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Observation of the interaction between Au− and CO2 in Au(CO2)n− anions: Physisorption as the dominant mechanism

Journal of Chemical physics 2025年第17期162卷 174310页

作者： Guo, Zonghui Du, Shihu Huang, Wei Zhao, Wenbao Han, Haiyan Zhao, Zhi Yan, Yongliang Fan, Zhihui Shi, Ruili Xie, Hua Jiang, Ling School of Mathematics and Physics Science and Engineering Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center Hebei International Joint Research Center for Computational Optical Imaging and Intelligent Sensing Hebei University of Engineering Handan056038 China School of Chemistry and Chemical Engineering Shandong University Jinan250100 China State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian116023 China

In this study, we investigated the structure and bonding of Au(CO2)n− (n = 2, 3) using photoelectron spectroscopy analysis, quantum chemical calculations, and weak interaction analysis. Quantum chemical calculations revealed that the geometries of the physisorbed structures closely aligned with experimental data, suggesting that these configurations were the most stable under the experimental conditions. Conversely, while chemisorbed structures exhibit stronger interactions and considerable CO2 activation, they show less agreement with the observed spectroscopic data. Using the interaction region indicator method, our weak interaction analysis confirmed that van der Waals forces were the dominant interaction in the physisorbed structures. Our experimental results indicate that these physically adsorbed structures are more stable under the conditions of this study. These findings shed light on the interaction mechanisms of Au(CO2)n− (n = 2, 3) at the molecular level and provide new insights into the potential for transition metals to catalytically activate CO2 © 2025 Author(s).

关键词： Van der Waals forces

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Parallel difference schemes with interface extrapolation terms for quasi-linear parabolic systems

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Science China mathematics 2007年第2期50卷 253-275页

作者： Guang-wei YUAN Xu-deng HANG Zhi-qiang SHENG Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

In this paper some new parallel difference schemes with interface extrapolation terms for a quasi-linear parabolic system of equations are constructed. Two types of time extrapolations are proposed to give the interface values on the interface of sub-domains or the values adjacent to the interface points, so that the unconditional stable parallel schemes with the second accuracy are formed. Without assuming heuristically that the original boundary value problem has the unique smooth vector solution, the existence and uniqueness of the discrete vector solutions of the parallel difference schemes constructed are proved. Moreover the unconditional stability of the parallel difference schemes is justified in the sense of the continuous dependence of the discrete vector solution of the schemes on the discrete known data of the original problems in the discrete W2(2,1) (Q△) norms. Finally the convergence of the discrete vector solutions of the parallel difference schemes with interface extrapolation terms to the unique generalized solution of the original quasi-linear parabolic problem is proved. Numerical results are presented to show the good performance of the parallel schemes, including the unconditional stability, the second accuracy and the high parallelism.

关键词： parallel difference scheme interface extrapolation quasi-linear parabolic system unconditional stability convergence 65M06 65M12 65M55

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Cellular Automata Model for Elastic Solid Material

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Communications in Theoretical physics 2013年第1期59卷 59-67页

作者：董银峰张广财许爱国甘延标 National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics North China Institute of Aerospace Engineering

The Cellular Automaton(CA) modeling and simulation of solid dynamics is a long-standing difficult *** this paper we present a new two-dimensional CA model for solid *** this model the solid body is represented by a set of white and black particles alternatively positioned in the x-and *** force acting on each particle is represented by the linear summation of relative displacements of the nearest-neighboring *** key technique in this new model is the construction of eight coefficient *** and numerical analyses show that the present model can be mathematically described by a conservative ***,it works for elastic *** the continuum limit the CA model recovers the well-known Navier *** coefficient matrices are related to the shear module and Poisson ratio of the material *** with previous CA model for solid body,this model realizes the natural coupling of deformations in the x-and ***,the wave phenomena related to the Poisson ratio effects are successfully *** work advances significantly the CA modeling and simulation in the field of computational solid dynamics.

关键词： cellular automata poisson ratio elastic body

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Magnetic quantum oscillations in a monolayer graphene under a perpendicular magnetic field

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Chinese physics B 2011年第5期20卷 1-5页

作者：付振国王志刚李树深张平 State Key Laboratory for Superlattices and Microstructures Institute of SemiconductorsChinese Academy of Sciences Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics

The de Haas van Alphen （dHvA） oscillations of electronic magnetization m a monotayer grapnene with structuteinduced spin orbit interaction （SOI） are studied. The results show that the dHvA oscillating centre in this system deviates from the well known （zero） value in a conventional two-dimensional electron gas. The inclusion of S0I will change the well-defined sawtooth pattern of magnetic quantum oscillations and result in a beating pattern. In addition, the SOI effects ola Hall conductance and magnetic susceptibility are also discussed.

关键词： graphene spin orbit interaction magnetic quantum oscillations

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Rapid quantum ground state preparation via dissipative dynamics

arXiv

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arXiv 2025年

作者： Zhan, Yongtao Ding, Zhiyan Huhn, Jakob Gray, Johnnie Preskill, John Chan, Garnet Kin-Lic Lin, Lin Institute for Quantum Information and Matter California Institute of Technology United States Division of Physics Mathematics and Astronomy California Institute of Technology United States Department of Mathematics University of California Berkeley United States Department of Physics Arnold Sommerfeld Center for Theoretical Physics Ludwig-Maximilians-Universität München Germany Division of Chemistry and Chemical Engineering California Institute of Technology United States Department of Physics California Institute of Technology United States AWS Center for Quantum Computing United States Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory United States

Inspired by natural cooling processes, dissipation has become a promising approach for preparing low-energy states of quantum systems. However, the potential of dissipative protocols remains unclear beyond certain commuting Hamiltonians. This work provides significant analytical and numerical insights into the power of dissipation for preparing the ground state of non-commuting Hamiltonians. For quasi-free dissipative dynamics, including certain 1D spin systems with boundary dissipation, our results reveal a new connection between the mixing time in trace distance and the spectral properties of a non-Hermitian Hamiltonian, leading to an explicit and sharp bound on the mixing time that scales polynomially with system size. For more general spin systems, we develop a tensor network-based algorithm for constructing the Lindblad jump operator and for simulating the dynamics. Using this algorithm, we demonstrate numerically that dissipative ground state preparation protocols can achieve rapid mixing for certain 1D local Hamiltonians under bulk dissipation, with a mixing time that scales logarithmically with the system size. We then prove the rapid mixing result for certain weakly interacting spin and fermionic systems in arbitrary dimensions, extending recent results for high-temperature quantum Gibbs samplers to the zero-temperature regime. Our theoretical approaches are applicable to systems with singular stationary states, and are thus expected to have applications beyond the specific systems considered in this study. © 2025, CC BY.

关键词： Hamiltonians

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Enhancing the Swanepoel method: precise envelope detection of thin-film transmission spectra

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Optics Express 2025年第6期33卷 13376-13400页

作者： Ballester, Manuel Marquez, Almudena P. Lopez-Tapia, Santiago Fernandez, Susana Bass, John Minkov, Dorian Wuersch, Christoph Willomitzer, Florian Marquez, Emilio Katsaggelos, Aggelos K. Computer Science Department Northwestern University EvanstonIL60208 United States Department of Mathematics Faculty of Science University of Cadiz Puerto Real11510 Spain Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States CIEMAT Avenida Complutense 40 Madrid28040 Spain Wyant College of Optical Sciences University of Arizona TucsonAZ85721 United States Sofia1000 Bulgaria Institute for Computational Engineering ICE OST Eastern Switzerland University of Applied Sciences Switzerland Department of Condensed-matter Physics Faculty of Science University of Cadiz Puerto Real11510 Spain

The Swanepoel method is a widely used optical technique for characterizing thin films through normal-incidence transmission measurements. A critical step in this approach involves extracting the upper and lower envelopes of the measured oscillatory spectrum. By analyzing the transmission spectrum and its corresponding envelopes, the Swanepoel procedure enables precise determination of the film refractive index and extinction coefficient. However, even minor inaccuracies in envelope construction can propagate significant errors into the final characterization results. To address this challenge, we present what we believe to be a novel physics-informed optimization algorithm for envelope detection. Our mathematical model reformulates the envelope detection problem as a global optimization task that enforces the physical properties of the Swanepoel envelopes. Extensive validation on fifty randomly generated transmission spectra demonstrates unprecedented accuracy: the method achieves root-mean-square errors (RMSE) below 0.10% for the upper envelope and 0.06% for the lower envelope (more than doubling the accuracy of current state-of-the-art approaches). Furthermore, the proposed model has been assessed with two experimental transmission spectra, demonstrating its robustness and accuracy with real noisy data. We have developed an open-source Python software package (see text below). This software includes not only our innovative envelope construction algorithm but also additional envelope drawing algorithms for comparison and an efficient implementation of the Swanepoel method, enabling complete optical characterization of thin films. © 2025 Optica Publishing Group under the terms of the Optica Open Access Publishing Agreement.

关键词： Mean square error

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A numerical study on Rayleigh-Taylor instability of aluminum plates driven by detonation

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Science China(physics,Mechanics & Astronomy) 2010年第2期53卷 195-198页

作者： HE ChangJiang,ZHOU HaiBing & HANG YiHong institute of applied physics and computational mathematics,laboratory of computational physics,Beijing 100088,China 1. Institute of Applied Physics and Computational Mathematics Laboratory of Computational Physics Beijing 100088 China

The authors,using elastic-plastic hydrodynamic code,present the Rayleigh-Taylor (RT) instability of Al plates driven by high-explosive detonation. Our numerical study assumes the material is fluid,or it is an elastic-plastic solid,and we compare the results of these simulations with the experimental data. For the numerical simulation of Rayleigh-Taylor instability of the metal driven by high-explosive detonation,the elastic-plastic effect must be assumed. The result of the simulation is different from the experiment,using only equation of state. However,the growth of perturbation agrees well with the measured growth under the second assumption. There is a cutoff wavelength for RT instability of the metal. The growth of perturbation is stable for short wavelength. The growth increases rapidly as the wavelength increases.

关键词： interface instability elastic-plastic numerical simulation

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Understanding the role of confinement in the behavior of ionic liquid–organic solvent mixtures in slit carbon micropores: Insights from molecular dynamics

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Journal of Molecular Liquids 2025年 419卷

作者： Gurina, Darya Budkov, Yury Laboratory of Multiscale Modeling of Molecular Systems G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences 1 Akademicheskaya St. Ivanovo153045 Russia Laboratory of Computational Physics HSE University Tallinskaya St. 34 Moscow123458 Russia School of Applied Mathematics HSE University Tallinskaya st. 34 Moscow123458 Russia

In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf2] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly in pores that are 0.7 and 0.9 nm wide. Oscillations in the disjoining pressure, excess charge in the center of the pore, and fluctuations in the number of hydrogen bonds occur as the pore size increases due to abrupt structural changes of the electrolyte inside the pores. Namely, the electrolyte arrangement within the pores adopts a layered structure, with a single layer in pores up to 0.9 nm wide and additional cation–anion layer forming with every 0.4 nm increase in width. This study offers insights into how confinement impacts the orientation and conformation of ions and solvent molecules within micropores. In particular, the distribution of cis- and trans-conformers of the [NTf2]− anions varies depending on the size of the pore. © 2024 Elsevier B.V.

关键词： Hydrogen bonds

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First-principles theory of the Casimir screening effect

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Physical Review E 2025年第4期111卷 044130-044130页

作者： Yury A. Budkov Petr E. Brandyshev Laboratory of Computational Physics HSE University Tallinskaya st. 34 123458 Moscow Russia School of Applied Mathematics HSE University Tallinskaya st. 34 123458 Moscow Russia Laboratory of Multiscale Modeling of Molecular Systems G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences Akademicheskaya st. 1 153045 Ivanovo Russia

In this paper, we use the formalism of finite-temperature quantum field theory to investigate the Casimir force between flat, ideally conductive surfaces containing confined, but mobile ions. We demonstrate that, in the Gaussian approximation, the ionic fluctuations contribute separately from the electromagnetic fluctuations that are responsible for the standard Casimir effect. This is in line with the “separation hypothesis,” which has been previously applied on a purely intuitive basis. Our analysis demonstrates the significance of calculating the zero Matsubara frequency component in the electromagnetic contribution, using the formula developed by Schwinger et al., as opposed to the approach based on Lifshitz theory used by other researchers.

关键词： Stresses

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Compressible Rayleigh-Taylor Instability with Preheat in Inertial Confinement Fusion

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Chinese physics Letters 2007年第8期24卷 2308-2311页

作者：范征锋罗纪生叶文华 Department of Mechanics Tianjin University Tianjin 300072 Laboratory of computational physics Institute of Applied Physics and Computational Mathematics Beijing 100088

The compressible Rayleigh-Taylor instability of accelerated ablation front is analysed in consideration of the preheat effects, and the corresponding eigen-problem is solved numerically using the fourth-order accurate two- point compact difference scheme. Both the growth rate and perturbation profiles are obtained, and the obtained growth rate is close to the results of direct numerical simulation. Our results show that the growth rate is more reduced and the cutoff wave length becomes longer as preheat increases.

关键词： CONSISTENT STABILITY ANALYSIS ABLATION FRONTS GROWTH-RATE

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