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Synergetic effects of multiple junction and surface hydroxyl in Cu/CuO/Cu2O/TiO2 heterostructures towards highly efficient photocatalysts for hydrogen generation

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Materials Science for Energy Technologies 2025年 8卷 131-142页

作者： Subagyo, Riki Anindika, Garcelina Rizky Aufkani, Afif Akmal Zhang, Lei Ardhyananta, Hosta Burhan, R.Y. Perry Nugraheni, Zjahra Vianita Akhlus, Syafsir Bahruji, Hasliza Prasetyoko, Didik Wellia, Diana Vanda Ivansyah, Atthar Luqman Arramel Kusumawati, Yuly Department of Chemistry Faculty of Science and Analytic Data Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Center of Excellence Applied Physics and Chemistry Nano Center Indonesia Jl PUSPIPTEK South Tangerang Banten15314 Indonesia Department of Physics National University of Singapore Singapore117551 Singapore Department of Materials and Metallurgical Engineering Faculty of Industrial Technology and Systems Engineering Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Andalas Padang25163 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung40132 Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No.10 West Java Bandung40132 Indonesia

The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide band gap of a photo-sensitive material of TiO2 are detrimental toward the targeted catalytical reaction. In this study, we present the rational design, fabrication, photocatalytic performance of TiO2-Cu/CuO/Cu2O heterostructures (CuTi) using viable chemical reduction method. The Z-scheme and S-scheme are succesfully generated across the TiO2/CuO/Cu2O interfaces, while the Schottky junction arises on the Cu perimeters. This is evidenced from the blue shifted about 0.3 eV of Cu 2p core level determined by using X-ray photoemission spectroscopy (XPS), in combination with the formation of inverse V-shape of the Mott-Schottky plots. In addition, we find that Cu/CuO/Cu2O facilitates photon absorption range up to the visible region. The multiple heterojunction and the large number of OHsurface enhanced charge carrier transfer are associated to the suppression of photoluminescence (PL) intensity, high surface hydroxyl (OHsurface) density in CuTi probed by XPS, and fast electron transfer based on the electrochemical measurements. The presence of OHsurface inhibits the recombination of electron. A significant H2 photogeneration rate enhancement is achieved when an optimized 5 wt% Cu/CuO/Cu2O concentration is used on TiO2 to achieve 7,157.19 μmol·g−1 (1,789.30 μmol·g−1·h−1). Based on this finding, zero emission energy innitiative could be materialized under multiple heterojunctions in photocatalytic process is beneficial for enhancing the H2 production. © 2025 The Authors

关键词： Titanium dioxide

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Revealing Actual Viscoelastic Relaxation Times in Capillary Breakup

arXiv

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arXiv 2025年

作者： Hu, Nan Hwang, Jonghyun Ruangkriengsin, Tachin Stone, Howard A. Department of Mechanical and Aerospace Engineering Princeton University NJ08544 United States Program in Applied and Computational Mathematics Princeton University NJ08544 United States

We use experiments and theory to elucidate the size effect in capillary breakup rheometry, where pre-stretching in the visco-capillary stage causes the apparent relaxation time to be consistently smaller than the actual value. We propose a method accounting for both the experimental size and the finite extensibility of polymers to extract the actual relaxation time. A phase diagram characterizes the expected measurement variability and delineates scaling law conditions. The results refine capillary breakup rheometry for viscoelastic fluids and advance the understanding of breakup dynamics across scales. Copyright © 2025, The Authors. All rights reserved.

关键词： Relaxation time

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Learning algorithms for mean field optimal control

arXiv

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arXiv 2025年

作者： Soner, H. Mete Teichmann, Josef Yan, Qinxin Department of Operations Research and Financial Engineering Princeton University PrincetonNJ08540 United States Department of Mathematics ETH Zürich Switzerland Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States

We analyze an algorithm to numerically solve the mean-field optimal control problems by approximating the optimal feedback controls using neural networks with problem specific architectures. We approximate the model by an N-particle system and leverage the exchangeability of the particles to obtain substantial computational efficiency. In addition to several numerical examples, a convergence analysis is provided. We also developed a universal approximation theorem on Wasserstein *** Codes 35Q89, 35D40, 49L25, 60G99 © 2025, CC BY-NC-ND.

关键词： Optimal control systems

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Multicontinuum Modeling of Time-Fractional Diffusion-Wave Equation in Heterogeneous Media

arXiv

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arXiv 2025年

作者： Bai, Huiran Ammosov, Dmitry Yang, Yin Xie, Wei Kobaisi, Mohammed Al School of Mathematics and Computational Science Xiangtan University National Center for Applied Mathematics in Hunan Hunan Xiangtan411105 China Chemical and Petroleum Engineering Department Khalifa University of Science and Technology Abu Dhabi127788 United Arab Emirates

This paper considers a time-fractional diffusion-wave equation with a high-contrast heterogeneous diffusion coefficient. A numerical solution to this problem can present great computational challenges due to its multiscale nature. Therefore, in this paper, we derive a multicontinuum time-fractional diffusion-wave model using the multicontinuum homogenization method. For this purpose, we formulate constraint cell problems considering various homogenized effects. These cell problems are implemented in oversampled regions to avoid boundary effects. By solving the cell problems, we obtain multicontinuum expansions of fine-scale solutions. Then, using these multicontinuum expansions and supposing the smoothness of the macroscopic variables, we rigorously derive the corresponding multicontinuum model. Finally, we present numerical results for two-dimensional model problems with different time-fractional derivatives to verify the accuracy of our proposed *** Codes 35B27 (Primary) 26A33, 65M60 (Secondary) Copyright © 2025, The Authors. All rights reserved.

关键词： Wave equations

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Inferring System and Optimal Control Parameters of Closed-Loop Systems from Partial Observations

arXiv

引用

arXiv 2025年

作者： Geadah, Victor Arbelaiz, Juncal Ritz, Harrison Daw, Nathaniel D. Cohen, Jonathan D. Pillow, Jonathan W. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Department of Mechanical and Aerospace Engineering Princeton University PrincetonNJ United States Princeton Neuroscience Institute Princeton University PrincetonNJ United States

We consider the joint problem of system identification and inverse optimal control for discrete-time stochastic Linear Quadratic Regulators. We analyze finite and infinite time horizons in a partially observed setting, where the state is observed noisily. To recover closed-loop system parameters, we develop inference methods based on probabilistic state-space model (SSM) techniques. First, we show that the system parameters exhibit non-identifiability in the infinite-horizon from closed-loop measurements, and we provide exact and numerical methods to disentangle the parameters. Second, to improve parameter identifiability, we show that we can further enhance recovery by either (1) incorporating additional partial measurements of the control signals or (2) moving to the finite-horizon setting. We further illustrate the performance of our methodology through numerical examples. © 2025, CC BY.

关键词： Stochastic systems

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Unbiased Parameter Estimation for Bayesian Inverse Problems

arXiv

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arXiv 2025年

作者： Chada, Neil K. Jasra, Ajay Maama, Mohamed Tempone, Raul Department of Mathematics City University of Hong Kong China School of Data Science The Chinese University of Hong Kong Shenzhen CN Shenzhen China Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

In this paper we consider the estimation of unknown parameters in Bayesian inverse problems. In most cases of practical interest, there are several barriers to performing such estimation, This includes a numerical approximation of a solution of a differential equation and, even if exact solutions are available, an analytical intractability of the marginal likelihood and its associated gradient, which is used for parameter estimation. The focus of this article is to deliver unbiased estimates of the unknown parameters, that is, stochastic estimators that, in expectation, are equal to the maximizer of the marginal likelihood, and possess no numerical approximation error. Based upon the ideas of [4] we develop a new approach for unbiased parameter estimation for Bayesian inverse problems. We prove unbiasedness and establish numerically that the associated estimation procedure is faster than the current state-of-the-art methodology for this problem. We demonstrate the performance of our methodology on a range of problems which include a PDE and ODE. Copyright © 2025, The Authors. All rights reserved.

关键词： Markov processes

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Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor

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Physical Review Letters 2025年第10期134卷 106401-106401页

作者： Jing-Yang You Chih-En Hsu Mauro Del Ben Zhenglu Li Mork Family Department of Chemical Engineering and Materials Science University of Southern California Los Angeles California 90089 USA Department of Physics National University of Singapore 2 Science Drive 3 Singapore 117551 Singapore Department of Physics Tamkang University Tamsui New Taipei 251301 Taiwan Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on the kagome metal CsV3Sb5 revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of this interaction and its connection to superconductivity remain to be established. Here, employing the state-of-the-art ab initio many-body perturbation theory computation, we present direct evidence that electron-phonon (e-ph) coupling induces the multimodal photoemission kinks in CsV3Sb5, and profoundly, drives the nodeless s-wave superconductivity, showcasing the diverse manifestations of the e-ph coupling. Our calculations well capture the experimentally measured kinks and their fine structures, and reveal that vibrations from different atomic species dictate the multimodal behavior. Results from anisotropic GW-Eliashberg equations predict a phonon-mediated superconductivity with nodeless s-wave gaps, in excellent agreement with various ARPES and scanning tunneling spectroscopy measurements. Despite the universal origin of the e-ph coupling, the contributions of several characteristic phonon vibrations vary in different phenomena, highlighting a versatile role of e-ph coupling in shaping the low-energy excitations of kagome metals.

关键词： Shear waves

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Transient rod-climbing in an Oldroyd-B fluid

arXiv

引用

arXiv 2025年

作者： Ruangkriengsin, Tachin Brandão, Rodolfo Wu, Katie Hwang, Jonghyun Boyko, Evgeniy Stone, Howard A. Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States School of Mathematics University of Bristol Fry Building Woodland Road BristolBS8 1UG United Kingdom Department of Mechanical and Aerospace Engineering Princeton University PrincetonNJ08544 United States Faculty of Mechanical Engineering Technion – Israel Institute of Technology Haifa3200003 Israel

The Weissenberg effect, or rod-climbing phenomenon, occurs in non-Newtonian fluids where the fluid interface ascends along a rotating rod. Despite its prominence, theoretical insights into this phenomenon remain limited. In earlier work, Joseph & Fosdick (Arch. Rat. Mech. Anal., vol. 49, 1973, pp. 321–380) employed domain perturbation methods for second-order fluids to determine the equilibrium interface height by expanding solutions based on the rotation speed. In this work, we investigate the time-dependent interface height through asymptotic analysis with dimensionless variables and equations using the Oldroyd-B model. We begin by neglecting surface tension and inertia to focus on the interaction between gravity and viscoelasticity. In the small-deformation scenario, the governing equations indicate the presence of a boundary layer in time, where the interface rises rapidly over a short time scale before gradually approaching a steady state. By employing a stretched time variable, we derive the transient velocity field and corresponding interface profile on this short time scale and recover the steady-state profile on a longer time scale. Subsequently, we reintroduce small but finite inertial effects to investigate their interplay with viscoelasticity and propose a criterion for determining the conditions under which rod-climbing occurs. © 2025, CC BY.

关键词： Non Newtonian liquids

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Three-dimensional construction of hyperuniform, nonhyperuniform, and antihyperuniform disordered heterogeneous materials and their transport properties via spectral density functions

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Physical Review E 2025年第3期111卷 035310-035310页

作者： Wenlong Shi Yang Jiao Salvatore Torquato Materials Science and Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Arizona State University Tempe Arizona 85287 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. The spectral density function χ̃V(k), which can be obtained experimentally from scattering data, enables accurate determination of various transport and wave propagation characteristics, including the time-dependent diffusion spreadability S(t) and effective dynamic dielectric constant εe for electromagnetic wave propagation. Moreover, χ̃V(k) determines rigorous upper bounds on the fluid permeability K. Given the importance of χ̃V(k), we present here an efficient Fourier-space based computational framework to construct three-dimensional (3D) statistically isotropic two-phase heterogeneous materials corresponding to targeted spectral density functions. In particular, we employ a variety of analytical functional forms for χ̃V(k) that satisfy all known necessary conditions to construct disordered stealthy hyperuniform, standard hyperuniform, nonhyperuniform, and antihyperuniform two-phase heterogeneous material systems at varying phase volume fractions. We show that by tuning the correlations in the system across length scales via the targeted functions, one can generate a rich spectrum of distinct structures within each of the above classes of materials. Importantly, we present the first realization of antihyperuniform two-phase heterogeneous materials in 3D, which are characterized by autocovariance function χV(r) with a power-law tail, resulting in microstructures that contain clusters of dramatically different sizes and morphologies. We also determine the diffusion spreadability S(t) and estimate the fluid permeability K associated with all of the constructed materials directly from the corresponding spectral densities. Although it is well established that the long-time asymptotic scaling behavior of S(t) only depends on the functional form of χ̃V(k), with the stealthy hyperuniform a

关键词： Spectral density

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Fast-slow neural networks for learning singularly perturbed dynamical systems

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Journal of computational Physics 2025年 537卷

作者： Serino, Daniel A. Alvarez Loya, Allen Burby, J.W. Kevrekidis, Ioannis G. Tang, Qi Los Alamos National Laboratory Los AlamosNM United States Department of Physics University of Texas at Austin AustinTX United States Department of Chemical and Biomolecular Engineering and Department of Applied Mathematics and Statistics Johns Hopkins University BaltimoreMD United States School of Computational Science and Engineering Georgia Institute of Technology AtlantaGA United States

Singularly perturbed dynamical systems play a crucial role in climate dynamics and plasma physics. A powerful and well-known tool to address these systems is the Fenichel normal form, which significantly simplifies fast dynamics near slow manifolds through a transformation. However, this normal form is difficult to realize in conventional numerical algorithms. In this work, we explore an alternative way of realizing it through structure-preserving machine learning. Specifically, a fast-slow neural network (FSNN) is proposed for learning data-driven models of singularly perturbed dynamical systems with dissipative fast timescale dynamics. Our method enforces the existence of a trainable, attracting invariant slow manifold as a hard constraint. Closed-form representation of the slow manifold enables efficient integration on the slow time scale and significantly improves prediction accuracy beyond the training data. We demonstrate the FSNN on examples including the Grad moment system, two-scale Lorenz96 equations, and Abraham-Lorentz dynamics modeling radiation reaction of electrons. © 2025 Elsevier Inc.

关键词： Plant shutdowns

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