jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Henrique Musseli Cezar | Victoria Ariel Bjørnestad | Sylvain Prévost | Reidar Lund | Michele Cascella
Source: Small Structures (article, 2024-12-05)
Field: Chemistry — Organic Chemistry

Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants Small‐angle X‐ray/neutron scattering (SAXS/SANS) techniques provide valuable nanostructural information of self‐assembling molecules. However, extracting the information from these experiments can be a challenging task, usually relying on predetermined assumptions. Conventional models for surfactant micelles consider a core–shell structure with a hydrophobic tail encapsulated by the hydrophilic part. This approach is successful in many cases but can fail even for common surfactants such as Triton X‐100 (TX‐100). SAXS and SANS combined with Metainference molecular simulations are employed to investigate TX‐100 assemblies, showing how more complex models, with diffuse core–shell boundaries, multilayering, and polydispersity, are needed to explain the aggregation. This is the first time that Metainference is employed with SAXS and SANS simultaneously to obtain the structural ensemble of assemblies. Compared to regular micelles formed by chemically similar C12EO10 molecules, the role of the hydrophobic core in micellization is discussed, finding that the relatively shorter and less hydrophobic tail of TX‐100 favors polymorphism. Small-angle X-ray scattering ; Micelle ; Dispersity ; Neutron scattering ; Small-angle neutron scattering ; Pulmonary surfactant ; Chemical physics ; Materials science ; Molecule ; Scattering ; Chemical engineering ; Core (optical fiber) ; Nanotechnology ; Chemistry ; Polymer chemistry ; Physics ; Organic chemistry ; Optics ; Composite material ; Aqueous solution Surfactants and Colloidal Systems ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Yan Liu | Qie Guo | YunYan Shi | Mengna Cui | Fanbo Jing
Source: Frontiers in Oncology (review, 2024-12-16)
Field: Materials Science — Biomaterials

Research progress of novel anti-tumor drug formulations Cancers have become the second leading cause of death worldwide, following cardiovascular diseases.Traditional anti- cancer strategies, including radiotherapy chemotherapy, surgery, and targeted therapies, have been widely used but are often reassessed due to their significant side effects and relatively low cure rate. Recently, the development of novel formulations for anti-tumor drugs has gained considerable attention, marking a pivotal step forward in cancer treatment advancements. These innovative formulations aim to enhance the therapeutic efficacy of anti-tumor drugs by employing advanced drug formulation technologies and delivery systems. In particular, nano-drug delivery systems (NDDS) have emerged as a promising approach to improve drug targeting, reduce side effects, and overcome drug resistance. This review highlights recent progress in NDDS for anti-tumor drug development and explores the future prospects of these advanced formulations in improving cancer treatment outcomes. Medicine ; Drug ; Drug delivery ; Cancer ; Intensive care medicine ; Drug resistance ; Pharmacology ; Internal medicine ; Nanotechnology Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; RNA Interference and Gene Delivery
Authors: Aline Iobana Acevedo‐Velazquez | Zhenbi Wang | Anja Winkler | Niels Modler | Klaus Röbenack
Source: Materials (article, 2024-02-05)
Field: Materials Science — Materials Chemistry

Manufacture and Deformation Angle Control of a Two-Direction Soft Actuator Integrated with SMAs In this contribution, the development of a 3D-printed soft actuator integrated with shape memory alloys (SMA) wires capable of bending in two directions is presented. This work discusses the design, manufacturing, modeling, simulation, and feedback control of the actuator. The SMA wires are encased in Polytetrafluoroethylene (PTFE) tubes and then integrated into the 3D-printed matrix made of thermoplastic polyurethane (TPU). To measure and control the deformation angle of the soft actuator, a computer vision system was implemented. Based on the experimental results, a mathematical model was developed using the system identification method and simulated to describe the dynamics of the actuator, contributing to the design of a controller. However, achieving precise control of the deformation angle in systems actuated by SMA wires is challenging due to their inherent nonlinearities and hysteretic behavior. A proportional-integral (PI) controller was designed to address this challenge, and its effectiveness was validated through real experiments. Actuator ; SMA* ; Shape-memory alloy ; Deformation (meteorology) ; Bending ; Mechanical engineering ; Materials science ; Controller (irrigation) ; Soft robotics ; Computer science ; Structural engineering ; Composite material ; Engineering ; Artificial intelligence Shape Memory Alloy Transformations ; Soft Robotics and Applications ; Polymer composites and self-healing
Authors: Dunja Šajn Gorjanc | Klara Kostajnšek
Source: Polymers (article, 2024-04-17)
Field: Materials Science — Polymers and Plastics

Permeable Properties of Hygienic Nonwovens Bonded Using Mechanical, Chemical, and Thermal Techniques The demand for hygienic nonwovens has increased, especially since 2020. As expected, the market for nonwovens showed an increase during the COVID-19 outbreak, especially in the medical and hygienic nonwovens sector. The aim of this study is to analyse the influence of the permeability properties of hygienic nonwovens that have been mechanically, chemically, and thermally bonded. Hygienic nonwovens are lightweight (from 20 to 120 g/m<sup>2</sup>), produced by carding (roller carding), and are bonded using three different bonding processes (mechanical, thermal, and chemical). Hygienic nonwovens are intended for protective clothing in hospitals. For the experimental part, the seven different nonwovens used for hygienic purposes were produced using the dry laying process. The samples were produced in Tosama, a factory for sanitary supplies. The research results show that the nonwoven bonding processes have a significant influence on the structural, mechanical, and permeability properties. Carding ; Materials science ; Composite material ; Air permeability specific surface Textile materials and evaluations ; Dyeing and Modifying Textile Fibers ; Color perception and design
Authors: Yamato Abiru | Hiroshi Nishiguchi | Masato Maekawa | T. Nagata | Toshiya Itaya | Michie Koga | Toshiomi Nishi
Source: Materials (article, 2024-08-27)
Field: Materials Science — Metals and Alloys

Hydrogen Embrittlement Detection Technology Using Nondestructive Testing for Realizing a Hydrogen Society Crack detection in high-pressure hydrogen gas components, such as pipes, is crucial for ensuring the safety and reliability of hydrogen infrastructure. This study conducts the nondestructive testing of crack propagation in steel piping under cyclic compressive loads in the presence of hydrogen in the material. The specimens were hydrogen-precharged through immersion in a 20 mass% ammonium thiocyanate solution at 40 °C for 72 h. The crack growth rate in hydrogen-precharged specimens was approximately 10 times faster than that in uncharged specimens, with cracks propagating from the inner to outer surfaces of the pipe. The fracture surface morphology differed significantly, with flat surfaces in hydrogen-precharged materials and convex or concave surfaces in uncharged materials. Eddy current and hammering tests revealed differences in the presence of large cracks between the two materials. By contrast, hammering tests revealed differences in the presence of a half size crack between the two materials. These findings highlight the effect of hydrogen precharging on crack propagation in steel piping and underscore the importance of early detection methods. Hydrogen embrittlement ; Hydrogen ; Materials science ; Piping ; Composite material ; Ammonium thiocyanate ; Nondestructive testing ; Fracture mechanics ; Metallurgy ; Forensic engineering ; Corrosion ; Chemistry ; Engineering ; Mechanical engineering Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques ; Fatigue and fracture mechanics
Authors: Karolina Mermer | Emilia Jas | Justyna Paluch | Aneta Woźniakiewicz | Michał Woźniakiewicz | Paweł Miśkowiec | Petr Chocholouš | Hana Sklenářová | Joanna Kozak
Source: Environmental Science and Pollution Research (article, 2024-07-30)
Field: Chemistry — Spectroscopy

Flow analysis-solid phase extraction system and UHPLC-MS/MS analytical methodology for the determination of antiviral drugs in surface water An automated flow analysis-solid phase extraction (FA-SPE) system and methodology of ultra-high-performance liquid chromatography with tandem mass spectrometry (UHPLC-MS/MS) analysis were developed for the determination of selected antiviral drugs (acyclovir, amantadine, rimantadine, and oseltamivir) in water samples. The proposed FA-SPE approach enables the integration of various extraction stages and elimination of the sample evaporation step and offers individual customisation of SPE parameters, inter alia sample, and eluate flow rate and volume. Using the developed FA-SPE procedure, e.g. a 100-fold preconcentration of the target analytes in 1 h was achieved. A method for chromatographic analysis was also developed to determine the selected antiviral drugs in combination with the use of the FA-SPE system. The developed FA-SPE UHPLC-MS/MS method was validated including the determination of linearity of analytical graphs, limits of detection (5.5-99.9 pg mL<sup>-1</sup>) and quantification (18.3-329.8 pg mL<sup>-1</sup>), intra-day (1.8-8.3%) and inter-day (3.0-9.2%) precision, recovery (95.6-105.3%), and matrix effects (- 12.9 to 13.2%). The proposed method was successfully applied to analyse tap, drinking, and river water samples, revealing the presence of amantadine at a concentration of 40.1 pg mL<sup>-1</sup> in one sample. The environmental impact of the developed FA-SPE sample preparation procedure was also assessed using the AGREEprep metric tool and compared with five other literature methods, achieving the most sustainable outcome. Chromatography ; Solid phase extraction ; Rimantadine ; Elution ; Chemistry ; Analyte ; Amantadine ; Extraction (chemistry) ; Sample preparation ; Mass spectrometry ; Influenza A virus Analytical Chemistry and Chromatography ; Antibiotics Pharmacokinetics and Efficacy ; Analytical chemistry methods development
Authors: Mehdi Amiri Goushki | Zahra Kharat | Mousa Kehtari | Alireza Naderi Sohi | Hana Hanaee Ahvaz | Iman Rad | Simzar Hosseinzadeh | Fatemeh Kouhkan | Mahboubeh Kabiri
Source: Stem Cell Research & Therapy (review, 2024-07-09)
Field: Materials Science — Biomaterials

Applications of extraembryonic tissue-derived cells in vascular tissue regeneration Vascular tissue engineering is a promising approach for regenerating damaged blood vessels and developing new therapeutic approaches for heart disease treatment. To date, different sources of cells have been recognized that offer assistance within the recovery of heart supply routes and veins with distinctive capacities and are compelling for heart regeneration. However, some challenges still remain that need to be overcome to establish the full potential application of these cells. In this paper, we review the different cell sources used for vascular tissue engineering, focusing on extraembryonic tissue-derived cells (ESCs), and elucidate their roles in cardiovascular disease. In addition, we highlight the intricate interplay between mechanical and biochemical factors in regulating mesenchymal stem cell (MSC) differentiation, offering insights into optimizing their application in vascular tissues. Regeneration (biology) ; Mesenchymal stem cell ; Stem cell ; Tissue engineering ; Biology ; Cell biology ; Vascular tissue ; Cell type ; Cell Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Mesenchymal stem cell research
Authors: Ibuki Kusumoto | Marie Hennebelle | Lauren M. Crawford | Selina C. Wang | Ameer Y. Taha
Source: Journal of Food Composition and Analysis (article, 2024-09-11)
Field: Chemistry — Organic Chemistry

Oil polyunsaturated fatty acid composition but not tocopherol levels determine oxylipin formation in plant and algae oils during pan-frying Oxylipin ; Polyunsaturated fatty acid ; Tocopherol ; Food science ; Chemistry ; Algae ; Botany ; Composition (language) ; Fatty acid ; Biology ; Organic chemistry ; Antioxidant ; Vitamin E Edible Oils Quality and Analysis ; Lipid metabolism and biosynthesis ; Enzyme Catalysis and Immobilization
Authors: Hakan Gürsu
Source: Sustainability (article, 2024-07-13)
Field: Materials Science — Surfaces, Coatings and Films

An Affordable System Solution for Enhancing Tree Survival in Dry Environments Water scarcity inhibits plant growth, especially in arid regions. Traditional irrigation methods often lack efficiency and sustainability. This study investigates AquaTrap, a biomimetic design, as a potential solution. The study highlights AquaTrap’s advantages by analyzing its design and previous research on bioinspired water harvesting. It highlights its ability to increase water efficiency and support sustainable plant growth in dry areas. Biomimicry inspires AquaTrap’s design, which mimics natural systems to capture and deliver water to plant roots. To collect condensation while repelling water, the stack uses superhydrophobic materials. Plant roots then receive this accumulated water for growth. Compared to traditional methods, AquaTrap offers many advantages. Its stand-alone design eliminates complex infrastructure and minimizes evaporation. Additionally, delivering water directly to the roots reduces waste and increases water efficiency. This technology holds promise for introducing new vegetation, restoring plant life, and promoting sustainable agriculture in arid regions. Further research is needed to explore the potential of AquaTrap in a variety of field conditions, optimize it for different plants and environments, and evaluate its economic feasibility for widespread use. AquaTrap also has significant potential for sustainable forestry, as it can significantly increase the survival and growth of trees in water-scarce environments. System solution opportunities and modular structure provide crucial support during the most critical adaptation period of afforestation. By reducing water consumption and increasing efficiency, it supports the establishment and maintenance of healthy forests, which are vital for ecosystem resilience and biodiversity. Water scarcity ; Sustainability ; Water use ; Environmental science ; Water conservation ; Water-use efficiency ; Resource efficiency ; Arid ; Modular design ; Resource (disambiguation) ; Water resources ; Agricultural engineering ; Irrigation ; Environmental resource management ; Engineering ; Computer science ; Ecology Surface Modification and Superhydrophobicity ; Plant Water Relations and Carbon Dynamics ; Tree Root and Stability Studies
Authors: Biagia Musio | Rosa Ragone | Stefano Todisco | Antonino Rizzuti | Egidio Iorio | Mattea Chirico | Maria Elena Pisanu | Nadia Meloni | Piero Mastrorilli | Vito Gallo
Source: Molecules (article, 2024-09-19)
Field: Chemistry — Analytical Chemistry

Non-Targeted Nuclear Magnetic Resonance Analysis for Food Authenticity: A Comparative Study on Tomato Samples Non-targeted NMR is widely accepted as a powerful and robust analytical tool for food control. Nevertheless, standardized procedures based on validated methods are still needed when a non-targeted approach is adopted. Interlaboratory comparisons carried out in recent years have demonstrated the statistical equivalence of spectra generated by different instruments when the sample was prepared by the same operator. The present study focused on assessing the reproducibility of NMR spectra of the same matrix when different operators performed individually both the sample preparation and the measurements using their spectrometer. For this purpose, two independent laboratories prepared 63 tomato samples according to a previously optimized procedure and recorded the corresponding 1D <sup>1</sup>H NMR spectra. A classification model was built using the spectroscopic fingerprint data delivered by the two laboratories to assess the geographical origin of the tomato samples. The performance of the optimized statistical model was satisfactory, with a 97.62% correct sample classification rate. The results of this work support the suitability of NMR techniques in food control routines even when samples are prepared by different operators by using their equipment in independent laboratories. Reproducibility ; Equivalence (formal languages) ; Sample (material) ; Sample size determination ; Fingerprint (computing) ; Spectrometer ; Computer science ; Statistics ; Mathematics ; Data mining ; Chemistry ; Chromatography ; Artificial intelligence ; Physics Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Advanced Chemical Sensor Technologies
Authors: Astrid Bay Amstrup | Helmut Kovac | Helmut Käfer | Anton Stabentheiner | Jesper Givskov Sørensen
Source: Journal of Insect Physiology (article, 2024-06-22)
Field: Chemistry — Physical and Theoretical Chemistry

The heat shock response in Polistes spp. brood from differing climates following heat stress Temperature is a crucial factor in many physiological processes, especially in small ectotherms whose body temperature is highly influenced by ambient temperature. Polistes (paper wasps) is a genus of primitively eusocial wasps found in widely varying thermal environments throughout the world. Paper wasps construct open-faced combs in which the brood is exposed to varying ambient temperatures. The Heat Shock Response is a physiological mechanism that has been shown to help cope with thermal stress. We investigated the expression of heat shock proteins in different life stages of three species of Polistes from different climates with the aim of deducing adaptive patterns. This was done by assaying heat shock protein (hsp70, hsp83, hsc70) expression during control conditions (25 °C) or a heat insult (35 or 45 °C) in individuals collected from natural populations in Alpine, Temperate, or Mediterranean climates. Basal expression of hsc70 and hsp83 was found to be high, while hsp70 and hsp83 expression was found to be highly responsive to severe heat stress. As expression levels varied based on species, geographical origin, and life stage as well as between heat shock proteins, the Heat Shock Response of Polistes was found to be complex. The results suggest that adaptive utilization of the heat shock response contributes to the ability of Polistes spp. to inhabit widely different thermal environments. Biology ; Brood ; Heat stress ; Fight-or-flight response ; Polistes ; Shock (circulatory) ; Ecology ; Hymenoptera ; Animal science ; Vespidae ; Internal medicine thermodynamics and calorimetric analyses ; Insect and Arachnid Ecology and Behavior ; Insect and Pesticide Research
Authors: Ilkay Saracoglu | Soufiane Mifdal
Source: Computer and decision making. (article, 2024-09-09)
Field: Chemistry — Analytical Chemistry

Inventory Classification with AHP and ABC Analyses: A Case Study for Dental Products Production This study explores the applicability of the Hierarchical Decision-Making Method (AHP) and Activity-Based Costing (ABC) analyses in the inventory management of dental products. The ABC analysis categorizes products into A, B, and C categories based on financial values. Category A products represent 80% of the total inventory value, while categories B and C represent 15% and 5%, respectively. These products are grouped according to their importance for stock tracking and control. The AHP analysis, on the other hand, ranks products based on criteria such as demand, price, delivery time, depreciation, and importance. The results from AHP showed that some products matched the ABC categories while others fell into different categories. These findings highlight that the combined use of AHP and ABC analyses allows for a more comprehensive and strategic approach to inventory management. Analytic hierarchy process ; Production (economics) ; Business ; Computer science ; Engineering ; Operations research ; Economics Spectroscopy and Chemometric Analyses ; Technology and Data Analysis ; Advanced Statistical Process Monitoring
Authors: S. N. Yurchenko | Charles A Bowesman | Ryan P. Brady | Elizabeth R. Guest | Kyriaki Kefala | Georgi Mitev | A. Owens | Armando N. Perri | Marco Pezzella | Oleksiy Smola | Andrei Sokolov | Jingxin Zhang | Jonathan Tennyson
Source: Monthly Notices of the Royal Astronomical Society (article, 2024-07-31)
Field: Chemistry — Spectroscopy

ExoMol line lists – LX. Molecular line list for the ammonia isotopologue 15NH3 ABSTRACT A theoretical line list for $^{15}$NH$_3$ CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production of the ExoMol line list CoYuTe for $^{14}$NH$_3$. The ro-vibrational energy levels and wavefunctions are computed using the variational program trove. The line list ranges up to 10 000 cm$^{-1}$ ($\lambda \ge 1$ μm) and contains 929 795 249 transitions between 1 269 961 states with $J\le 30$. The line list should be applicable for temperatures up to $\sim$1000 K. To improve the accuracy of the line positions, a set of experimentally derived energy levels of $^{15}$NH$_3$ is produced using the marvel (Measured Active Rotation Vibration Energy Level) procedure. To this end, 37 experimental sources of the line positions of $^{15}$NH$_3$ available in the literature are collected, combined, and systematized to produce a self-consistent spectroscopic network of 21 095 $^{15}$NH$_3$ transitions covering 40 vibrational bands ranging up to 6818 cm$^{-1}$ and resulting in 2777 energy term values. These marvel energies are then used to replace the theoretical values in the CoYuTe-15 line list and also complemented by pseudo-marvel energies obtained by an isotopologue extrapolation using the previously reported marvel energies of the $^{14}$NH$_3$ parent isotopologue of ammonia. A list of 53 856 high-resolution transitions between marvel states and theoretical intensities is provided in the HITRAN format. Comparison with the recent experimental spectra of $^{15}$NH$_3$ illustrate the potential of the line list for detections and as an efficient assistant in spectroscopic assignments. The line list is available from www.exomol.com. Isotopologue ; HITRAN ; Physics ; Line (geometry) ; Potential energy ; Ab initio ; Spectral line ; Atomic physics ; Energy (signal processing) ; Extrapolation ; Quantum mechanics ; Geometry Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Advanced Chemical Physics Studies