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Computational Reverse engineering Analysis of Scattering Experiments Method for Interpretation of 2D Small-Angle Scattering Profiles (CREASE-2D)

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arXiv 2024年

作者： Akepati, Sri Vishnuvardhan Reddy Gupta, Nitant Jayaraman, Arthi Data Science Program University of Delaware NewarkDE19716 United States Department of Chemical and Biomolecular Engineering University of Delaware NewarkDE19716 United States Department of Materials Science and Engineering University of Delaware NewarkDE19716 United States

Characterization of structural diversity within soft materials is key for engineering new materials for various applications. Small-angle scattering (SAS) is a widely used characterization technique that provides structural information in soft materials at varying length scales (nm to microns). The typical output of a SAS measurement is the scattered intensity I(q) as a function of q, the scattered wavevector with respect to the incident wave. The scattered wavevector q is represented by its magnitude |q| ≡ q (in inverse distance units) and azimuthal angle θ. While structures with isotropic spatial arrangement can be interpreted by analysis of azimuthally averaged one-dimensional (1D) scattering profile, to understand anisotropic spatial arrangements, one has to interpret the two-dimensional (2D) scattering profile, I(q, θ). Manual interpretation of such 2D profiles is complicated, and usually involves fitting of approximate analytical models to azimuthally averaged sections of the 2D profile. In this paper, we present a new method called CREASE-2D that interprets, without any azimuthal averaging, the entire 2D scattering profile, I(q, θ), and outputs the relevant structural features. CREASE-2D is an extension of the ‘computational reverse engineering analysis for scatting experiments’ (CREASE) method that has been used successfully to analyze 1D SAS profiles for a variety of soft materials. CREASE uses a genetic algorithm for optimization and an artificial neural network (ANN) as the surrogate machine learning (ML) model for fast calculation of 1D ‘computed’ scattering profiles that are then compared to the experimental 1D scattering profiles in the optimization. CREASE-2D goes beyond CREASE by enabling analysis of 2D scattering profiles, which is far more challenging to interpret than the azimuthally averaged 1D profiles. Further, we use XGBoost as the surrogate ML model in CREASE-2D, in place of ANNs, to relate structural features to the I(q, θ) profile. The CREA

关键词： Inverse problems

Intercalated Graphene and Colloidal Quantum Dots as a novel Architecture for UV/ Vis/NIR Multispectral Photodetection

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Intercalated Graphene and Colloidal Quantum Dots as a novel ...

IEEE Research and Applications of Photonics In Defense Conference (RAPID)

作者： J.Y. Shang S. Ahn O. Vazquez Mena Program in Materials Science and Engineering University of California San Diego La Jolla USA Department of Nanoengineering University of California San Diego/ La Jolla USA

We present a compact hybrid architecture of intercalated graphene and PbS quantum dots with independent electrical contacts for each graphene layer that allowing for detection of different spectral bands for each grap... 详细信息

ISBN: (数字)9798350373097

ISBN: (纸本)9798350373103

关键词： Electrodes Optical interferometry Graphene Quantum dots Lead Photodetectors Photoconductivity

Bone quality in zebrafish vertebrae improves after alendronate administration in a glucocorticoid-induced osteoporosis model

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Journal of the Mechanical Behavior of Biomedical materials 2024年 154卷 106521页

作者： Bohns, Fabio Rocha Akhtar, Riaz Chuang, Yung-Jen Chen, Po-Yu Department of Materials Science and Engineering National Tsing Hua University Hsinchu Taiwan Department of Mechanical Materials and Aerospace Engineering University of Liverpool Liverpool United Kingdom International Intercollegiate Ph.D. Program National Tsing Hua University Hsinchu Taiwan School of Medicine National Tsing Hua University Hsinchu Taiwan

Glucocorticoid-induced osteoporosis (GIOP) changes the microarchitecture of bones and often leads to the reduction of bone-mineral density (BMD) and increased fracture rates. Zebrafish has been used as an alternative model for GIOP, however, the interaction of GIOP, and its treatment, with zebrafish bone morphometrics and mechanical properties, remains a challenge. Thus, this study aimed to evaluate the effects of prednisolone and alendronate on the properties of zebrafish vertebrae. Adult 7-month-old zebrafish were distributed into four groups: control (CTRL), prednisolone-only (PN), alendronate-only (ALN), and the sequential use of both medicines (PN + ALN). Fish skeletons were scanned via micro-tomography (n = 3) to obtain vertebra morphometrics (e.g., BMD). Bone morphology was assessed using scanning electron microscopy (n = 4) and the biomechanical behaviour with nanoindentation technique (n = 3). The BMD decreased in PN (426.08 ± 18.58 mg/cm3) and ALN (398.23 ± 10.20 mg/cm3) groups compared to the CTRL (490.43 ± 41.96 mg/cm3) (p 3) (p > 0.05). The bone layered structures remain preserved in all groups. The vertebrae of the groups that received ALN and PN + ALN, displayed higher modulus of elasticity (27.27 ± 1.59 GPa and 25.68 ± 2.07 GPa, respectively) than the CTRL (22.74 ± 1.60 GP) (p © 2024 Elsevier Ltd

关键词： Bone

Optimizing cultivation strategies and scaling up for fucoxanthin production using Pavlova sp.

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Bioresource Technology 2024年 399卷 130609页

作者： Chen, Chun-Yen Liu, Ping-Yung Chang, Yu-Han Nagarajan, Dillirani Latagan, Mary Joy D. de Luna, Mark Daniel G. Chen, Jih-Heng Chang, Jo-Shu University Center for Bioscience and Biotechnology National Cheng Kung University Tainan Taiwan Department of Biotechnology and Bioindustry Sciences National Cheng Kung University Tainan701 Taiwan Department of Chemical Engineering National Cheng Kung University Tainan Taiwan Institute of Aquatic Science and Technology College of Hydrosphere Science National Kaohsiung University of Science and Technology Nanzih Campus Kaohsiung City Taiwan Energy Engineering Program National Graduate School of Engineering University of the Philippines Diliman Quezon City1101 Philippines Environmental Engineering Program National Graduate School of Engineering University of the Philippines Quezon City Diliman1101 Philippines Department of Chemical Engineering University of the Philippines Diliman Quezon City1101 Philippines Department of Chemical and Materials Engineering National Kaohsiung University of Science and Technology Kaohsiung807 Taiwan Department of Chemical and Materials Engineering Tunghai University Taichung407 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Chung-Li Taiwan

The microalgal-based production of fucoxanthin has emerged as an imperative research endeavor due to its antioxidant, and anticancer properties. In this study, three brown marine microalgae, namely Skeletonema costatum, Chaetoceros gracilis, and Pavlova sp., were screened for fucoxanthin production. All strains displayed promising results, with Pavlova sp. exhibiting the highest fucoxanthin content (27.91 mg/g) and productivity (1.16 mg/L·day). Moreover, the influence of various cultivation parameters, such as culture media, salinity, sodium nitrate concentration, inoculum size, light intensity, and iron concentration, were investigated and optimized, resulting in a maximum fucoxanthin productivity of 7.89 mg/L·day. The investigation was further expanded to large-scale outdoor cultivation using 50 L tubular photobioreactors, illustrating the potential of Pavlova sp. and the cultivation process for future commercialization. The biomass and fucoxanthin productivity for the large-scale cultivation were 70.7 mg/L·day and 4.78 mg/L·day, respectively. Overall, the findings demonstrated considerable opportunities for fucoxanthin synthesis via microalgae cultivation and processing. © 2024 Elsevier Ltd

关键词： Microalgae

A preliminary data fusion study to assess the feasibility of Foundation Process-Property Models in Laser Powder Bed Fusion

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arXiv 2025年

作者： Vendrell-Gallart, Oriol Negarandeh, Nima Foumani, Zahra Zanjani Amiri, Mahsa Valdevit, Lorenzo Bostanabad, Ramin Department of Mechanical and Aerospace Engineering University of California IrvineCA92697 United States Materials and Manufacturing Technology Program University of California IrvineCA92697 United States Department of Materials Science and Engineering University of California IrvineCA92697 United States Department of Civil and Environmental Engineering University of California IrvineCA92697 United States

Foundation models are at the forefront of an increasing number of critical applications. In regards to technologies such as additive manufacturing (AM), these models have the potential to dramatically accelerate process optimization and, in turn, design of next generation materials. A major challenge that impedes the construction of foundation process-property models is data scarcity. To understand the impact of this challenge, and since foundation models rely on data fusion, in this work we conduct controlled experiments where we focus on the transferability of information across different material systems and properties. More specifically, we generate experimental datasets from 17-4 PH and 316L stainless steels (SSs) in Laser Powder Bed Fusion (LPBF) where we measure the effect of five process parameters on porosity and hardness. We then leverage Gaussian processes (GPs) for process-property modeling in various configurations to test if knowledge about one material system or property can be leveraged to build more accurate machine learning models for other material systems or properties. Through extensive cross-validation studies and probing the GPs’ interpretable hyperparameters, we study the intricate relation among data size and dimensionality, complexity of the process-property relations, noise, and characteristics of machine learning models. Our findings highlight the need for structured learning approaches that incorporate domain knowledge in building foundation process-property models rather than relying on uninformed data fusion in data-limited applications. © 2025, CC BY.

关键词： Data fusion

A Data-driven Framework to Accelerate the Discovery of Hybrid Cathode materials for Metal-based Batteries

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arXiv 2024年

作者： Biby, Ahmed H. Rich, Benjamin S. Musgrave, Charles B. Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Department of Chemistry University of Colorado Boulder BoulderCO80309 United States Department of Chemical Engineering University of Utah Salt Lake CityUT84112 United States Department of Materials Science and Engineering University of Utah Salt Lake CityUT84112 United States

Selecting materials for hybrid cathodes for batteries, which involve a combination of intercalation and conversion materials, has gained interest due to their combined synergistic and compromised properties that are not attainable by their homogeneous counterparts. Herein, we present a data-driven, chemistry-agnostic, and inverse material design framework for discovering hybrid cathode materials (HCMs) for metal-based batteries. This framework systematically explores the potential materials space for any given working ion, evaluates the candidate’s stability, and identifies the growth modes/adsorption of the components for a stable hybrid cathode. To demonstrate the application of the framework and its various possible outcomes, we performed a case study, for which the main design objective was to discover HCMs with an average gravimetric energy density surpassing that of the widely used high energy density NMC333 cathode material. The framework identified LiCr4GaS8-Li2S as a promising HCM that achieves an average energy density of 1,424 Wh/kg (on a lithiated cathode basis) that exceeds NMC333’s maximum theoretical energy density of 1,028 Wh/kg. The identified material has several additional desirable features: 1) possession of thermodynamically stable lithiated and delithiated intercalation and conversion phases;2) minimal volume change, upon (de)lithiation, that mitigates the high-volume change of the conversion material;3) high energy density that ameliorates the low energy density of the intercalation material;4) ability of the intercalation component to act as both a conductive additive and immobilizer of S, while simultaneously contributing to the total cathode energy density;5) the intercalation material serves as an ideal support for the soft sulfur species and finally, 6) we anticipate that the life span, self-discharge, mechanical integrity, and capacity fading are better than those of conventional Li-S batteries. The developed framework was instrumental f

关键词： Lithium compounds

Reusable Hydrogen Storage Tank with Flange Design

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Reusable Hydrogen Storage Tank with Flange Design

International Conference on Applied System Innovation (ICASI)

作者： Yun-Qi Li Hsuan-Jung Chen Hsi-Wen Yang Chih-Yuan Chen Shao-Fu Chang Ssu-Ying Chen Chien-Chon Chen College of Engineering and Science Ph.D. Program in Materials and Chemical Engineering National United University Miaoli Taiwan Department of Chemistry Michigan State University MI USA Department of Materials Engineering National United University Miaoli Taiwan Graduate Institute of Intellectual Property National Taipei University of Technology Taiwan Department of Energy Engineering National United University Miaoli Taiwan

ISBN: (数字)9798350394924

ISBN: (纸本)9798350394931

For how to store and transport hydrogen, the first thought is to store hydrogen directly in the cylinder. However, this method is not desirable, because generally at least 700 atm high pressure, the hydrogen contained in the cylinder to be useful. Therefore it is very unsafe at such high pressures. In This paper, we design and production of a new generation of solid-state hydrogen storage and discharge container. The goal of “development of solid-state hydrogen storage technology” is to break through the bottlenecks of hydrogen storage technology safety, hydrogen storage density, high-efficiency hydrogen absorption and release, transportation safety, and engineering practice.

关键词： Technological innovation Hydrogen storage Temperature Surface resistance Hydrogen Transportation Production

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W2COX (X = S, Se, Te)

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arXiv 2024年

作者： Bordoloi, Arjyama Singh, Sobhit Department of Mechanical Engineering University of Rochester RochesterNY14627 United States Materials Science Program University of Rochester RochesterNY14627 United States

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this work, we examine the effects of crystal momentum (k) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W2COX (X = S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-k Rashba model. Therefore, third-order momentum contributions (k3) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W2COS exhibits the highest k3 contribution of −45.9 eV Å3, despite having the lowest linear Rashba constant. A detailed analysis of electronic structure reveals topological nontrivial behaviour in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018-2.5), which is comparable to that of in bulk topological insulators like Bi2Se3 and Bi2Te3, and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications. © 2024, CC BY.

关键词： Spin Hall effect

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM3Te5 (M = Ti, Zr, Hf)

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arXiv 2024年

作者： Wei, Yifan Bordoloi, Arjyama Chuang, Chaon-En Singh, Sobhit Department of Mechanical Engineering University of Rochester RochesterNY14627 United States Materials Science Program University of Rochester RochesterNY14627 United States

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM3Te5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM3Te5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds - CsTi3Te5, CsZr3Te5, and CsHf3Te5 - are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi3Te5, CsZr3Te5, and CsHf3Te5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. This theoretical investigation sheds light on the intriguing quantum behaviour of kagome metals. © 2024, CC BY.

关键词： Spin orbit coupling