jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sebastian Bichelmaier | Jesús Carrete | Georg K. H. Madsen
Source: International Journal of Quantum Chemistry (article, 2023-02-02)
Field: Materials Science — Materials Chemistry

Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations Abstract Given the cost of ab‐initio calculations, predictive studies of temperature‐dependent phenomena in strongly anharmonic systems pose a serious challenge. Using a relatively inexpensive surrogate model for the potential energy surface to build temperature‐dependent effective harmonic potentials is a possible solution. Automatic differentiation makes high‐order Taylor potentials as surrogate models a relatively accessible possibility. Here Lennard‐Jones clusters and solids are used as a test bench on which to perform a detailed analysis of such a procedure. It is found that results might only be valid in a narrow temperature regime, outside of which the local nature of Taylor expansions leads to drastic artifacts in the free energies and derived quantities such as the thermal expansion. Those shortcomings are traced to the limited flexibility of polynomials as approximants and are therefore fundamental. The observed behavior is confirmed using density functional theory on a five‐atom silver cluster. A global interpolation strategy, in the form of a neural‐network force field, is suggested as a better path to cost‐effective surrogate models. Anharmonicity ; Taylor series ; Interpolation (computer graphics) ; Statistical physics ; Series (stratigraphy) ; Power series ; Flexibility (engineering) ; Coupled cluster ; Harmonic ; Ab initio ; Physics ; Mathematics ; Classical mechanics ; Quantum mechanics ; Mathematical analysis Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; nanoparticles nucleation surface interactions
Authors: Tianchi Li | Fang Liu | Jia Zhou | Chen Zuo | Taihong Yan | Weifang Zheng
Source: Processes (article, 2023-08-03)
Field: Materials Science — Materials Chemistry

Establishment and Verification of the Kinetics Model of Uranium Continuous Dissolution by Using Discrete Element Method Continuous dissolution of spent fuel is indeed one of the key technologies that can significantly improve the efficiency and stability of spent fuel reprocessing. The China Institute of Atomic Energy designed a prototype rotary drum dissolver, and the dissolution behavior of UO2 pellets in the dissolver was calculated using the Discrete Element Method. A kinetic equation was established to model the dissolution behavior, considering variables such as temperature, nitric acid concentration, and stirring intensity. The calculations showed that complete pellet dissolution took about 10 h in the continuous reaction, compared to 6 h in the batch dissolution experiment due to the gradual decrease in nitric acid concentration. A 16 h continuous dissolution experiment confirmed the calculated results, with a deviation of 10.8% between the simulation and experiment in terms of the mass of dissolved pellets. It was also found that it takes approximately 30 h to reach equilibrium in the continuous rotary dissolver, with a nitric acid concentration of 2.8 mol/L and a uranium concentration of 243 g/L at equilibrium. Dissolution ; Nitric acid ; Pellets ; Uranium ; Pellet ; Chemistry ; Analytical Chemistry (journal) ; Nuclear chemistry ; Materials science ; Chromatography ; Inorganic chemistry ; Metallurgy ; Physical chemistry Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear reactor physics and engineering
Authors: Douglas Ricardo Souza | Amanda Ribeiro Martins da Silva | Graziella E. Ronsein
Source: Journal of Lipid Research (article, 2023-06-05)
Field: Chemistry — Spectroscopy

Strategies for consistent and automated quantification of HDL proteome using data-independent acquisition The introduction of mass spectrometry-based proteomics has revolutionized the high-density lipoprotein (HDL) field, with the description, characterization, and implication of HDL-associated proteins in an array of pathologies. However, acquiring robust, reproducible data is still a challenge in the quantitative assessment of HDL proteome. Data-independent acquisition (DIA) is a mass spectrometry methodology that allows the acquisition of reproducible data, but data analysis remains a challenge in the field. To date, there is no consensus on how to process DIA-derived data for HDL proteomics. Here, we developed a pipeline aiming to standardize HDL proteome quantification. We optimized instrument parameters and compared the performance of four freely available, user-friendly software tools (DIA-NN, EncyclopeDIA, MaxDIA, and Skyline) in processing DIA data. Importantly, pooled samples were used as quality controls throughout our experimental setup. A careful evaluation of precision, linearity, and detection limits, first using E. coli background for HDL proteomics and second using HDL proteome and synthetic peptides, was undertaken. Finally, as a proof of concept, we employed our optimized and automated pipeline to quantify the proteome of HDL and apolipoprotein B-containing lipoproteins. Our results show that determination of precision is key to confidently and consistently quantifying HDL proteins. Taking this precaution, any of the available software tested here would be appropriate for quantification of HDL proteome, although their performance varied considerably. Proteome ; Proteomics ; Pipeline (software) ; Computer science ; Quantitative proteomics ; Mass spectrometry ; Computational biology ; Apolipoprotein B ; Bioinformatics ; Chemistry ; Chromatography ; Biology ; Biochemistry ; Cholesterol Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Machine Learning in Bioinformatics
Authors: Joseph Doh Wook Kim | Pamela Brunswick | Dayue Shang | Philip D. Evans
Source: Wood and Fiber Science (article, 2023-07-23)
Field: Chemistry — Organic Chemistry

DISTINGUISHING NATIVE AND PLANTATION-GROWN MAHOGANY (SWIETENIA MACROPHYLLA) TIMBER USING CHROMATOGRAPHY AND HIGH-RESOLUTION QUADRUPOLE TIME-OF-FLIGHT MASS SPECTROMETRY Plantation-grown mahogany (Swietenia macrophylla) from Fiji has been preferred as a sus- tainable wood source for the craftingof electric guitars because its trade is not restricted by Convention on International Trade in Endangered Species of Wild Fauna andFlora (CITES), unlike S. macrophylla sourced from native forests. Ability to differentiate between the two wood types would deter sale of illegally harvested native-grown S. macrophylla to luthiers and other artisans. The chemical composition of wood is inﬂuenced bycambial age and geographical factors, and there are chemical differences between S. macrophylla grown in different regions. Thisstudy tested the ability of high-resolution mass spectrometry to chemotypically dif- ferentiate plantation-grown Fijian S. macrophylla from the same wood species obtained from native forests. Multiple heartwood specimens of both wood types were extracted and chromatographically proﬁled using gas and liquid chromatography tandem high-resolution quadrupole time-of-ﬂight massspectrometry (GC/QToF, LC/QToF). Visual comparison of mass spectral ions, together with modern analytical data-mining techniques,were employed to screen the results. Principal component analysis scatter plots with 95% conﬁdence ellipses showed unambiguousseparation of the two wood types by GC/LC/QToF. We conclude that screening of heartwood extractives using high-resolution massspectrometry offers an effective way of identifying and sepa- rating plantation-grown Fijian S. macrophylla from wood grown in native forests. Swietenia macrophylla ; Hardwood ; High resolution ; Chemistry ; Mass spectrometry ; Botany ; Horticulture ; Environmental science ; Chromatography ; Biology ; Geography ; Archaeology Wood and Agarwood Research ; Plant Diversity and Evolution ; Plant biochemistry and biosynthesis
Authors: Qiuyu Zhang | Dingquan Liu | Sheng Zhou | Gang Chen | Junli Su | Leihao Sun | Yunbo Xiong | Xingyu Li
Source: Nanomaterials (article, 2023-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quasi-Freeform Metasurfaces for Wide-Angle Beam Deflecting and Splitting Metasurfaces attracted extensive interests due to their outstanding ability to manipulate the wavefront at a subwavelength scale. In this study, we demonstrated quasi-freeform metasurfaces in which the radius, location, and height of the nanocylinder building blocks were set as optimized structure parameters, providing more degrees of freedom compared with traditional gradient metasurfaces. Given a desired wavefront shaping objective, these structure parameters can be collectively optimized utilizing a hybrid optimized algorithm. To demonstrate the versatility and feasibility of our method, we firstly proposed metasurfaces with deflecting efficiencies ranging from 86.2% to 94.8%, where the deflecting angles can vary in the range of 29°-75.6°. With further study, we applied our concept to realize a variety of high-efficiency, wide-angle, equal-power beam splitters. The total splitting efficiencies of all the proposed beam splitters exceeded 89.4%, where a highest efficiency of 97.6%, a maximum splitting angle of 75.6°, and a splitting uniformity of 0.33% were obtained. Considering that various deflecting angles, and various splitting channels with different splitting angles, can be realized by setting the optical response of metasurfaces as the optimization target, we believe that our method will provide an alternative approach for metasurfaces to realize desired wavefront shaping. Optics ; Beam (structure) ; Materials science ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Orbital Angular Momentum in Optics
Authors: Monica S. Schoenenberger | Willi Halfter | Alexia Ferrand | Kathrin Halfter | Alexandar Tzankov | Hendrik P. N. Scholl | Paul B. Henrich | Christophe Monnier
Source: FEBS Journal (article, 2023-11-21)
Field: Materials Science — Surfaces, Coatings and Films

The biophysical and compositional properties of human basement membranes Basement membranes are among the most widespread, non-cellular functional materials in metazoan organisms. Despite this ubiquity, the links between their compositional and biophysical properties are often difficult to establish due to their thin and delicate nature. In this article, we examine these features on a molecular level by combining results from proteomics, elastic, and nanomechanical analyses across a selection of human basement membranes. Comparing results between these different membranes connects certain compositional attributes to distinct nanomechanical signatures and further demonstrates to what extent water defines these properties. In all, these data underline BMs as stiff yet highly elastic connective tissue layers and highlight how the interplay between composition, mechanics and hydration yields such exceptionally adaptable materials. Membrane ; Materials science ; Chemistry Polymer Surface Interaction Studies ; Cellular Mechanics and Interactions ; Lipid Membrane Structure and Behavior
Authors: Robin Löffler | Stephan Tremmel | Rüdiger Hornfeck
Source: Preprints.org (preprint, 2023-02-23)
Field: Materials Science — Materials Chemistry

Owl Neck Spine inspired, Additively Manufactured, Joint Assemblies with Shape Memory Alloy Wire Actuators Nature provides plenty of good examples for simple and very efficient joint assemblies. One example is the enormously flexible cervical spine of American barn owls, which consists of 14 cervical vertebrae. Each pair of vertebrae produces a comparatively small individual movement in order to provide a large overall movement of the entire cervical spine. The biomimetic replication of such joints is difficult due to the delicate and geometric unrestricted joint shapes as well as the muscles that have to be mimicked. Using X-ray as well as micro computed tomography images and with the utilisation of additive manufacturing, it is possible to produce the owl neck vertebrae in scaled-up form, to analyse them and then to transfer them into technically usable joint assemblies. The muscle substitution of these joints is realised by smart materials actuators in the form of shape memory alloy wire actuators. This actuator technology is outstanding for its muscle-like movement and for its enormous energy density [1,2]. The disadvantage of this wire actuator technology is the low rate of contraction, which means that a large length of wire has to be installed to generate adequate movement. For this reason, the actuator wires are integrated into additively manufactured carrier components to mimic the biological joints. This results in joint designs that compensate for the disadvantages of the small contraction of the actuators by intelligently installing large wire lengths on comparatively small installation spaces, while also providing a sufficient force output. With the help of a test rig, the developed technical joint variants are examined and evaluated. This demonstrates the technical applicability of this bionic joints. Actuator ; Joint (building) ; Shape-memory alloy ; USable ; Mechanical engineering ; Computer science ; Structural engineering ; Engineering ; Artificial intelligence Shape Memory Alloy Transformations ; Anatomy and Medical Technology
Authors: Roman Y. Pishchalnikov | Denis D. Chesalin | Vasiliy A. Kurkov | Uliana A. Shkirina | P. K. Laptinskaya | В.С. Новиков | Sergey Kuznetsov | A.P. Ražjivin | Maksim Moskovskiy | Alexey S. Dorokhov | Andrey Yu. Izmailov | Sergey V. Gudkov
Source: Plants (article, 2023-12-15)
Field: Chemistry — Analytical Chemistry

A Prototype Method for the Detection and Recognition of Pigments in the Environment Based on Optical Property Simulation The possibility of pigment detection and recognition in different environments such as solvents or proteins is a challenging, and at the same time demanding, task. It may be needed in very different situations: from the nondestructive in situ identification of pigments in paintings to the early detection of fungal infection in major agro-industrial crops and products. So, we propose a prototype method, the key feature of which is a procedure analyzing the lineshape of a spectrum. The shape of the absorption spectrum corresponding to this transition strongly depends on the immediate environment of a pigment and can serve as a marker to detect the presence of a particular pigment molecule in a sample. Considering carotenoids as an object of study, we demonstrate that the combined operation of the differential evolution algorithm and semiclassical quantum modeling of the optical response based on a generalized spectral density (the number of vibronic modes is arbitrary) allows us to distinguish quantum models of the pigment for different solvents. Moreover, it is determined that to predict the optical properties of monomeric pigments in protein, it is necessary to create a database containing, for each pigment, in addition to the absorption spectra measured in a predefined set of solvents, the parameters of the quantum model found using differential evolution. Pigment ; Biological system ; Representation (politics) ; Quantum ; Feature (linguistics) ; Absorption (acoustics) ; Semiclassical physics ; Computer science ; Monomer ; Set (abstract data type) ; Materials science ; Property (philosophy) ; Molecule ; Chemical physics ; Pattern recognition (psychology) ; Chemistry ; Artificial intelligence ; Optics ; Physics ; Quantum mechanics ; Organic chemistry ; Polymer ; Composite material Spectroscopy and Chemometric Analyses ; Antioxidant Activity and Oxidative Stress ; Photosynthetic Processes and Mechanisms
Authors: Tai Nguyen | Bhubesh Murugappan Balasubramaniam | Nicholas Fylstra | Racheal P. S. Huynh | George K. H. Shimizu | Arvind Rajendran
Source: ChemRxiv (preprint, 2023-10-17)
Field: Chemistry — Inorganic Chemistry

Competitive CO2/H2O Adsorption on CALF-20 The equilibrium and breakthrough studies of the H2O adsorption and the competition of CO2/H2O on a physisorbent MOF CALF-20, commercialized for CO2 capture from cement plants, are reported. Volumetric measurements and thermogravimetry were used to measure the water isotherm at various temperatures and relative humidity (RH) values. A Cubic-Langmuir model was used to describe the water isotherms at different temperatures. Both adsorption and desorption dynamic column breakthrough experiments were performed at different RH values to examine different transitions in the isotherm. To quantify the competitive adsorption of CO2 and H2O, both thermogravimetric analysis and dynamic column breakthrough techniques were required. A wide range of relative humidity (RH) values was considered, i.e., 10% to 90% RH. CALF-20 showed high CO2 loadings for RH was smaller than 47%; showing its exceptional capacity to be deployed for CO2 capture from industrial flue gas. Beyond 70% RH, water was strongly adsorbed, resulting in a significant loss of CO2 capacity. In the presence of CO2, CALF-20 showed an unique phenomena where water adsorption was suppressed making it more favourable for practical applications. The modified Langmuir isotherm model was used to describe the competitive CO2 loading as a function of water loadings and temperatures. A one-dimensional column model simulates the water dynamic column breakthrough and competitive CO2/H2O breakthroughs. Both concentration profiles and temperature histories agreed with the experimental results. Adsorption ; Relative humidity ; Thermogravimetric analysis ; Desorption ; Langmuir ; Langmuir adsorption model ; Thermogravimetry ; Flue gas ; Chemistry ; Gravimetric analysis ; Materials science ; Analytical Chemistry (journal) ; Thermodynamics ; Chromatography ; Organic chemistry ; Inorganic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Zhiqiu Yao | Pei Nie | Xinxin Zhang | Chao Chen | Zhigao An | Ke Wei | Junwei Zhao | Haimiao Lv | Kaifeng Niu | Ying Yang | Wenna Zou | Liguo Yang
Source: Foods (article, 2023-03-12)
Field: Chemistry — Analytical Chemistry

Establishment and Validation of Fourier Transform Infrared Spectroscopy (FT–MIR) Methodology for the Detection of Linoleic Acid in Buffalo Milk Buffalo milk is a dairy product that is considered to have a higher nutritional value compared to cow's milk. Linoleic acid (LA) is an essential fatty acid that is important for human health. This study aimed to investigate and validate the use of Fourier transform mid-infrared spectroscopy (FT-MIR) for the quantification of the linoleic acid in buffalo milk. Three machine learning models were used to predict linoleic acid content, and random forest was employed to select the most important subset of spectra for improved model performance. The validity of the FT-MIR methods was evaluated in accordance with ICH Q2 (R1) guidelines using the accuracy profile method, and the precision, the accuracy, and the limit of quantification were determined. The results showed that Fourier transform infrared spectroscopy is a suitable technique for the analysis of linoleic acid, with a lower limit of quantification of 0.15 mg/mL milk. Our results showed that FT-MIR spectroscopy is a viable method for LA concentration analysis. Linoleic acid ; Conjugated linoleic acid ; Fourier transform infrared spectroscopy ; Detection limit ; Food science ; Fatty acid ; Chemistry ; Fourier transform ; Spectroscopy ; Analytical Chemistry (journal) ; Chromatography ; Mathematics ; Biochemistry ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Meat and Animal Product Quality
Authors: Xuemei Zhang | Boris A. Vinatzer | Song Li
Source: Research Square (preprint, 2023-12-26)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging Analysis for the Early Detection of Tomato Bacterial Leaf Spot Disease Hyperspectral imaging ; Leaf spot ; Biology ; Spots ; Pathogen ; Horticulture ; Botany ; Artificial intelligence ; Computer science ; Microbiology Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Smart Agriculture and AI
Authors: Toshiaki Natsuki | Jun Natsuki
Source: Nanomaterials (review, 2023-06-09)
Field: Materials Science — Materials Chemistry

Constitutive Modeling of Mechanical Behaviors of Carbon-Based CNTs and GSs, and Their Sensing Applications as Nanomechanical Resonators: A Review Carbon-based nanomaterials, including carbon nanotubes (CNTs) and graphene sheets (GSs), have garnered considerable research attention owing to their unique mechanical, physical, and chemical properties compared with traditional materials. Nanosensors are sensing devices with sensing elements made of nanomaterials or nanostructures. CNT- and GS-based nanomaterials have been proved to be very sensitive nanosensing elements, being used to detect tiny mass and force. In this study, we review the developments in the analytical modeling of mechanical behavior of CNTs and GSs, and their potential applications as next-generation nanosensing elements. Subsequently, we discuss the contributions of various simulation studies on theoretical models, calculation methods, and mechanical performance analyses. In particular, this review intends to provide a theoretical framework for a comprehensive understanding of the mechanical properties and potential applications of CNTs/GSs nanomaterials as demonstrated by modeling and simulation methods. According to analytical modeling, nonlocal continuum mechanics pose small-scale structural effects in nanomaterials. Thus, we overviewed a few representative studies on the mechanical behavior of nanomaterials to inspire the future development of nanomaterial-based sensors or devices. In summary, nanomaterials, such as CNTs and GSs, can be effectively utilized for ultrahigh-sensitivity measurements at a nanolevel resolution compared to traditional materials. Nanomaterials ; Carbon nanotube ; Nanotechnology ; Materials science ; Nanosensor ; Graphene ; Characterization (materials science) ; Nanomechanics ; Nanoelectromechanical systems ; Nanoparticle ; Atomic force microscopy ; Nanomedicine Carbon Nanotubes in Composites ; Mechanical and Optical Resonators ; Nonlocal and gradient elasticity in micro/nano structures