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Molecule opacity study on low-lying states of CS

Chinese physics B 2022年第10期31卷 362-370页

作者： Rui Li Jiqun Sang Xiaohe Lin Jianjun Li Guiying Liang Yong Wu Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Faculty of Foundation Space Engineering UniversityBeijing 101416China School of Data Science and Artificial Intelligence Jilin Engineering Normal UniversityChangchun 130052China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China

CS molecule, which plays a key role in atmospheric and astrophysical circumstances, has drawn great attention for long time. Owing to its large state density, the detailed information of the electronic structure of CS is still lacking. In this work, the high-level MRCI+Q method is used to compute the potential energy curves, dipole moments and transition dipole moments of singlet and triplet states correlated with the lowest dissociation limit of CS, based on which high accurate vibration-rotation levels and spectroscopic constants of bound states are evaluated. The opacity of CS relevant to atmospheric circumstance is computed at a pressure of 100 atms for different temperatures. With the increase of temperature,band systems from different transitions mingle with each other, and band boundaries become blurred, which are originated from the increased population on vibrational excited states and electronic excited states at high temperature.

关键词： CS transition dipole moment opacity excited state

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Prediction of methylene blue dye sorption to sulfonated date palm kernel biochar using statistical regression and machine learning methods and DFT studies

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Journal of Molecular Liquids 2025年 429卷

作者： Aigbe, Uyiosa Osagie Ukhurebor, Kingsley Eghonghon Onyancha, Robert Birundu Osibote, Adelaja Otolorin Hassaan, Mohamed A. ElKatory, Marwa R. Nemr, Ahmed El Center for Space Research North-West University Private Bag X6001 Potchefstroom2531 South Africa National Institute of Theoretical and Computational Science Johannesburg2000 South Africa School of Chemistry & Physics University of KwaZulu-Natal Pietermaritzburg Campus Private Bag X01 Scottsville3209 South Africa Department of Physics Faculty of Science Edo State University Uzairue Edo State Nigeria School of Physics and Earth Science Faculty of Applied Science and Technology Technical University of Kenya Nairobi Kenya College of Graduate Studies School of Interdisciplinary Research and Graduate Studies Muckleneuk Campus University of South Africa Pretoria0003 South Africa Department of Mathematics and Physics Cape Peninsula University of Technology Cape Town South Africa Kayet Bey Alexandria Elanfoushy Egypt Advanced Technology and New Materials Research Institute SRTA-City New Borg El-Arab City 21934 Alexandria Egypt

In this study, methylene blue (MB) dye adsorption to synthesised sulfonated date palm kernel biochar (SDPKB) was predicted and optimized using statistical-based regression approach (response surface methodology (RSM), machine-learning algorithms (artificial-neural-network (ANN), and adaptive-neuro-fuzzy-inference-system (ANFIS) models), and quantum chemistry calculations performed using density function theory (DFT) to link the electrical properties of the MB dye with the experimental findings. The percentage (%) of MB dye removed using SDPKB was found to be proportional to the biosorbent dosage and interaction time and inversely proportional to the solution pH and initial concentrations based on different used models results. It was observed that these models were accurate and comparable for the prediction of the removal of MB with coefficient of regression (R2) values of 0.9174, 0.9742, and 0.9999, mean square error (MSE) values of 181.71, 94.50, and 0.00000049, and root MSE (RMSE) values of 13.48, 9.72, and 0.0007 for the RSM, ANN, and ANFIS, respectively. The ANFIS model was found to be more effective in the prediction of MB sorption to SDPKB than the other models (ANFIS > ANN > RSM), and it was highly applicable in the sorption process. This study has revealed that the SDPKB can serve as a better biosorbent for MB adsorption. Therefore, this study will serve as a first reference point data that will be of great assistance in industrial effluent management as well as decision-making on the adoption of statistical and machine learning models for adsorption study. © 2025 Elsevier B.V.

关键词： Adversarial machine learning

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On Partial Regularity of Suitable Weak Solutions to the Stationary Fractional Navier-Stokes Equations in Dimension Four and Five

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Acta Mathematica Sinica,English Series 2017年第12期33卷 1632-1646页

作者： Xiao Li GUO Yue Yang MEN Department of Mathematics and Information Science Zhengzhou University of Light Industry Zhengzhou 450002 P. R. China Institute of Applied Physics and Computational Mathematics Beijing 100088 P. R. China

In this paper, we investigate the partial regularity of suitable weak solutions to the multi- dimensional stationary Navier-Stokes equations with fractional power of the Laplacian （-△）^α （n/6 ≤α〈1 and a ≠ 1/2）. It is shown that the n ＋ 2 - 6α （3 ≤ n ≤5） dimensional Hausdorff measure of the set of the possible singular points of suitable weak solutions to the system is zero, which extends a recent result of Tang and Yu [19] to four and five dimension. Moreover, the pressure in ε-regularity criteria is an improvement of corresponding results in [1, 13, 18, 20].

关键词： Stationary Navier-Stokes equations suitable weak solutions partial regularity

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Spectroscopy and molecule opacity investigation on excited states of SiS

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Chinese physics B 2024年第5期33卷 381-387页

作者：李瑞吕浩男桑纪群刘晓华梁桂颖吴勇 College of Teacher Education Qiqihar UniversityQiqihar 161006China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China School of Data Science and Artificial Intelligence Jilin Engineering Normal UniversityChangchun 130052China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100084China

The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many *** to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is *** obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been *** method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of *** core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI *** on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental *** transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI *** addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic *** opacity of SiS at a pressure of 100 atms is presented across a series of *** increasing temperature,the expanding population of excited states blurs the band boundaries.

关键词： SiS opacity excited state spectroscopic constant configuration interaction

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Semiclassical Approach to Non-Sequential Double Ionization of Diatomic Molecules in Strong Laser Field

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Chinese physics Letters 2006年第1期23卷 91-94页

作者：刘杰陈京 Institute of Applied Physics and Computational Mathematics PO Box 8009(28) Beijing 100088 Department of Chemistry University of Kansas and Kansas Center for Advanced Scientific Computing Lawrence KS 66045 USA

We develop a semiclassical model to describe the non-sequential double ionization of diatomic molecules in an intense linearly polarized field, achieving insight into the two-electron correlation effect in the ionization dynamics. Compared to the experimental data of nitrogen molecules, our model shows a good agreement in the tunnelling regime and a qualitative agreement in the over-barrier regime. We find that the classical collisional trajectories are the main source of the double ionization in the tunnelling regime. As a prediction of our theory, we also calculate the double ionization ratios of H2^2＋/H2^＋ for hydrogen molecules and predict a ratio less than that of nitrogen molecules.

关键词： HELIUM PULSES ATOMS DEPENDENCE MECHANISM DYNAMICS IONS

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A NUMERICAL STUDY OF THE GAUSSIAN BEAM METHODS FOR SCHR(O|¨)DINGER-POISSON EQUATIONS

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Journal of computational mathematics 2010年第2期28卷 261-272页

作者： Shi Jin Hao Wu Xu Yang Department of Mathematics University of Wisconsin Madison W1 53706 USA Department of Mathematical Sciences Tsinghua University Beijing 100084 China Department of Mathematics University of Wisconsin Madison WI 53706 USA Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544USA

As an important model in quantum semiconductor devices, the SchrSdinger-Poisson equations have generated widespread interests in both analysis and numerical simulations in recent years. In this paper, we present Gaussian beam methods for the numerical simulation of the one-dimensional Schrodinger-Poisson equations. The Gaussian beam methods for high frequency waves outperform the geometrical optics method in that the former are accurate even around caustics. The purposes of the paper are first to develop the Gaussian beam methods, based on our previous methods for the linear SchrSdinger equation, for the Schrodinger-Poisson equations, and then check their validity for this weakly-nonlinear system.

关键词： Schrodinger-Poisson equations Gaussian beam methods Vlasov-Poisson equations

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Numerical Study of the Unsteady Aerodynamics of Freely Falling Plates

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Communications in computational physics 2008年第4期3卷 834-851页

作者： Changqiu Jin Kun Xu Institute of Applied Physics and Computational Mathematics P.O.Box 8009Beijing 100088China Mathematics Department Hong Kong University of Science and TechnologyHong KongChina.

The aerodynamics of freely falling objects is one of the most interesting flow mechanics *** a recent study,Andersen,Pesavento,and Wang[*** Mech.,vol.541,pp.65-90(2005)]presented the quantitative comparison between the experimental measurement and numerical *** rich dynamical behavior,such as fluttering and tumbling motion,was ***,obvious discrepancies between the experimental measurement and numerical simulations still *** the current study,a similar numerical computation will be conducted using a newly developed unified coordinate gas-kinetic method[***,vol.222,pp.155-175(2007)].In order to clarify some early conclusions,both elliptic and rectangular falling plates will be *** the experimental condition,the numerical solution shows that the averaged translational velocity for both rectangular and elliptical plates are almost identical during the tumbling ***,the plate rotation depends strongly on the shape of the *** this study,the details of fluid forces and torques on the plates and plates movement trajectories will be presented and compared with the experimental measurements.

关键词： Navier-Stokes equations unified coordinate method unsteady aerodynamics falling plate.

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Effects of Higher-Order Relativistic Nonlinearity and Wakefield During a Moderately Intense Laser Pulse Propagation in a Plasma Channel

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Communications in Theoretical physics 2013年第8期60卷 222-226页

作者：刘明萍刘兵兵刘三秋张福阳刘杰 College of Information Engineering Nanchang University Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education Beijing Normal University Department of Physics Nanchang University Institute of Applied Physics and Computational Mathematics

Using a variational approach,the propagation of a moderately intense laser pulse in a parabolic preformed plasma channel is *** effects of higher-order relativistic nonlinearity (HRN) and wakefield are *** effect of HRN serves as an additional defocusing mechanism and has the same order of magnitude in the spot size as that of the transverse wakefield (TWF).The effect of longitudinal wakefield is much larger than those of HRN and TWF for an intense laser pulse with the pulse length equaling the plasma *** catastrophic focusing of the laser spot size would be prevented in the present of HRN and then it varies with periodic focusing oscillations.

关键词： higher-order relativistic nonlinearity laser wakefield plasma channel intense laser pulse

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Absolute change pivot rule for the simplex algorithm

Absolute change pivot rule for the simplex algorithm

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International MultiConference of Engineers and Computer Scientists, IMECS 2014

作者： Chankong, Kittiphong Intiyot, Boonyarit Sinapiromsaran, Krung Applied Mathematics and Computational Science Program Department of Mathematics and Computer Science Faculty of Science Chulalongkorn University Bangkok Thailand

ISBN: (纸本)9789881925336

The simplex algorithm is a widely used method for solving a linear programming problem (LP) which is first presented by George B. Dantzig. One of the important steps of the simplex algorithm is applying an appropriate pivot rule, the rule to select the entering variable. An effective pivot rule can lead to the optimal solution of LP with the small number of iterations. In a minimization problem, Dantzig's pivot rule selects an entering variable corresponding to the most negative reduced cost. The concept is to have the maximum improvement in the objective value per unit step of the entering variable. However, in some problems, Dantzig's rule may visit a large number of extreme points before reaching the optimal solution. In this paper, we propose a pivot rule that could reduce the number of such iterations over the Dantzig's pivot rule. The idea is to have the maximum improvement in the objective value function by trying to block a leaving variable that makes a little change in the objective function value as much as possible. Then we test and compare the efficacy of this rule with Dantzig' original rule.

关键词： Linear programming

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Effects of Relativistic and Ponderomotive Nonlinearities on an Intense Laser Pulse Propagation in a Plasma Channel

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Communications in Theoretical physics 2012年第10期58卷 569-572页

作者：刘明萍郑振刘三秋戴伟华刘杰 College of Information Engineering Nanchang University Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education Beijing Normal University Department of Physics Nanchang University Institute of Applied Physics and Computational Mathematics

The optical guiding of a moderately intense laser pulse in a parabolic preformed plasma channel is analyzed by means of the variational ***,ponderomotive and their coupling nonlinearities are *** conditions for periodic defocusing and focusing,as well as constant spot size propagation are *** is found that the laser focusing is released by the coupling of relativistic and ponderomotive nonlinearities.

关键词： relativistic nonlinearity ponderomotive nonlinearity plasma channel

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