jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Savruckis, Davids | Chen, Tony | Yin, Hujun
Source: Research Explorer (The University of Manchester) (article, 2023-05-12)
Field: Chemistry — Organic Chemistry

A Machine Learning Based Approach for Selection of SF<sub>6</sub> Alternatives Finding a suitable replacement for sulphur hexafluoride (SF<sub>6</sub>) in the gas insulated equipment is a major challenge facing the energy industry due to its incredibly high global warming potential (GWP), which is 25,200 times greater than that of CO<sub>2</sub> with an atmospheric lifetime of 3,200 years. There are around 114 million unique compounds in the PubChem database, and it is physically impossible to test all existing chemical compounds through laboratory scaled<br/>investigation. An iterative approach of mixture optimisation with a genetic algorithm can help narrow down the search space to a more feasible number of candidates. Besides a vast number of compounds and mixture combinations, there are also a range of parameters such as dielectric strength, boiling point, toxicity and GWP that must be collectively considered, which points to the application of advanced multi-objective optimisation techniques for balancing all the required properties. The benefit of the computational approach is clearly evident as the generated mixtures contain researched solutions reported in the literature such as C<sub>3</sub>F<sub>7</sub>CN and CF<sub>3</sub>I. Furthermore, the developed approach is effective at identifying an optimal set of mixtures from a large space of possible mixture combinations and ratios. Selection (genetic algorithm) ; Range (aeronautics) ; Set (abstract data type) ; Genetic algorithm ; Schedule ; Task (project management) ; PubChem Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Inorganic Fluorides and Related Compounds
Authors: Hendrik Holger Haddenhorst | Sumit Chakraborty | Klaus Hackl
Source: PAMM (article, 2023-10-26)
Field: Materials Science — Materials Chemistry

A model for the evolution size and composition of olivine crystals Abstract In this proceeding, a material model to describe the evolution of olivine crystals, in particular iron‐based Fayalite crystals, which are affected by the diffusion of magnesium ions, is introduced. These crystals are present in magma and understanding their behavior is an important aspect in improving prediction tools for volcanic eruptions. The model describes the development of the dislocation density, the concentration of magnesium over location and time, as well as the development of the size of the crystal over time. We discuss the model and the corresponding parameters. Furthermore, we present a numerical implementation of the model employing the platform Julia as well as a study on the influence of the various model parameters on the results. The results show a clear threshold between stable and unstable crystals. Olivine ; Fayalite ; Volcano ; Magnesium ; Dislocation ; Diffusion ; Magma ; Crystal (programming language) ; Materials science ; Crystal growth ; Geology ; Mineralogy ; Chemical physics ; Statistical physics ; Thermodynamics ; Crystallography ; Chemistry ; Computer science ; Physics ; Metallurgy ; Geochemistry ; Composite material Material Dynamics and Properties ; Theoretical and Computational Physics ; Geological and Geochemical Analysis
Authors: Mason Jones | Jean‐Pierre Delplanque | Daniel Moser | Theron Rodgers | Brian Weston
Source:  (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

A Machine Learning Approach to Part Scale Microstructure Predictions in LPBF Scale (ratio) ; Microstructure ; Computer science ; Artificial intelligence ; Machine learning ; Materials science ; Physics ; Metallurgy Machine Learning in Materials Science ; Powder Metallurgy Techniques and Materials ; Advanced materials and composites
Authors: E. B. Kovaleva | S. G. D’yachkova | A. A. Ganina | Igor' Kuzora | В. А. Сергеев
Source: Industrial laboratory Diagnostics of materials (article, 2023-07-25)
Field: Chemistry — Organic Chemistry

A new approach to determining the blending octane number of gaseous components of motor gasolines The octane number for gaseous components (GC) is currently determined using the calculation method proceeding from the hydrocarbon composition. The method provides determination of the research octane number (RON) only. A discrepancy between the actual and predicted values of the octane number thus determined leads to an overestimated introduction of these components into the fuel which results in the reduced fuel performance and economic indicators of the production. In this regard, the development of a new approach to the determination of the blending octane number of low-boiling components is extremely important for designing optimal formulations of motor fuels. A method for determining the blending octane numbers (both RON and MON) of motor gasoline gaseous components has been improved due to preliminary sample preparation by bubbling which provided taking into account the proportion of involving fractions of C 4 hydrocarbon and pentane-amylene along with the chemical nature of the base fuel components. It is shown that the value of the blending octane number for gaseous components depends on the hydrocarbon composition of the base component. Application of the developed method to determining the blending octane number of gaseous components of motor fuels allowed us to obtain optimal formulations of gasoline with the involvement of low-boiling by-products and increased the accuracy of forecasting the composition of fuels thus improving the economic performance of the production. Gasoline ; Octane rating ; Octane ; Hydrocarbon ; Motor fuel ; Hydrocarbon mixtures ; Pentane ; Process engineering ; Component (thermodynamics) ; Combustion ; Chemistry ; Organic chemistry ; Thermodynamics ; Engineering ; Physics Chemical Thermodynamics and Molecular Structure ; Technical Engine Diagnostics and Monitoring ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Jacob Calvert | Dana Randall
Source: arXiv (Cornell University) (preprint, 2023-11-18)
Field: Materials Science — Materials Chemistry

A local-global principle for nonequilibrium steady states The global steady state of a system in thermal equilibrium exponentially favors configurations with lesser energy. This principle is a powerful explanation of self-organization because energy is a local property of a configuration. For nonequilibrium systems, there is no such property for which an analogous principle holds, hence no common explanation of the diverse forms of self-organization they exhibit. However, a flurry of recent work demonstrates that a local property of configurations called "rattling" predicts the global steady states of a broad class of nonequilibrium systems. We interpret this emerging physical theory in terms of Markov processes to generalize and prove its main claims. Surprisingly, we find that the idea at the core of rattling theory is so general as to apply to equilibrium and nonequilibrium systems alike. Its predictions hold to an extent determined by the relative variance of, and correlation between, the local and global "parts" of an arbitrary steady state. We show how these key quantities characterize the local-global relationships of random walks on random graphs, various spin-glass dynamics, and models of animal collective behavior. Statistical physics ; Markov chain ; Non-equilibrium thermodynamics ; Stationary distribution ; Boltzmann constant ; Stationary state ; Boltzmann distribution ; Series (stratigraphy) ; Distribution (mathematics) ; Physics ; Chain (unit) ; Markov process ; Mathematics ; Quantum mechanics ; Statistics ; Mathematical analysis Material Dynamics and Properties ; Advanced Thermodynamics and Statistical Mechanics
Authors: Nianhang Lu | Yilin Wang | Shasha Xiao | Rui Zhang | Tao Xue | Xiao Hu | Sen Wu
Source: Microscopy and Microanalysis (article, 2023-01-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Combination System of a Thin Atomic Force Microscope and an Upright Raman Microscope for Position-Controllable Surface-Enhanced Raman Scattering Abstract In this study, we propose a novel atomic force microscope (AFM) combined with a Raman microscope for fabricating position-controllable surface-enhanced Raman scattering substrates. The head of the AFM is designed with an effective thickness of 7.3 mm and reserved an open space above the cantilever probe for the objective with high NA. Benefitti from the thin head, the homemade AFM can be easily integrated with the upright Raman microscope. The Raman microscope and AFM share the same XY piezo scanner and allow to a complimentary mapping of Raman mapping images. The new combination system is equipped with automated nano-manipulation functions which help to precisely assemble one-dimensional (1D) materials such as noble metal nanowires into the desired patterns. The experimental results demonstrate that our developed AFM-Raman system can be applied to fabricating and investigating position-controllable SERS substrates. The optical geometry of this new system also shows potential in other combinational applications. Raman microscope ; Raman spectroscopy ; Microscope ; Materials science ; Raman scattering ; Atomic force microscopy ; Optics ; Nanotechnology ; Microscopy ; Scanner ; Nanowire ; Optoelectronics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Near-Field Optical Microscopy
Authors: Bernd Schmidt | Véronique Van Speybroeck | Louis Vanduyfhuys
Source: Ghent University Academic Bibliography (Ghent University) (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Light olefin diffusion in ZIF-8 : a balance between enthalpy and entropy Enthalpy ; Entropy (arrow of time) ; Detailed balance ; Diffusion ; Balance (ability) Metal-Organic Frameworks: Synthesis and Applications ; Spectroscopy and Quantum Chemical Studies ; Solid-state spectroscopy and crystallography
Authors: Liang Fang | Yanqin Xun | Wenyi Wu | Jianmei Fu
Source: Frontiers in Physics (article, 2023-08-04)
Field: Chemistry — Spectroscopy

Based on laser energy absorption ratio differential algorithm methane concentration detection system To reduce the interference of other gases and improve the detection accuracy in CH 4 concentration detection, a CH 4 concentration detection system is proposed, and a ratio differential algorithm is designed. The difference value of the absorbed light intensity between chamber 1 and chamber 2 used to suppress the calculation of CH 4 concentration by other component gases. The high concentration of CH 4 gas in chamber 3 used to obtain the accurate position of the characteristic absorption peak, and it is applied as a boundary condition for data extraction in chamber 1. Two sets of gases chamber differential calculations were used, one set was used to calculate the differential value of laser energy at the characteristic position of CH 4 absorption, and the other set was used to calculate the differential value of laser energy for the other gases. Then, calculate the proportion coefficients of the two sets of difference values to obtain the CH 4 concentration inversion function using this structure. The interfering gases include C 2 H 6 , SO 2 and CO 2 . A total of 1,000 sets for sample data were collected for the mixed gas, with 400 sets as the sample data and the rest as the test samples. The results show that the accuracy of CH 4 concentration inversion by this algorithm is about 3 times that of traditional algorithm. The algorithm modeling time is approximately 1/4 of that of traditional methods. It has certain advantages in detecting CH 4 concentration in environments with interfering gases. Analytical Chemistry (journal) ; Absorption (acoustics) ; Methane ; Laser ; Position (finance) ; Chemistry ; Algorithm ; Computational physics ; Atomic physics ; Mathematics ; Physics ; Optics ; Chromatography Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Air Quality Monitoring and Forecasting
Authors: Zijun Gao | Qingyuan Zhao
Source: arXiv (Cornell University) (preprint, 2023-03-02)
Field: Chemistry — Spectroscopy

Simultaneous Hypothesis Testing Using Internal Negative Controls with An Application to Proteomics Negative control is a common technique in scientific investigations and broadly refers to the situation where a null effect (''negative result'') is expected. Motivated by a real proteomic dataset, we will present three promising and closely connected methods of using negative controls to assist simultaneous hypothesis testing. The first method uses negative controls to construct a permutation p-value for every hypothesis under investigation, and we give several sufficient conditions for such p-values to be valid and positive regression dependent on the set (PRDS) of true nulls. The second method uses negative controls to construct an estimate of the false discovery rate (FDR), and we give a sufficient condition under which the step-up procedure based on this estimate controls the FDR. The third method, derived from an existing ad hoc algorithm for proteomic analysis, uses negative controls to construct a nonparametric estimator of the local false discovery rate. We conclude with some practical suggestions and connections to some closely related methods that are propsed recently. False discovery rate ; Construct (python library) ; Multiple comparisons problem ; Null hypothesis ; Statistical hypothesis testing ; Estimator ; Permutation (music) ; Nonparametric statistics ; Computer science ; Null (SQL) ; Set (abstract data type) ; Extension (predicate logic) ; Statistics ; p-value ; Value (mathematics) ; Algorithm ; Mathematics ; Data mining ; Biology Advanced Proteomics Techniques and Applications ; Statistical Methods in Clinical Trials ; Gene Regulatory Network Analysis
Authors: B. M. Kalynyak
Source: Journal of Mathematical Sciences (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Temperature Fields that do not Cause Stresses in an Inhomogeneous Axisymmetric Hollow Cylinder Cylinder ; Thermal conduction ; Rotational symmetry ; Mechanics ; Fourier number ; Heat transfer ; Convection ; Thermal ; Cylindrical coordinate system ; Mathematics ; Field (mathematics) ; Fourier series ; Convective heat transfer ; Materials science ; Mathematical analysis ; Thermodynamics ; Geometry ; Physics ; Heat transfer coefficient Structural mechanics and materials ; Heat Transfer and Mathematical Modeling ; Composite Structure Analysis and Optimization
Authors: Pengfei Wang | Zhongzhi Guo | You Huang | Mingcheng Cai | Chunxing Li | M. Shen | Mengqi Wang | Pei Yu | Ya Wang | Fazhan Shi | Jiangfeng Du
Source: Research Square (preprint, 2023-07-18)
Field: Materials Science — Materials Chemistry

Wide-field Fourier magnetic imaging with electron spins in diamond Abstract Wide-field magnetic imaging based on nitrogen-vacancy (NV) centers in diamond has been shown the applicability in material and biological science. However, the spatial resolution is set to optical diffraction limit (&gt;200 nm) because of the optical real-space localization and readout of NV centers. Here, we report the wide-field Fourier magnetic imaging technique to improve the spatial resolution to beyond the optical diffraction limit while the large field of view is kept. Our method relies on the widefield pulsed magnetic field gradient encoding to the NV spins and the Fourier transform under pixel related spatial filters. We show the improvement of spatial resolution of up to 20 times compared to the optical resolution and demonstrated the wide-field super-resolution magnetic imaging of a gradient magnetic field. This technique paves a way in efficient magnetic imaging for nanoscale fine structures with large dimension. Spins ; Diamond ; Fourier transform ; Magnetic field ; Electron ; Field (mathematics) ; Materials science ; Condensed matter physics ; Nuclear magnetic resonance ; Physics ; Nanotechnology ; Quantum mechanics Diamond and Carbon-based Materials Research ; Force Microscopy Techniques and Applications ; High-pressure geophysics and materials
Authors: Prutyay Gautam | Praveen Singh | Mrinal | Akash Kumar Bhaskar | Sukriti Sacher | Yashesh Dagar | Trayambak Basak | Shantanu Sengupta | Arjun Ray
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-11-28)
Field: Chemistry — Spectroscopy

DIGEST: An online tool for designing of multiple reaction monitoring assays ABSTRACT Targeted proteomics using multiple reaction monitoring (MRM) assays enables fast and sensitive detection of a preselected set of target peptides. This technique utilizes the specificity of precursors to product transitions for quantitative analysis of multiple proteins in a single sample. The success of an MRM experiment depends on the selection of transitions however, given the existing resources, accurately predicting signal intensity of peptides and their fragmentation patterns ab initio is challenging task. We present an alternative for rapid design of MRM transitions for proteomics research: DIGEST. Our method predicts the b and y ions with +1 and +2 charge produced in a collision cell of a mass spectrometer from peptides of multiple proteotypically digested proteins. Additionally, by using the existing knowledge of the fundamental rules for designing transitions, the tool provides optimal MRM transitions, negating the need to undertake prior “discovery” MS studies. We demonstrate that our algorithm is directed toward the selection of MRM precursor and product-ions pairs, and can avoid the pitfalls of interference due to cross-contamination of samples by selecting ion combinations that uniquely map to target peptides. Comparison with SRMAtlas showed that DIGEST successfully predicted the peptide and production pairs in the majority of cases. We believe that DIGEST will facilitate rapid design of MRM assays with increased specificity, reducing the overall time required to design an MRM assay for routine mass-spectrometry. DIGEST is available as a web-based tool at https://digest.raylab.iiitd.edu.in/ Selected reaction monitoring ; Mass spectrometry ; Fragmentation (computing) ; Proteomics ; Quantitative proteomics ; Chemistry ; Computer science ; Computational biology ; Data mining ; Tandem mass spectrometry ; Chromatography ; Biology ; Biochemistry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Simon Wredh | Yunzheng Wang | Joel K. W. Yang | Robert E. Simpson
Source: arXiv (Cornell University) (preprint, 2023-08-08)
Field: Materials Science — Materials Chemistry

Multi-level Optical Switching by Amorphization in Single- and Multi- Phase Change Material Structures The optical properties of phase-change materials (PCM) can be tuned to multiple levels by controlling the transition between their amorphous and crystalline phases. In multi-material PCM structures, the number of discrete reflectance levels can be increased according to the number of PCM layers. However, the effect of increasing number of layers on quenching and reversibility has not been thoroughly studied. In this work, the phase-change physics and thermal conditions required for reversible switching of single and multi-material PCM switches are discussed based on thermo-optical phase-change models and laser switching experiments. By using nanosecond laser pulses, 16 different reflectance levels in Ge2Sb2Te5 are demonstrated via amorphization. Furthermore, a multi-material switch based on Ge2Sb2Te5 and GeTe with four discrete reflectance levels is experimentally proven with a reversible multi-level response. The results and design principles presented herein will impact active photonics applications that rely on dynamic multi-level operation, such as optical computing, beam steering, and next-generation display technologies. Materials science ; Phase-change material ; Nanosecond ; Optical switch ; Photonics ; Amorphous solid ; Laser ; Optoelectronics ; Phase change ; Phase (matter) ; Thermal ; Switching time ; Reflectivity ; Phase transition ; Optics ; Engineering physics ; Physics ; Chemistry ; Thermodynamics Phase-change materials and chalcogenides ; Optical Polarization and Ellipsometry ; Chalcogenide Semiconductor Thin Films
Authors: Ming Zhang | Junyao Zhang | Chaowei Cui | Baozhu Wang | Lin Yang | Ruihong Wu | Xiuqing Zhang
Source: Research Square (preprint, 2023-04-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Accurate inverse design for high-efficiency and broadband terahertz devices by co-simulation with genetic algorithms Abstract Terahertz (THz) waves have become a research hotspot in recent years due to their unique advantages, and metasurface-based devices in the terahertz band have outstanding practical applications as the core for the development of terahertz science and technology. However, with the increasing complexity of the metasurface structures, the design methods have become more and more difficult, which hinders the further practical application of terahertz metasurface devices. In this study, we combined MATLAB with the rigorous electromagnetic field simulation software CST (Computer Simulation Technology) to perform a co-simulation method for the design of high-efficiency and broadband THz metasurface devices. In the proposed design method, genetic algorithm (GA) is embedded to realize automatic and inverse design. Aiming to the different requirements of high-efficiency and broadband THz metasurface devices, different objective functions are set to optimize the design of different types of THz metasurface devices. As proofs-of-concept demonstration, three types of high efficiency and broadband THz metasurface devices have been designed by this method, including absorber, polarization convertor and frequency filter. After optimization by GA, we obtained dual metasurface absorber with absorbance of 90% in the range of 0.49 ~ 3.68 THz. The low-pass filter exhibits good filter property, and the polarization converter has a polarization conversion ratio (PCR) greater than 90% in the range of 0.69 ~ 1.52 THz. Based on the rigorous electromagnetic simulation and genetic algorithm, the proposed design method can realize automatic and inverse design with high reliability, compared to the theoretical model based on catenary e-field theory. This study provides an important guiding role and an efficient method for designing and optimizing required metasurface devices with practical applied value. Terahertz radiation ; Broadband ; Computer science ; MATLAB ; Electronic engineering ; Inverse ; Optoelectronics ; Materials science ; Engineering ; Telecommunications ; Mathematics Metamaterials and Metasurfaces Applications ; Millimeter-Wave Propagation and Modeling ; Antenna Design and Analysis
Authors: Oussama Rejeb | Achraf Ghorbel | Maryam Nooman AlMallahi | Tareq Salameh | Mahmoud Elgendi | Abdul Hamid | Maâmar Bettayeb | Chaouki Ghenaï | Mamdouh El Haj Assad
Source: SPIRE - Sciences Po Institutional REpository (article, 2023-10-30)
Field: Materials Science — Materials Chemistry

Evaluation Performance of Concentrated Solar Photovoltaic Thermoelectric Collector Using Air as Cooling Fluid Under Hot Climatic Conditions International audience Photovoltaic system ; Thermoelectric effect ; Materials science ; Environmental science ; Thermoelectric cooling ; Photovoltaic thermal hybrid solar collector ; Solar energy ; Nuclear engineering ; Engineering physics ; Optoelectronics ; Electrical engineering ; Engineering ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Solar Thermal and Photovoltaic Systems ; Diverse Academic Research Analysis