic growth and transcriptional profile Recycling carbon-rich wastes into high-value platform chemicals through biological processes provides a sustainable alternative to petrochemicals. Cupriavidus necator, known for converting carbon dioxide (CO<sub>2</sub>) into polyhydroxyalkanoates (PHA) was studied for the first time using biogas streams as the sole carbon source. The bacterium efficiently consumed biogenic CO<sub>2</sub> from raw biogas with methane at high concentrations (50%) proving non-toxic. Continuous addition of H<sub>2</sub> and O<sub>2</sub> enabled growth trends comparable to glucose-based heterotrophic growth. Transcriptomic analysis revealed CO<sub>2</sub>-adaptated cultures exhibited upregulation of hydrogenases and Calvin cycle enzymes, as well as genes related to electron transport, nutrient uptake, and glyoxylate cycle. Non-adapted samples displayed activation of stress response mechanisms, suggesting potential lags in large-scale processes. These findings showcase the setting of growth parameters for a pioneering biological biogas upgrading strategy, emphasizing the importance of inoculum adaptation for autotrophic growth and providing potential targets for genetic engineering to push PHA yields in future applications. Cupriavidus necator ; Biogas ; Autotroph ; Polyhydroxyalkanoates ; Fermentation ; Raw material ; Isocitrate lyase ; Food science ; Chemistry ; Biology ; Pulp and paper industry ; Biotechnology ; Glyoxylate cycle ; Bacteria ; Biochemistry ; Enzyme ; Ecology biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Microbial metabolism and enzyme function
Authors: Wenlong Dong | Run Hong | Jinfang Yao | Dongyang Wang | Yan Liang | Bingbing Qiu | Huaqiang Chu
Source: Carbon Neutrality (article, 2024-10-31)
Field: Chemistry — Organic Chemistry

Soot formation and laminar combustion characteristics of anisole: ReaxFF MD simulation and kinetic analysis Abstract The application of biomass energy is one of the important ways to achieve carbon neutrality and deal with global warming. The study on the combustion mechanism of anisole, an oxygen-containing fuel, is helpful for biofuel large-scale application. In this study, the soot formation and laminar combustion characteristics of anisole were analyzed by reactive force field molecular dynamics (ReaxFF MD) and kinetic simulation, respectively. ReaxFF MD simulation studies had shown that soot formation of anisole combustion occurred in three stages, stage 1 (0–1 ns), stage 2 (1–2.5 ns), stage 3 (2.5–6 ns). The three stages represented the pyrolysis of the fuel, the developmental stage of the soot, and the graphitization stage of the soot, respectively. During the combustion of anisole, primary mechanisms for the soot formation were as follows: H-abstraction-C 2 H 2 -addition, carbon-addition-hydrogen-addition, internal ring formation and long carbon chain link. The formation of soot graphitization exhibited different morphologically behaviors: from flakes to onions to spheres with fewer branched chains. From the study of the laminar combustion characteristics of anisole, it can be found that the laminar burning velocities increased along with the increase of temperature, while the opposite trend was shown along with the increase of pressure. The sensitivity coefficient of naphthalene, the main soot precursor, revealed that the main promotional reactions for soot formation were R5 (O 2 + H &lt; = &gt; O + OH), R36 (CO + OH &lt; = &gt; CO 2 + H). Anisole ; ReaxFF ; Laminar flow ; Soot ; Combustion ; Kinetic energy ; Materials science ; Chemical engineering ; Thermodynamics ; Chemistry ; Molecular dynamics ; Physical chemistry ; Computational chemistry ; Organic chemistry ; Engineering ; Physics ; Classical mechanics ; Catalysis Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Energetic Materials and Combustion
Authors: Andreea Maria Iordache | Cezara Voica | Carmen Roba | Constantin Nechita
Source: Foods (article, 2024-02-16)
Field: Chemistry — Analytical Chemistry

Lithium Content and Its Nutritional Beneficence, Dietary Intake, and Impact on Human Health in Edibles from the Romanian Market Lithium (Li) is present in human nutrition based on food intake, and several studies recommend it for treating mood disorders, even if the biological proprieties and biochemical mechanisms represent the basis for its use as an essential element. The Li content was evaluated using the inductively coupled plasma mass spectrometry technique (ICP-MS) in 1071 food and beverage samples from the Romanian market. The results show that Li had a decreasing mean concentration in the food samples as follows: vegetables leafy > bulbous > fructose > leguminous > egg whites > root vegetables > milk products > egg yolks > meats. Approximately a quarter of all data from each dataset category was extreme values (range between the third quartile and maximum value), with only 10% below the detection limit. Mean Li concentration indicated higher values in red wine, white wines, beers, and fruit juice and lower in ciders and bottled waters. A particular interest was addressed to plants for teas and coffee seeds, which showed narrow amounts of Li. For both food and beverages, two similar matrices, including egg whites and yolks and white and red wines, were found to have significant differences, which explains the high variability of Li uptake in various matrices. For 99.65% of the analyzed samples, the estimated daily intake of Li was below the provisional subchronic and chronic reference dose (2 µg/kg<sub>bw</sub>/day) for adverse effects in several organs and systems. Even so, a risk occurs in consuming bulbous vegetables (Li > 13.47 mg/kg) and fructose solano vegetables (Li > 11.33 mg/kg). The present study's findings indicate that ingesting most of the analyzed beverages and food samples could be considered safe, even if future studies regarding Li content, nutritional aspects, and human cohort diseases must be conducted. Food science ; Leafy vegetables ; Human health ; Chemistry ; Toxicology ; Animal science ; Biology ; Medicine ; Environmental health Heavy Metals in Plants ; Bipolar Disorder and Treatment ; Therapeutic Uses of Natural Elements
Authors: Thang Q. Tran | S. S. Deshpande | Smita Shivraj Dasari | Kailash Arole | Denis Johnson | Yufan Zhang | Ethan M. Harkin | Abdoulaye Djire | Hang Li Seet | Mui Ling Sharon Nai | Micah J. Green
Source: ACS Applied Materials & Interfaces (article, 2024-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

3D Printed Carbon Nanotube/Phenolic Composites for Thermal Dissipation and Electromagnetic Interference Shielding Here we demonstrate direct ink write (DIW) additive manufacturing of carbon nanotube (CNT)/phenolic composites with heat dissipation and excellent electromagnetic interference (EMI) shielding capabilities without curing-induced deformation. Such polymer composites are valuable for protecting electronic devices from overheating and electromagnetic interference. CNTs were used as a multifunctional nanofiller to improve electrical and thermal conductivity, printability, stability during curing, and EMI shielding performance of CNT/phenolic composites. Different CNT loadings, curing conditions, substrate types, and sample sizes were explored to minimize the negative effects of the byproducts released from the cross-linking reactions of phenolic on the printed shape integrity. At a CNT loading of 10 wt %, a slow curing cycle enables us to cure printed thin-walled CNT/phenolic composites with highly dense structures; such structures are impossible without a filler. Moreover, the electrical conductivity of the printed 10 wt % CNT/phenolic composites increased by orders of magnitude due to CNT percolation, while an improvement of 92% in thermal conductivity was achieved over the neat phenolic. EMI shielding effectiveness of the printed CNT/phenolic composites reaches 41.6 dB at the same CNT loading, offering a shielding efficiency of 99.99%. The results indicate that high CNT loading, a slow curing cycle, flexible substrates, and one thin sample dimension are the key factors to produce high-performance 3D-printed CNT/phenolic composites to address the overheating and EMI issues of modern electronic devices. Materials science ; Carbon nanotube ; Composite material ; Electromagnetic shielding ; Electromagnetic interference ; Thermal ; Thermal management of electronic devices and systems ; Dissipation ; Nanotube ; Nanocomposite ; Mechanical engineering Electromagnetic wave absorption materials ; Carbon Nanotubes in Composites ; Tribology and Wear Analysis
Authors: Sergio Ghidini | Maria Olga Varrà | Davide Bersellini | Mauro Conter | Maria Pia Fabrile | Adriana Ianieri | Emanuela Zanardi
Source: Food Control (article, 2024-01-30)
Field: Chemistry — Analytical Chemistry

Real-time and non-destructive control of the freshness and viability of live mussels through portable near-infrared spectroscopy This study introduces the application of a novel, rapid, and non-destructive method employing portable near-infrared (NIR) spectroscopy to assess the freshness and viability of live mussels throughout their shelf-life. NIR spectra ranging from 908 to 1670 nm were collected from 150 Mediterranean mussels (Mytilus galloprovincialis, L.) over a 10-day storage period. Simultaneously, measurements of weight loss, intravalvular liquid pH, and nonprotein nitrogen levels were taken. A predictive model was established by correlating the multivariate information derived from NIR spectral data with days of storage under refrigerated conditions using orthogonal partial least squares regression (OPLSR) analysis. While physical and chemical parameters (except for gradual weight loss due to water leakage) showed no distinct trends throughout storage, the fourth derivative-preprocessed NIR spectra enabled the construction of an OPLSR model that, following cross-validation, exhibited a correlation coefficient of 0.86 and, following external validation with new mussel samples, an average accuracy (root mean square error of prediction) of just 1.3 days. The predictive power of the model was primarily attributed to specific NIR wavelengths associated with key chemical features, including unsaturated fatty acids, nitrogen compounds, water content, glycerol, and ATP-related compounds that, collectively, constituted a distinctive fingerprint for forecasting mussel storage duration. The performance of the tool, along with its environmentally friendly, non-invasive, real-time, and cost-effective characteristics, align with industry control procedures and inspection needs, allowing effective freshness and viability assessment of live mussels across the food supply chain. Mussel ; Mytilus ; Partial least squares regression ; Near-infrared spectroscopy ; Chemometrics ; Environmental science ; Chemistry ; Fishery ; Mathematics ; Biology ; Chromatography ; Statistics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Saliha Mutlu | Bülend Ortaç | Doğukan Hazar Özbey | Engin Durgun | Sevil Savaşkan Yılmaz | Nergis Arsu
Source: Polymers (article, 2024-01-12)
Field: Chemistry — Inorganic Chemistry

Laser-Driven Rapid Synthesis of Metal-Organic Frameworks and Investigation of UV-NIR Optical Absorption, Luminescence, Photocatalytic Degradation, and Gas and Ion Adsorption Properties In this study, we designed a platform based on a laser-driven approach for fast, efficient, and controllable MOF synthesis. The laser irradiation method was performed for the first time to synthesize Zn-based MOFs in record production time (approximately one hour) compared to all known MOF production methods with comparable morphology. In addition to well-known structural properties, we revealed that the obtained ZnMOFs have a novel optical response, including photoluminescence behavior in the visible range with nanosecond relaxation time, which is also supported by first-principles calculations. Additionally, photocatalytic degradation of methylene blue with ZnMOF was achieved, degrading the 10 ppm methylene blue (MB) solution 83% during 1 min of irradiation time. The application of laser technology can inspire the development of a novel and competent platform for a fast MOF fabrication process and extend the possible applications of MOFs to miniaturized optoelectronic and photonic devices. Materials science ; Photocatalysis ; Photoluminescence ; Methylene blue ; Absorption (acoustics) ; Laser ; Luminescence ; Irradiation ; Degradation (telecommunications) ; Optoelectronics ; Photochemistry ; Photothermal therapy ; Photonics ; Adsorption ; Photodegradation ; Nanotechnology ; Optics ; Catalysis ; Chemistry ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Advanced Photocatalysis Techniques
Authors: Miriam Hernández-Jiménez | İsabel Revilla | Ana María Vivar Quintana | Justyna Grabska | Krzysztof B. Beć | Christian W. Huck
Source: Current Research in Food Science (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Performance of benchtop and portable spectroscopy equipment for discriminating Iberian ham according to breed Iberian ham is a highly appreciated product and according to Spanish legislation different labels identify different products depending on the genetic purity. Consequently, "100% Iberian" ham from purebred Iberian animals is more expensive than "Iberian" ham from Iberian x Duroc crosses. The hypothesis of this study was that to avoid labelling fraud it is possible to distinguish the breed (Iberian or Iberian x Duroc) of acorn-fed pigs of Iberian ham without any prior preparation of the sample by using spectroscopy that is a rapid and reliable technology. Moreover, portable devices which can be used <i>in situ</i> could provide similar results to those of benchtop equipment. Therefore, the spectra of the 60 samples (24 samples of 100% Iberian ham and 36 samples of Iberian x Duroc crossbreed ham) were recorded only for the fat, only for the muscle, or for the whole slice with two benchtop near-infrared (NIR) spectrometers (Büchi NIRFlex N-500 and Foss NIRSystem 5000) and five portable spectrometers including four portable NIR devices (VIAVI MicroNIR 1700 ES, TellSpec Enterprise Sensor, Thermo Fischer Scientific microPHAZIR, and Consumer Physics SCiO Sensor), and one RAMAN device (BRAVO handheld). The results showed that, in general, the whole slice recording produced the best results for classification purposes. The SCiO device showed the highest percentages of correctly classified samples (97% in calibration and 92% in validation) followed by TellSpec (100% and 81%). The SCiO sensor also showed the highest percentages of success when the analyses were performed only on lean meat (97% in calibration and 83% in validation) followed by microPHAZIR (84% and 81%), while in the case of the fat tissue. Raman technology showed the best discrimination capacity (96% and 78%) followed by microPHAZIR (89% and 81%). Therefore, spectroscopy has proved to be a suitable technology for discriminating ham samples according to breed purity; portable devices have been shown to give even better results than benchtop spectrometers. Breed ; Purebred ; Crossbreed ; Calibration ; Chemometrics ; Mathematics ; Materials science ; Analytical Chemistry (journal) ; Biology ; Chromatography ; Chemistry ; Animal science ; Statistics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Shakti Nagpal | Thilagavathi Palaniappan | Jiong‐Wei Wang | Matthias G. Wacker
Source: Journal of Controlled Release (review, 2024-11-12)
Field: Materials Science — Biomaterials

Revisiting nanomedicine design strategies for follow-on products: A model-informed approach to optimize performance Nanomedicine ; Biochemical engineering ; Management science ; Risk analysis (engineering) ; Nanotechnology ; Computer science ; Medicine ; Engineering ; Nanoparticle ; Materials science Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications
Authors: Paolo Edera | Sélène Chappuis | Michel Cloître | François Tournilhac
Source: Polymer (article, 2024-03-17)
Field: Materials Science — Polymers and Plastics

Resolving the relaxation complexity of vitrimers: Time-temperature superpositions of a time-temperature non-equivalent system Relaxation (psychology) ; Materials science ; Statistical physics ; Thermodynamics ; Nuclear magnetic resonance ; Physics ; Mathematics ; Psychology Polymer composites and self-healing ; Lignin and Wood Chemistry ; Photochromic and Fluorescence Chemistry
Authors: Linfeng Lan | Liang Li | Chenguang Wang | Pancě Naumov | Hongyu Zhang
Source: Journal of the American Chemical Society (article, 2024-10-22)
Field: Materials Science — Materials Chemistry

Efficient Aerial Water Harvesting with Self-Sensing Dynamic Janus Crystals Water scarcity is one of the most pressing issues of contemporary societal development that requires innovative technologies where the material not only harvests water but also plays an active role in the process. Here, we demonstrate a highly efficient optical self-sensing approach to humidity capture from the air, where both humidity-harvesting and water-transduction functionalities are imparted on slender organic crystals by partial silanization via layer-by-layer hybridization. We report that due to the integration of the harvesting of aerial moisture and the collection of the condensed water, the ensuing Janus-type crystals capture humidity with the highest-to-date water collection efficiency of 15.96 ± 0.63 g cm–2 h–1. The water-collecting elements are also capable of delivering the water by reversible and periodic elastic deformation, and their high optical transparency allows real-time monitoring of the periodic fog collection process by deformational modulation of passively or actively transduced light that outcouples at the crystal-droplet interface. The results could inspire sophisticated approaches to humidity harvesting where optically transparent crystals combine fog capture with self-sensing capabilities for continuous and optimized operation to maximize the cost-gain balance of aerial fog capture. Chemistry ; Janus ; Nanotechnology ; Biophysics Pickering emulsions and particle stabilization ; Surface Modification and Superhydrophobicity ; Micro and Nano Robotics