jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Matteo Fael | Tobias Huber | Fabian Lange | Jakob Müller | Kay Schönwald | Matthias Steinhauser
Source: Physical review. D/Physical review. D. (article, 2024-09-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heavy-to-light form factors to three loops We compute three-loop corrections of <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mi mathvariant="script">O</a:mi><a:mo stretchy="false">(</a:mo><a:msubsup><a:mi>α</a:mi><a:mi>s</a:mi><a:mn>3</a:mn></a:msubsup><a:mo stretchy="false">)</a:mo></a:math> to form factors with one massive and one massless quark coupling to an external vector, axialvector, scalar, pseudoscalar, or tensor current. We obtain analytic results for the color-planar contributions, for the contributions of light-quark loops, and the contributions with two heavy-quark loops. For the computation of the remaining master integrals we use the “expand and match” approach which leads to semianalytic results for the form factors. We implement our results in a and a ortran code which allows for fast and precise numerical evaluations in the physically relevant phase space. The form factors are used to compute the hard matching coefficients in Soft-Collinear Effective Theory for all currents. The tensor coefficients at lightlike momentum transfer are used to extract the hard function in <f:math xmlns:f="http://www.w3.org/1998/Math/MathML" display="inline"><f:mover accent="true"><f:mi>B</f:mi><f:mo stretchy="false">¯</f:mo></f:mover><f:mo stretchy="false">→</f:mo><f:msub><f:mi>X</f:mi><f:mi>s</f:mi></f:msub><f:mi>γ</f:mi></f:math> to three loops. Published by the American Physical Society 2024 Physics Liquid Crystal Research Advancements ; Mathematics and Applications ; Orbital Angular Momentum in Optics
Authors: Anthony De Bruyne | Kenneth Cérdan | Galahad O’Rourke | Wouter Stuyck | Jarne Leinders | Mats Denayer | Jelle Vekeman | Frank De Proft | Peter Van Puyvelde | Dirk De Vos
Source: ACS Applied Polymer Materials (article, 2024-06-03)
Field: Materials Science — Polymers and Plastics

Evaluation of Green Biobased Plasticizers in Poly(vinyl chloride): Sustainability, Thermal Behavior, Mechanical Properties, and Durability We report the use of biobased plasticizers prepared from citric acid in poly(vinyl chloride) (PVC). The use of citric ester plasticizers is well known for PVC. However, these are known to leach out of the plastic material over time. Currently, this problem is resolved by the acetylation of the tertiary hydroxyl group of citric acid through environmentally polluting processes. An alternative strategy consists of the reductive removal of the tertiary hydroxyl group, resulting in propane-1,2,3-tricarboxylic acid. Esters of this compound lead to plasticizers that have not been tested in PVC yet. In this work, the syntheses of citrate esters, acetylated citrate esters, and esters of propane-1,2,3-tricarboxylic acid are evaluated based on their sustainability using the CHEM21 metric toolkit and lab-scale data. Next, the different esters of propane-1,2,3-tricarboxylic acid were blended in PVC. Their influence on the thermal, i.e., glass-transition temperature (Tg), and mechanical (Young’s modulus, stress, and strain) properties of PVC along with their migration out of the PVC material were compared to that of commercially available citric acid-based plasticizers. Our results show that similar or better results were obtained with these green plasticizers, while their synthesis showed a high degree of sustainability. Plasticizer ; Citric acid ; Vinyl chloride ; Tricarboxylic acid ; Organic chemistry ; Polyvinyl chloride ; Chemistry ; Propane ; Materials science ; Copolymer ; Polymer ; Citric acid cycle Polymer Science and PVC ; biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization
Authors: Jaejung Park | Jongmok Lee | Jaejun Lee | Kyoungmin Min | Haesun Park | Seung‐Chul Lee
Source: ACS Nano (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Active Learning Framework for Expediting the Search of Thermodynamically Stable MXenes in the Extensive Chemical Space MXenes possess a wide range of materials properties owing to their compositional and stoichiometric diversities, facilitating their utilization in various technological applications such as electrodes, catalysts, and supercapacitors. To explore their applicability, identification of thermodynamically stable and synthesizable MXenes should precede. The energy above the convex hull (<i>E</i><sup>hull</sup>) calculated using the density functional theory (DFT) is a powerful scale to probe the thermodynamic stability. However, the high calculation cost of DFT limits the search space of unknown chemistry. To address this challenge, this study proposes an active learning (AL) framework consisting of a surrogate model and utility function for expeditious identification of thermodynamically stable MXenes in the extensive chemical space of 23,857 MXenes with compositional and stoichiometric diversity. Exploiting the fast inference speed and the capability of the AL framework to accurately identify stable MXenes, only 480 DFT calculations were required to identify 126 thermodynamically stable MXenes; among these, the stabilities of 89 MXenes have not been previously reported. In contrast, only two stable MXenes were identified among randomly selected 1693 MXenes, demonstrating the inefficiency of using only DFT calculations in exploring a large chemical space. The AL framework successfully minimized the number of DFT calculations while maximizing that of thermodynamically stable MXenes identified and can contribute to future studies in finding stable MXenes expeditiously. MXenes ; Expediting ; Chemical space ; Space (punctuation) ; Nanotechnology ; Materials science ; Biochemical engineering ; Computer science ; Chemistry ; Engineering ; Systems engineering ; Drug discovery MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; 2D Materials and Applications
Authors: Xin Song | Pengxin Pu | Haisong Feng | Hu Ding | Yuan Deng | Zhen Ge | Shiquan Zhao | Tianyong Liu | Yusen Yang | Min Wei | Xin Zhang
Source: ACS Applied Materials & Interfaces (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO<sub>2</sub>-to-Fuel Conversion Electrocatalytic carbon dioxide reduction (CO<sub>2</sub>RR) technology enables the conversion of excessive CO<sub>2</sub> into high-value fuels and chemicals, thereby mitigating atmospheric CO<sub>2</sub> concentrations and addressing energy scarcity. Single-atom alloys (SAAs) possess the potential to enhance the CO<sub>2</sub>RR performance by full utilization of atoms and breaking linear scaling relationships. However, quickly screening high-performance metal portfolios of SAAs remains a formidable challenge. In this study, we proposed an active learning (AL) framework to screen high-performance catalysts for CO<sub>2</sub>RR to yield fuels such as CH<sub>4</sub> and CH<sub>3</sub>OH. After four rounds of AL iterations, the ML model attained optimal prediction performance with the test set <i>R</i><sup>2</sup> of approximately 0.94 and successful prediction was achieved for the binding free energy of *CHO, *COH, *CO, and *H on 380 catalyst surfaces with an accuracy within 0.20 eV. Subsequent analysis of the SAA catalysts' activity, selectivity, and stability led to the discovery of eight previously unexplored SAA catalysts for CO<sub>2</sub>RR. Notably, the surface activity of Ti@Cu(100), Au@Pt(100), and Ag@Pt(100) shines prominently. Utilizing DFT calculations, we elucidated the complete reaction pathway of the CO<sub>2</sub>RR on the surfaces of these catalysts, confirming their high catalytic activity with limiting potentials of -0.11, -0.34, and -0.46 eV, respectively, which are significantly lower than those of pure Cu catalysts. The results showcase the exceptional predictive prowess of AL, providing a valuable reference for the design of CO<sub>2</sub>RR catalysts. Materials science ; Catalysis ; Alloy ; Atom (system on chip) ; Tracking (education) ; Chemical engineering ; Nanotechnology ; Metallurgy ; Computer science ; Embedded system ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Zeyu Liu | Rongsen Huang | Limei Shen | Guannan Li | Mengniu Li | Junlong Xie
Source: Applied Thermal Engineering (article, 2024-10-18)
Field: Materials Science — Materials Chemistry

A novel strategy for designing and selecting thermoelectric cooler based on bridge parameters and surrogate model Surrogate model ; Thermoelectric effect ; Bridge (graph theory) ; Thermoelectric cooling ; Engineering ; Mechanical engineering ; Reliability engineering ; Computer science ; Medicine ; Physics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Thermal properties of materials
Authors: Abdulrahman Mahmoud Dogara | A. G. Usman | Dilber Uzun Ozsahin | Abdullahi Umar Ibrahim | Sani I. Abba
Source: Proceedings of the National Academy of Sciences India Section B Biological Sciences (article, 2024-06-13)
Field: Chemistry — Analytical Chemistry

Novel Ensemble Machine Learning Paradigms for the Prediction of Antioxidant Activity of Bryophyllum pinnatum (Lam.) Oken Support vector machine ; Artificial intelligence ; Machine learning ; Adaptive neuro fuzzy inference system ; Computer science ; Ensemble learning ; Ensemble forecasting ; Fuzzy logic ; Fuzzy control system Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Diverse Scientific Research Studies
Authors: Eva Jablonská | Lucie Mrázková | Jiří Kubásek | Dalibor Vojtěch | Irena Paulin | Tomáš Ruml | Jan Lipov
Source: Materials (article, 2024-02-16)
Field: Materials Science — Biomaterials

Characterization of hFOB 1.19 Cell Line for Studying Zn-Based Degradable Metallic Biomaterials <i>In vitro</i> testing is the first important step in the development of new biomaterials. The human fetal osteoblast cell line hFOB 1.19 is a very promising cell model; however, there are vast discrepancies in cultivation protocols, especially in the cultivation temperature and the presence of the selection reagent, geneticin (G418). We intended to use hFOB 1.19 for the testing of Zn-based degradable metallic materials. However, the sensitivity of hFOB 1.19 to zinc ions has not yet been studied. Therefore, we compared the toxicity of zinc towards hFOB 1.19 under different conditions and compared it with that of the L929 mouse fibroblast cell line. We also tested the cytotoxicity of three types of Zn-based biomaterials in two types of media. The presence of G418 used as a selection reagent decreased the sensitivity of hFOB 1.19 to Zn<sup>2+</sup>. hFOB 1.19 cell line was more sensitive to Zn<sup>2+</sup> at elevated (restrictive) temperatures. hFOB 1.19 cell line was less sensitive to Zn<sup>2+</sup> than L929 cell line (both as ZnCl<sub>2</sub> and extracts of alloys). Therefore, the appropriate cultivation conditions of hFOB 1.19 during biomaterial testing should be chosen with caution. Materials science ; Cytotoxicity ; Cell culture ; Zinc ; Nanotechnology ; In vitro ; Chemistry ; Metallurgy ; Biochemistry ; Biology Magnesium Alloys: Properties and Applications ; Orthopaedic implants and arthroplasty ; Trace Elements in Health
Authors: Umadevi Kizhakke Purakkel | Ganji Praveena | Valli Y. Madabhushi | Surender Singh Jadav | Reddy Shetty Prakasham | Saiprasad Goud Dasugari Varakala | Dharmarajan Sriram | Ewan W. Blanch | Subashani Maniam
Source: ACS Omega (article, 2024-02-19)
Field: Chemistry — Organic Chemistry

Thiazolotriazoles As Anti-infectives: Design, Synthesis, Biological Evaluation and <i>In Silico</i> Studies The rational design of novel thiazolo[2,3-<i>c</i>][1,2,4]triazole derivatives was carried out based on previously identified antitubercular hit molecule H127 for discovering potent compounds showing antimicrobial activity. The designed compounds were screened for their binding efficacies against the antibacterial drug target enoyl-[acyl-carrier-protein] reductase, followed by prediction of drug-likeness and ADME properties. The designed analogues were chemically synthesized, characterized by spectroscopic techniques, followed by evaluation of antimicrobial activity against bacterial and fungal strains, as well as antitubercular activity against <i>M. tuberculosis</i> and <i>M. bovis</i> strains. Among the synthesized compounds, five compounds, <b>10</b>, <b>11</b>, <b>35</b>, <b>37</b> and <b>38</b>, revealed antimicrobial activity, albeit with differential potency against various microbial strains. Compounds <b>10</b> and <b>37</b> were the most active against <i>S. mutans</i> (MIC: 8 μg/mL), while compounds <b>11</b> and <b>37</b> showed the highest activity against <i>B. subtillis</i> (MIC: 16 μg/mL), whereas compounds <b>10</b>, <b>11</b> and <b>37</b> displayed activities against <i>E. coli</i> (MIC: 16 μg/mL). Meanwhile, compounds <b>10</b> and <b>35</b> depicted activities against <i>S. typhi</i> (MIC: 16 μg/mL) and compound <b>10</b> showed antifungal activity against <i>C. albicans</i> (MIC: 32 μg/mL). The current study has identified two broad-spectrum antibacterial hit compounds (<b>10</b> and <b>37</b>). Further structural investigation on these molecules is underway to enhance their potency. Antimicrobial ; ADME ; Potency ; Candida albicans ; Chemistry ; Antibacterial activity ; Stereochemistry ; Antifungal ; In silico ; Combinatorial chemistry ; Microbiology ; Biochemistry ; In vitro ; Biology ; Bacteria ; Organic chemistry Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Biological Evaluation
Authors: Laura Zichi | Daniel Barter | Eric Sivonxay | Evan Walter Clark Spotte‐Smith | Rohith Srinivaas Mohanakrishnan | Emory M. Chan | Kristin A. Persson | Samuel M. Blau
Source: The Journal of Open Source Software (article, 2024-12-17)
Field: Materials Science — Materials Chemistry

RNMC: kinetic Monte Carlo implementations for complex reaction networks Macroscopic chemical and physical phenomena are driven by microscopic interactions at the atomic and molecular scales.In order to capture complex processes with high fidelity, simulation methods that bridge disparate time and length scales are needed.While techniques like molecular dynamics and ab initio simulations capture dynamics and reactivity at high resolution, they cannot be used beyond relatively small length (hundreds to thousands of atoms) and time scales (picoseconds to microseconds).Kinetic Monte Carlo (kMC) approaches overcome these limitations to bridge length and time scales across several orders of magnitude while retaining relevant microscopic resolution, making it a powerful and flexible tool. Monte Carlo method ; Kinetic Monte Carlo ; Statistical physics ; Implementation ; Computer science ; Kinetic energy ; Computational science ; Mathematics ; Physics ; Statistics ; Programming language Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Catalysis and Oxidation Reactions
Authors: B. González | Laia Masip | Marc Lázaro | Ramón Villarino | David Girbau | A. Lázaro
Source: IEEE Transactions on Electron Devices (article, 2024-10-07)
Field: Materials Science — Polymers and Plastics

A Compact DC Model for PEDOT-Based Organic Electrochemical Transistors (OECTs) In this article, a compact model of the dc characteristics of organic electrochemical transistors (OECTs) is proposed. Starting from the output characteristics, the transconductance in the saturation regime is modeled after the output conductance in the saturation regime is reduced to very low values. For this purpose, a previously justified integrable bell-shaped function is used, based on which the transfer characteristics in the saturation regime are determined. Since the drain current due to hopping diminishes in the linear regime, the model is based on the gradual channel approximation and constant hole mobility and gate capacitance at this regime. Six parameters are required for dc modeling, which can be obtained in a straightforward way from the transconductance and transfer characteristics in the saturation regime, and the output characteristics. A good agreement between the modeled and measured data is achieved. The proposed compact model stands out in terms of its simplicity and rapid determination of its parameters and can be easily incorporated into circuit simulators. PEDOT:PSS ; Transistor ; Materials science ; Optoelectronics ; Electrochemistry ; Electrical engineering ; Nanotechnology ; Voltage ; Chemistry ; Engineering ; Electrode ; Layer (electronics) Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Thermoelectric Materials and Devices
Authors: Thomas D. Bradley | Menno van den Hout | Besma Kalla | Vincent van Vliet | Marianne Bigot-Astruc | Adrian Amezcua Correa | Pierre Sillard | Gary Weiner | Peter J. Winzer | Chigo Okonkwo
Source: IEEE Photonics Technology Letters (article, 2024-06-05)
Field: Materials Science — Polymers and Plastics

Fiber Eavesdropping Using Tapers in Standard and Trench-Assisted Single-Mode Fibers We investigate taper tapping in three types of single-mode fibers using simulations and experiments: Standard single-mode fiber (SMF), bend-resistant single-mode fiber (BR-SMF) with a shallow index trench, and bend-insensitive single-mode fiber (BI-SMF) with a deep index trench. Both trench-assisted fibers demonstrate a larger mode field expansion than the standard single-mode fiber, making them more susceptible to taper-tapping than standard single-mode fibers. Tapering both SSMF and BR-SMF fibers to as little as <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {25~\mu m}$ </tex-math></inline-formula> diameter results in a high information extraction efficiency for an eavesdropper (<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {\geq -20~dB}$ </tex-math></inline-formula>) while maintaining low loss for the legitimate channel (<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {\leq 1~dB}$ </tex-math></inline-formula>), underlining the vulnerability of all fiber types to taper tapping. We also use optical time-domain reflectometry (OTDR) to identify changes in the fiber before and after tapering. Changes in the back reflected power of <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {\leq 0.5~dB}$ </tex-math></inline-formula> and <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {\leq 0.25~dB}$ </tex-math></inline-formula> are observed in <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\mathrm {25~\mu m}$ </tex-math></inline-formula> tapers in SMF and BR-SMF respectively. Eavesdropping ; Materials science ; Fiber ; Optical fiber ; Single-mode optical fiber ; Photonic-crystal fiber ; Trench ; Polarization-maintaining optical fiber ; Plastic optical fiber ; Optoelectronics ; Optics ; Computer science ; Fiber optic sensor ; Telecommunications ; Computer network ; Composite material ; Physics Textile materials and evaluations ; Material Properties and Processing
Authors: Yu‐Sheng Chen | Devika Karolly | Anastasia Kuvayskaya | Maren Pink | Veronica Carta | Alan Sellinger | Amar H. Flood
Source: Chem (article, 2024-08-06)
Field: Chemistry — Spectroscopy

Diversifying hierarchical ionic assembly by docking cations to anions as salt bridges Ionic liquid ; Chemistry ; Salt (chemistry) ; Ionic bonding ; Imidazole ; Supramolecular chemistry ; Ammonium ; Combinatorial chemistry ; Inorganic chemistry ; Ion ; Organic chemistry ; Crystal structure ; Catalysis Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Khin The Nu Aye | João N. Ferreira | Chayanit Chaweewannakorn | Glauco R. Souza
Source: SLAS TECHNOLOGY (article, 2024-04-04)
Field: Materials Science — Biomaterials

Advances in the application of iron oxide nanoparticles (IONs and SPIONs) in three-dimensional cell culture systems The field of tissue engineering has remarkably progressed through the integration of nanotechnology and the widespread use of magnetic nanoparticles. These nanoparticles have resulted in innovative methods for three-dimensional (3D) cell culture platforms, including the generation of spheroids, organoids, and tissue-mimetic cultures, where they play a pivotal role. Notably, iron oxide nanoparticles and superparamagnetic iron oxide nanoparticles have emerged as indispensable tools for non-contact manipulation of cells within these 3D environments. The variety and modification of the physical and chemical properties of magnetic nanoparticles have profound impacts on cellular mechanisms, metabolic processes, and overall biological function. This review article focuses on the applications of magnetic nanoparticles, elucidating their advantages and potential pitfalls when integrated into 3D cell culture systems. This review aims to shed light on the transformative potential of magnetic nanoparticles in terms of tissue engineering and their capacity to improve the cultivation and manipulation of cells in 3D environments. Iron oxide nanoparticles ; Nanotechnology ; Nanoparticle ; Magnetic nanoparticles ; Tissue engineering ; Materials science ; Iron oxide ; Engineering ; Biomedical engineering Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications
Authors: Adam Krysztofik | Marta Warżajtis | Mikołaj Pochylski | Marcel Boecker | Jiyao Yu | Tommaso Marchesi D’Alvise | Przemysław Puła | Paweł W. Majewski | Christopher V. Synatschke | Tanja Weil | Bartłomiej Graczykowski
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Multi-responsive poly-catecholamine nanomembranes The contraction of nanomaterials triggered by stimuli can be harnessed for micro- and nanoscale energy harvesting, sensing, and artificial muscles toward manipulation and directional motion. The search for these materials is dictated by optimizing several factors, such as stimulus type, conversion efficiency, kinetics and dynamics, mechanical strength, compatibility with other materials, production cost and environmental impact. Here, we report the results of studies on bio-inspired nanomembranes made of poly-catecholamines such as polydopamine, polynorepinephrine, and polydextrodopa. Our findings reveal robust mechanical features and remarkable multi-responsive properties of these materials. In particular, their immediate contraction can be triggered globally by atmospheric moisture reduction and temperature rise and locally by laser or white light irradiation. For each scenario, the process is fully reversible, <i>i.e.</i>, membranes spontaneously expand upon removing the stimulus. Our results unveil the universal multi-responsive nature of the considered polycatecholamine membranes, albeit with distinct differences in their mechanical features and response times to light stimulus. We attribute the light-triggered contraction to photothermal heating, leading to water desorption and subsequent contraction of the membranes. The combination of multi-responsiveness, mechanical robustness, remote control <i>via</i> light, low-cost and large-scale fabrication, biocompatibility, and low-environment impact makes polycatecholamine materials promising candidates for advancing technologies. Materials science ; Nanotechnology ; Catecholamine ; Neuroscience Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials ; Electrospun Nanofibers in Biomedical Applications