jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guohongfang Tan | Tianshuo Jia | Zhenzhen Qi | Shenzhou Lu
Source: Materials (article, 2024-04-16)
Field: Materials Science — Biomaterials

Regenerated Fiber’s Ideal Target: Comparable to Natural Fiber The toughness of silk naturally obtained from spiders and silkworms exceeds that of all other natural and man-made fibers. These insects transform aqueous protein feedstocks into mechanically specialized materials, which represents an engineering phenomenon that has developed over millions of years of natural evolution. Silkworms have become a new research hotspot due to the difficulties in collecting spider silk and other challenges. According to continuous research on the natural spinning process of the silkworm, it is possible to divide the main aspects of bionic spinning into two main segments: the solvent and behavior. This work focuses on the various methods currently used for the spinning of artificial silk fibers to replicate natural silk fibers, providing new insights based on changes in the fiber properties and production processes over time. SILK ; Spinning ; Spider silk ; Materials science ; Toughness ; Synthetic fiber ; Fiber ; Polymer science ; Natural fiber ; Composite material ; Biochemical engineering ; Engineering Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Surface Modification and Superhydrophobicity
Authors: Kelvin Wong | Runzhang Qi | Ye Yang | Zhi Luo | Stefan Guldin | Keith T. Butler
Source: JACS Au (article, 2024-09-09)
Field: Materials Science — Materials Chemistry

Predicting Colloidal Interaction Parameters from Small-Angle X-ray Scattering Curves Using Artificial Neural Networks and Markov Chain Monte Carlo Sampling Small-angle X-ray scattering (SAXS) is a characterization technique that allows for the study of colloidal interactions by fitting the structure factor of the SAXS profile with a selected model and closure relation. However, the applicability of this approach is constrained by the limited number of existing models that can be fitted analytically, as well as the narrow operating range for which the models are valid. In this work, we demonstrate a proof of concept for using an artificial neural network (ANN) trained on SAXS curves obtained from Monte Carlo (MC) simulations to predict values of the effective macroion valency (<i>Z</i> <sub>eff</sub>) and the Debye length (κ<sup>-1</sup>) for a given SAXS profile. This ANN, which was trained on 200,000 simulated SAXS curves, was able to predict values of <i>Z</i> <sub>eff</sub> and κ<sup>-1</sup> for a test set containing 25,000 simulated SAXS curves, where most predicted values had errors smaller than 20%. Subsequently, an ANN was used as a surrogate model in a Markov chain Monte Carlo sampling algorithm to obtain maximum a posteriori estimates of <i>Z</i> <sub>eff</sub> and κ<sup>-1</sup>, as well as the associated confidence intervals and correlations between <i>Z</i> <sub>eff</sub> and κ<sup>-1</sup> for an experimentally obtained SAXS profile. Small-angle X-ray scattering ; Monte Carlo method ; Markov chain Monte Carlo ; Scattering ; Statistical physics ; Small-angle scattering ; Artificial neural network ; Range (aeronautics) ; Materials science ; Physics ; Computer science ; Artificial intelligence ; Mathematics ; Optics ; Statistics Material Dynamics and Properties ; Theoretical and Computational Physics ; Phase Equilibria and Thermodynamics
Authors: Valentina Rein | Florian Letellier | Maciej Jankowski | Marc de Voogd | Mahesh K. Prabhu | Lipeng Yao | Gertjan van Baarle | G. Renaud | Mehdi Saedi | Irene M. N. Groot | Oleg Konovalov
Source: Applied Surface Science (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

In situ characterisation of graphene growth on liquid copper-gallium alloys: Paving the path for cost-effective synthesis Liquid metal catalysts (LMCats), primarily molten copper, have demonstrated their efficiency in the chemical vapour deposition (CVD) approach for synthesising highquality, large-area graphene. However, their high melting temperatures limit broader applications. Reducing the temperature of graphene production on LMCats would lead to a more efficient and cost-effective process. Here, we investigated the effects of alloying copper with a low-melting temperature metal on graphene growth in real-time. We examined a set of liquid copper-gallium alloy systems using two complementary in situ techniques: radiation-mode optical microscopy and synchrotron X-ray reflectivity (XRR). The microscopy observations revealed reduced catalytic activity and graphene quality degradation in compositions with gallium domination. The XRR confirmed the formation of single-layer graphene on alloys with up to 60 wt% of gallium. Furthermore, we detected a systematic increase in adsorption height on the alloys' surface, indicating weaker adhesion of graphene on gallium. These findings suggest that a trade-off between layer quality and cost reduction in production is feasible. Our results provide insights into the CVD synthesis of graphene on bimetallic liquid surfaces and underscore the potential of gallium-copper alloys for enabling the direct transfer of graphene from a liquid substrate, thereby addressing the limitations imposed by the high melting temperatures of conventional LMCats. Graphene ; Materials science ; Gallium ; Chemical vapor deposition ; Nanotechnology ; Copper ; Substrate (aquarium) ; Chemical engineering ; Metallurgy Graphene research and applications ; Advancements in Battery Materials ; Semiconductor materials and devices
Authors: Dereje Fedasa Tegegn | Shuma Fayera Wirtu
Source: BMC Chemistry (article, 2024-08-16)
Field: Chemistry — Organic Chemistry

The impact of thermophysical properties on eflornithine drug solute in acetone and ethyl acetate solvent interactions at varying concentrations and temperatures The study was conducted on the impact of thermophysical properties on eflornithine drug solute-solvent interactions in aqueous ethyl acetate and acetone at different concentrations and temperatures. The aim of this study is to enhance the understanding of eflornithine's behavior in different solvents, which is crucial for its effective use in pharmaceutical applications. The density, molar volume, viscometric, and conductometric characteristics of the eflornithine drug solutions (0.025, 0.05, 0.075, 0.1, and 0.125 mol/kg) in acetone and 25% (v/v) aqueous ethyl acetate were measured within a temperature range of 298.15 K-318.15 K. Based on the determined density parameters, the following parameters were assessed: viscosity (η), equivalent molar conductance, limiting apparent molar volume (V<sup>0</sup>φ), apparent molar volume of transfer (V<sup>0</sup>φ<sub>tr</sub>), and apparent molar volume (Vφ). The Masson empirical relationship and the viscosity-to-Jones-Dole (JD) equation were used to evaluate the partial molar volume (Vφ), experimental slope (S<sub>V</sub>), viscosity, and density data. Temperature and concentration were used to determine each parameter. For each set of dilutions, conductometric studies were conducted in both study solvents. The gathered data was analyzed in order to evaluate the ion-solvent interactions. The Walden product Λ<sup>o</sup><sub>m</sub>η<sub>o</sub>'s positive temperature coefficient values indicate that the drug eflornithine functions as a structural modifier in acetone and aqueous acetyl acetate systems. The structure-making and breaking characteristics of the polar solvents acetone and ethyl acetate were identified. Acetone ; Ethyl acetate ; Solvent ; Chemistry ; Chromatography ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Thermodynamic properties of mixtures ; Analytical Chemistry and Chromatography
Authors: Robin J. Shannon | Mark A. Blitz | Paul W. Seakins
Source: The Journal of Physical Chemistry A (article, 2024-02-20)
Field: Materials Science — Materials Chemistry

Solving the OH + Glyoxal Problem: A Complete Theoretical Description of Post-Transition-State Energy Deposition in Activated Systems Activated chemistry in coupled reaction systems has broadened our understanding of the chemical kinetics. In the case of intermediates formed in gas phase abstraction reactions (e.g., OH + HC(O)C(O)H (glyoxal) →HC(O)CO + H<sub>2</sub>O), it is particularly crucial to understand how the reaction energy is partitioned between product species as this determines the propensity for a given product to undergo "prompt" dissociation (e.g., HC(O)CO → HCO + CO) before the excess reaction energy is removed. An example of such an activated system is the OH + glyoxal + O<sub>2</sub> coupled reaction system. In this work, we develop a molecular dynamics pipeline, which, combined with a master equation analysis, accurately models previous experimental measurements. This new work resolves previous complexities and discrepancies from earlier master equation modeling for this reaction system. The detailed molecular dynamics approach employed here is a powerful new tool for modeling challenging activated reaction systems. Glyoxal ; Deposition (geology) ; State (computer science) ; Energy (signal processing) ; Chemistry ; Materials science ; Chemical engineering ; Computer science ; Physics ; Organic chemistry ; Quantum mechanics ; Engineering ; Algorithm ; Geology Catalytic Processes in Materials Science ; Mass Spectrometry Techniques and Applications ; Advanced Chemical Physics Studies
Authors: Manar G Salem | Alaa M. Alqahtani | Suraj N. Mali | Hussah Abdullah Alshwyeh | Rahul D. Jawarkar | Abdulmalik Saleh Alfawaz Altamimi | Samar Zuhair Alshawwa | Ebtesam Al‐Olayan | Essa M. Saied | Mohamed F. Youssef
Source: Future Medicinal Chemistry (article, 2024-05-06)
Field: Chemistry — Organic Chemistry

Synthesis and antiproliferative evaluation of novel 3,5,8-trisubstituted coumarins against breast cancer <b>Aim:</b> This study focused on designing and synthesizing novel derivatives of 3,5,8-trisubstituted coumarin. <b>Results:</b> The synthesized compounds, particularly compound <b>5</b>, exhibited significant cytotoxic effects on MCF-7 cells, surpassing staurosporine, and reduced toxicity toward MCF-10A cells, highlighting potential pharmacological advantages. Further, compound <b>5</b> altered the cell cycle and significantly increased apoptosis in MCF-7 cells, involving both early (41.7-fold) and late stages (33-fold), while moderately affecting necrotic signaling. The antitumor activity was linked to a notable reduction (4.78-fold) in topoisomerase IIβ expression. Molecular modeling indicated compound <b>5</b>'s strong affinity for EGFR, human EGF2 and topoisomerase II proteins. <b>Conclusion:</b> These findings highlight compound <b>5</b> as a multifaceted antitumor agent for breast cancer. Breast cancer ; Chemistry ; Coumarin ; Cancer ; Pharmacology ; Combinatorial chemistry ; Computational biology ; Medicine ; Biology ; Organic chemistry ; Internal medicine Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis of Organic Compounds
Authors: Chang‐Chun Ding | Xiaoyu Xie | Linjiang Chen | Alessandro Troisi
Source: Journal of Chemical Theory and Computation (article, 2024-02-02)
Field: Materials Science — Materials Chemistry

Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents The optical, electronic, and (photo) catalytic properties of covalent organic frameworks (COFs) are largely determined by their electronic structure and, specifically, by their Frontier conduction and valence bands (VBs). In this work, we establish a transparent relationship between the periodic electronic structure of the COFs and the orbital characteristics of their individual molecular building units, a relationship that is challenging to unravel through conventional solid-state calculations. As a demonstration, we applied our method to five COFs with distinct framework topologies. Our approach successfully predicts their first-principles conduction and VBs by expressing them as a linear combination of the Frontier molecular orbitals localized on the COF fragments. We demonstrate that our method allows for the rapid exploration of the impact of chemical modifications on the band structures of COFs, making it highly suitable for further application in the quest to discover new functional materials. Covalent bond ; Electronic structure ; Valence (chemistry) ; Atomic orbital ; Molecular orbital ; Conduction band ; Computer science ; Chemical physics ; Materials science ; Nanotechnology ; Molecule ; Chemistry ; Computational chemistry ; Physics ; Quantum mechanics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Jasemine Handjaya | Niraja Patankar | Jolene P. Reid
Source: Chemistry - A European Journal (article, 2024-05-06)
Field: Chemistry — Spectroscopy

The Diversity and Evolution of Chiral Brønsted Acid Structures The chemical space of chiral Brønsted acid catalysts is defined by quantity and complexity, reflecting the diverse synthetic challenges confronted and the innovative molecular designs introduced. Here, we detail how this successful outcome is a powerful demonstration of the benefits of utilizing both local structure searches and a comprehensive understanding of catalyst performance for effective and efficient exploration of Brønsted acid properties. In this concept article we provide an evolutionary overview of this field by summarizing the approaches to catalyst optimization, the resulting structures, and functions. Brønsted–Lowry acid–base theory ; Catalysis ; Diversity (politics) ; Chemical space ; Biochemical engineering ; Space (punctuation) ; Computer science ; Outcome (game theory) ; Field (mathematics) ; Nanotechnology ; Management science ; Combinatorial chemistry ; Theoretical computer science ; Chemistry ; Materials science ; Organic chemistry ; Mathematics ; Engineering ; Pure mathematics ; Sociology ; Drug discovery ; Biochemistry ; Mathematical economics Molecular spectroscopy and chirality ; Axial and Atropisomeric Chirality Synthesis ; Crystallography and molecular interactions
Authors: Wei Yu | Tianen Wu | Mengyao Cui | Zhenguo Gao | Zehao Zhao | Yuming Xue | Yu Zhang | Kai Tao | Jiaoqiang Zhang | Hongjing Wu
Source: Cell Reports Physical Science (article, 2024-07-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Environmentally tolerant conductive organohydrogel toward superior electromagnetic interference shielding and human motion detection Flexible wearable devices require conductive hydrogels that can withstand extreme conditions. Yet, most strategies for improving environmental tolerance compromise other properties, including mechanical modulus and electromagnetic interference (EMI) shielding. Herein, we design polyvinyl alcohol/polypyrrole double-network organohydrogels with tunable EMI shielding and mechanical properties by introducing specific ions and glycerol. The synergistic effect of high-concentration “salting-in” ions and glycerol/water systems enables 3 M AlCl3-treated organohydrogels to exhibit exceptional environmental tolerance. These gels display excellent shielding performance above 40 dB and enhanced modulus-like human skin. Glycerol restores the mechanical properties deteriorated by “salting-in” ions, and AlCl3 promotes ion migration to improve EMI shielding. Additionally, these organohydrogels can also serve as strain sensors, monitoring human motions and maintaining stable shielding (>25 dB) even after subzero treatment or long-term use. Overall, this work offers a generalizable strategy for fabricating multifunctional organohydrogels, paving the way for advancements in gel-based flexible wearable devices. Electromagnetic shielding ; Materials science ; Electromagnetic interference ; EMI ; Wearable computer ; Self-healing hydrogels ; Electrical conductor ; Modulus ; Human motion ; Nanotechnology ; Optoelectronics ; Composite material ; Computer science ; Telecommunications ; Polymer chemistry ; Embedded system Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Sara Knežević | Dongni Han | Baohong Liu | Dechen Jiang | Nešo Šojić
Source: Angewandte Chemie (article, 2024-05-14)
Field: Chemistry — Electrochemistry

Electrochemiluminescence Microscopy Abstract Electrochemiluminescence (ECL) is rapidly evolving from an analytical method into an optical microscopy. The orthogonality of the electrochemical trigger and the optical readout distinguishes it from classic microscopy and electrochemical techniques, owing to its near‐zero background, remarkable sensitivity, and absence of photobleaching and phototoxicity. In this minireview, we summarize the recent advances in ECL imaging technology, emphasizing original configurations which enable the imaging of biological entities and the improvement of the analytical properties by increasing the complexity and multiplexing of bioassays. Additionally, mapping the (electro)chemical reactivity in space provides valuable information on nanomaterials and facilitates deciphering ECL mechanisms for improving their performances in diagnostics and (electro)catalysis. Finally, we highlight the recent achievements in imaging at the ultimate limits of single molecules, single photons or single chemical reactions, and the current challenges to translate the ECL imaging advances to other fields such as material science, catalysis and biology. Electrochemiluminescence ; Microscopy ; Chemistry ; Nanotechnology ; Materials science ; Medicine ; Chromatography ; Pathology Electrochemical Analysis and Applications ; Advanced biosensing and bioanalysis techniques ; Anodic Oxide Films and Nanostructures
Authors: Ramin Boroujerdi | Andrew A. Butt | Richard Paul | Santanu Majumder
Source: Sensors (article, 2024-03-07)
Field: Materials Science — Materials Chemistry

Unveiling Morphine: A Rapid and Selective Fluorescence Sensor for Forensic and Medical Analysis Opioid use, particularly morphine, is linked to CNS-related disorders, comorbidities, and premature death. Morphine, a widely abused opioid, poses a significant global health threat and serves as a key metabolite in various opioids. Here, we present a turn-off fluorescent sensor capable of detecting morphine with exceptional sensitivity and speed in various samples. The fluorescent sensor was developed through the dimerization process of 7-methoxy-1-tetralone and subsequent demethylation to produce the final product. Despite morphine possessing inherent fluorophoric properties and emitting light in an approximately similar wavelength as the sensor's fluorescent blue light, the introduction of the target molecule (morphine) in the presence of the sensor caused a reduction in the sensor's fluorescence intensity, which is attributable to the formation of the sensor-morphine complex. By utilizing this fluorescence quenching sensor, the chemo-selective detection of morphine becomes highly feasible, encompassing a linear range from 0.008 to 40 ppm with an impressive limit of detection of 8 ppb. Consequently, this molecular probe demonstrates a successful application in determining trace amounts of morphine within urine, yielding satisfactory analytical results. The study also explores the effect of several variables on the sensor's response and optimizes the detection of morphine in urine using a response surface methodology with a central composite design. Morphine ; Fluorescence ; Detection limit ; Chemistry ; Opioid ; Chromatography ; Pharmacology ; Medicine ; Biochemistry ; Optics Luminescence and Fluorescent Materials ; Forensic Toxicology and Drug Analysis ; Molecular Sensors and Ion Detection
Authors: Andre Niyongabo Rubungo | Kangming Li | Jason Hattrick‐Simpers | Adji Bousso Dieng
Source: arXiv (Cornell University) (preprint, 2024-10-31)
Field: Materials Science — Materials Chemistry

LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We present LLM4Mat-Bench, the largest benchmark to date for evaluating the performance of LLMs in predicting the properties of crystalline materials. LLM4Mat-Bench contains about 1.9M crystal structures in total, collected from 10 publicly available materials data sources, and 45 distinct properties. LLM4Mat-Bench features different input modalities: crystal composition, CIF, and crystal text description, with 4.7M, 615.5M, and 3.1B tokens in total for each modality, respectively. We use LLM4Mat-Bench to fine-tune models with different sizes, including LLM-Prop and MatBERT, and provide zero-shot and few-shot prompts to evaluate the property prediction capabilities of LLM-chat-like models, including Llama, Gemma, and Mistral. The results highlight the challenges of general-purpose LLMs in materials science and the need for task-specific predictive models and task-specific instruction-tuned LLMs in materials property prediction. Benchmarking ; Property (philosophy) ; Computer science ; Natural language processing ; Business ; Philosophy Machine Learning in Materials Science ; Manufacturing Process and Optimization
Authors: Anushree Udupi | Sachin Shetty | Jesil Mathew Aranjani | Rajesh Kumar | Sanjay Bharati
Source: Drug Delivery and Translational Research (article, 2024-07-11)
Field: Materials Science — Biomaterials

Anticancer therapeutic potential of multimodal targeting agent- “phosphorylated galactosylated chitosan coated magnetic nanoparticles” against N-nitrosodiethylamine-induced hepatocellular carcinoma Superparamagnetic iron oxide nanoparticles (SPIONs) are extensively used as carriers in targeted drug delivery and has several advantages in the field of magnetic hyperthermia, chemodynamic therapy and magnet assisted radionuclide therapy. The characteristics of SPIONs can be tailored to deliver drugs into tumor via "passive targeting" and they can also be coated with tissue-specific agents to enhance tumor uptake via "active targeting". In our earlier studies, we developed HCC specific targeting agent- "phosphorylated galactosylated chitosan"(PGC) for targeting asialoglycoprotein receptors. Considering their encouraging results, in this study we developed a multifunctional targeting system- "phosphorylated galactosylated chitosan-coated magnetic nanoparticles"(PGCMNPs) for targeting HCC. PGCMNPs were synthesized by co-precipitation method and characterized by DLS, XRD, TEM, VSM, elemental analysis and FT-IR spectroscopy. PGCMNPs were evaluated for in vitro antioxidant properties, uptake in HepG2 cells, biodistribution, in vivo toxicity and were also evaluated for anticancer therapeutic potential against NDEA-induced HCC in mice model in terms of tumor status, electrical properties, antioxidant defense status and apoptosis. The characterization studies confirmed successful formation of PGCMNPs with superparamagnetic properties. The internalization studies demonstrated (99-100)% uptake of PGCMNPs in HepG2 cells. These results were also supported by biodistribution studies in which increased iron content (296%) was noted inside the hepatocytes. Further, PGCMNPs exhibited no in vivo toxicity. The anticancer therapeutic potential was evident from observation that PGCMNPs treatment decreased tumor bearing animals (41.6%) and significantly (p ≤ 0.05) lowered tumor multiplicity. Overall, this study indicated that PGCMNPs with improved properties are efficiently taken-up by hepatoma cells and has therapeutic potential against HCC. Further, this agent can be tagged with <sup>32</sup>P and hence can offer multimodal cancer treatment options via radiation ablation as well as magnetic hyperthermia. Biodistribution ; In vivo ; Chemistry ; Asialoglycoprotein receptor ; Hepatocellular carcinoma ; Cancer research ; Chitosan ; Pharmacology ; Toxicity ; In vitro ; Biochemistry ; Medicine ; Hepatocyte ; Biology Nanoparticle-Based Drug Delivery ; Phagocytosis and Immune Regulation ; Cancer, Lipids, and Metabolism