检索结果-内蒙古大学图书馆

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

引用

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

来源：评论

学校读者我要写书评

暂无评论

Local Sequential MCMC for Data Assimilation with Applications in Geoscience

arXiv

引用

arXiv 2024年

作者： Ruzayqat, Hamza Knio, Omar 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

This paper presents a new data assimilation (DA) scheme based on a sequential Markov Chain Monte Carlo (SMCMC) DA technique [36] which is provably convergent and has been recently used for filtering, particularly for high-dimensional non-linear, and potentially, non-Gaussian state-space models. Unlike particle filters, which can be considered exact methods and can be used for filtering non-linear, non-Gaussian models, SMCMC does not assign weights to the samples/particles, and therefore, the method does not suffer from the issue of weight-degeneracy when a relatively small number of samples is used. We design a localization approach within the SMCMC framework that focuses on regions where observations are located and restricts the transition densities included in the filtering distribution of the state to these regions. This results in immensely reducing the effective degrees of freedom and thus improving the efficiency. We test the new technique on high-dimensional (d ∼ 104 − 105) linear Gaussian model and non-linear shallow water models with Gaussian noise with real and synthetic observations. For two of the numerical examples, the observations mimic the data generated by the Surface Water and Ocean Topography (SWOT) mission led by NASA, which is a swath of ocean height observations that changes location at every assimilation time step. We also use a set of ocean drifters' real observations in which the drifters are moving according the ocean kinematics and assumed to have uncertain locations at the time of assimilation. We show that when higher accuracy is required, the proposed algorithm is superior in terms of efficiency and accuracy over competing ensemble methods and the original SMCMC *** Codes 62M20, 60G35, 60J20, 94A12, 93E11, 65C40 © 2024, CC BY.

关键词： Markov chains

来源：评论

学校读者我要写书评

暂无评论

Deep potentials for materials science

引用

Materials Futures 2022年第2期1卷 89-115页

作者： Tongqi Wen Linfeng Zhang Han Wang Weinan E David J Srolovitz Department of Mechanical Engineering The University of Hong KongHong KongHong Kong Special Administrative Region of China DP Technology BeijingPeople’s Republic of China AI for Science Institute BeijingPeople’s Republic of China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijingPeople’s Republic of China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingPeople’s Republic of China School of Mathematical Sciences Peking UniversityBeijingPeople’s Republic of China Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJUnited States of America International Digital Economy Academy(IDEA) ShenzhenPeople’s Republic of China

To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and been widely applied;*** learning potentials(MLPs).One recently developed type of MLP is the deep potential(DP)*** this review,we provide an introduction to DP methods in computational materials *** theory underlying the DP method is presented along with a step-by-step introduction to their development and *** also review materials applications of DPs in a wide range of materials *** DP Library provides a platform for the development of DPs and a database of extant *** discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials.

关键词： deep potential atomistic simulation machine learning potential neural network

来源：评论

学校读者我要写书评

暂无评论

Unbiased and Multilevel Methods for a Class of Diffusions Partially Observed via Marked Point Processes

arXiv

引用

arXiv 2023年

作者： Alvarez, Miguel Jasra, Ajay Ruzayqat, Hamza Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia

In this article we consider the filtering problem associated to partially observed diffusions, with observations following a marked point process. In the model, the data form a point process with observation times that have its intensity driven by a diffusion, with the associated marks also depending upon the diffusion process. We assume that one must resort to time-discretizing the diffusion process and develop particle and multilevel particle filters to recursively approximate the filter. In particular, we prove that our multilevel particle filter can achieve a mean square error (MSE) of O(∈2) (∈ > 0 and arbitrary) with a cost of O(∈-2.5) versus using a particle filter which has a cost of O(∈-3) to achieve the same MSE. We then show how this methodology can be extended to give unbiased (that is with no time-discretization error) estimators of the filter, which are proved to have finite variance and with high-probability have finite cost. Finally, we extend our methodology to the problem of online static-parameter estimation. Key words: Unbiased Methods, Multilevel Monte Carlo, Non-Linear Filtering, Point Processes, Parameter *** Codes 60G55, 60G35, 62M20, 62F30 © 2023, CC BY.

关键词： Diffusion

来源：评论

学校读者我要写书评

暂无评论

Bayesian Parameter Inference for Partially Observed Stochastic Volterra Equations

arXiv

引用

arXiv 2023年

作者： Jasra, Ajay Ruzayqat, Hamza Wu, Amin Applied Mathematics & Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia

In this article we consider Bayesian parameter inference for a type of partially observed stochastic Volterra equation (SVE). SVEs are found in many areas such as physics and mathematical finance. In the latter field they can be used to represent long memory in unobserved volatility processes. In many cases of practical interest, SVEs must be time-discretized and then parameter inference is based upon the posterior associated to this time-discretized process. Based upon recent studies on time-discretization of SVEs (e.g. [24]) we use Euler-Maruyama methods for the afore-mentioned discretization. We then show how multilevel Markov chain Monte Carlo (MCMC) methods [19] can be applied in this context. In the examples we study, we give a proof that shows that the cost to achieve a 4 mean square error (MSE) of O(ϵ2), ϵ > 0, is O(ϵ− 4/2H+1 ), where H is the Hurst parameter. If one uses a single level MCMC method then the cost is O(ϵ−2(2H+3)/ 2H+1 ) to achieve the same MSE. We illustrate these results in the context of state-space and stochastic volatility models, with the latter applied to real *** Codes 62F15, 62M20, 60J10, 60J22, 65C40 © 2023, CC BY.

关键词： Mean square error

来源：评论

学校读者我要写书评

暂无评论

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

arXiv

引用

arXiv 2024年

作者： Xie, Pinchen Chen, Yixiao Weinan, E. Car, Roberto Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States AI for Science Institute Beijing China Center for Machine Learning Research School of Mathematical Sciences Peking University Beijing China Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Materials Institute Princeton University PrincetonNJ08544 United States

We report an extensive molecular dynamics study of ab-initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium upon crossing the transition temperature. We find that the macroscopic polarization appears/disappears due to dipolar switching at the nanometer scale. We also compute the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. For a long time, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation due to the thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases. © 2024, CC BY.

关键词： Ferroelectricity

来源：评论

学校读者我要写书评

暂无评论

Unbiased Parameter Estimation for Partially Observed Diffusions

arXiv

引用

arXiv 2023年

作者： Awadelkarim, Elsiddig Jasra, Ajay Ruzayqat, Hamza 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 article we consider the estimation of static parameters for partially observed diffusion process with discrete-time observations over a fixed time interval. In particular, we assume that one must time-discretize the partially observed diffusion process and work with the model with bias and consider maximizing the resulting log-likelihood. Using a novel double randomization scheme, based upon Markovian stochastic approximation we develop a new method to unbiasedly estimate the static parameters, that is, to obtain the maximum likelihood estimator with no time discretization bias. Under assumptions we prove that our estimator is unbiased and investigate the method in several numerical examples, showing that it can empirically out-perform existing unbiased *** Codes 60J22, 62M05, 65C40, 62M20 © 2023, CC BY.

关键词： Parameter estimation

来源：评论

学校读者我要写书评

暂无评论

Antithetic Multilevel Particle Filters

arXiv

引用

arXiv 2023年

作者： Jasra, Ajay Maama, Mohamed Ombao, Hernando Applied Mathematics and Computational Science Program United States Statistics 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 filtering of partially observed multi-dimensional diffusion processes that are observed regularly at discrete times. This is a challenging problem which requires the use of advanced numerical schemes based upon time-discretization of the diffusion process and then the application of particle filters. Perhaps the state-of-the-art method for moderate dimensional problems is the multilevel particle filter of [12]. This is a method that combines multilevel Monte Carlo and particle filters. The approach in that article is based intrinsically upon an Euler discretization method. We develop a new particle filter based upon the antithetic truncated Milstein scheme of [10]. We show that for a class of diffusion problems, for ϵ > 0 given, that the cost to produce a mean square error (MSE) in estimation of the filter, of O(ϵ2) is O(ϵ−2 log(ϵ)2). In the case of multidimensional diffusions with non-constant diffusion coefficient, the method of [12] has a cost of O(ϵ−2.5) to achieve the same MSE. We support our theory with numerical results in several examples. Copyright © 2023, The Authors. All rights reserved.

关键词： Mean square error

来源：评论

学校读者我要写书评

暂无评论

Viscosity in water from first-principles and deep-neural-network simulations

引用

npj computational Materials 2022年第1期8卷 1318-1327页

作者： Cesare Malosso Linfeng Zhang Roberto Car Stefano Baroni Davide Tisi SISSA—Scuola Internazionale Superiore di Studi Avanzati 34136TriesteItaly Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ08544USA DP Technology Beijing100080PR China Department of Chemistry Department of Physicsand Princeton Institute for the Science and Technology of MaterialsPrinceton UniversityPrincetonNJUSA CNR Istituto Officina dei Materiali SISSA Unit34136TriesteItaly

We report on an extensive study of the viscosity of liquid water at near-ambient conditions,performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics(AIMD),based on density-functional theory(DFT).In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy,our ab initio approach is enhanced with deep-neural-network potentials(NNP).This approach is first validated against AIMD results,obtained by using the Perdew–Burke–Ernzerhof(PBE)exchange-correlation functional and paying careful attention to crucial,yet often overlooked,aspects of the statistical data ***,we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed(SCAN)*** the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one,our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

关键词： viscosity Strongly ambient

来源：评论

学校读者我要写书评

暂无评论

Ab initio multi-scale modeling of ferroelectrics: The case of PbTiO3

arXiv

引用

arXiv 2022年

作者： Xie, Pinchen Chen, Yixiao Weinan, E. Car, Roberto Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States

We report an ab initio multi-scale study of lead titanate using the Deep Potential (DP) models, a family of machine learning-based atomistic models, trained on first-principles density functional theory data, to represent potential and polarization surfaces. Our approach includes anharmonic effects beyond the limitations of reduced models and of the linear approximation for the polarization. The calculated enthalpy, spontaneous polarization, specific heat and dielectric susceptibility agree well with experiments on single crystals. In addition, we study how the free energy depends on the polarization with enhanced sampling methods, further supporting the first-order and order-disorder character of the transition. The latter is evidenced by persistence of local dipoles above the transition temperature. The simulated free energy surface as a function of the global polarization leads to a Landau-Devonshire theory of the single domain crystal. © 2022, CC BY.

关键词： Free energy

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：