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第十届全国物理有机化学学术会议

作者： Hua Yuan Shuli Weng Chenzhong Cao Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Key Laboratory of QSAR/QSPR of Hunan Provincial University School of Chemistry and Chemical Engineering Hunan University of Science and Technology Xiangtan 411201

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Excited intramolecular proton transfer in 2-(2-Amino-3-Pyridyl) benzimidazole under the interaction with Cucurbituril macrocycle cavity

Excited intramolecular proton transfer in 2-(2-Amino-3-Pyrid...

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中国化学会第十六届全国化学热力学和热分析学术会议

作者： Xi-Chun Yang Xian-Yong Yu Jin Liu Xiao-Fang Li Ping-Gui Yi Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPRSchool of Chemistry and Chemical EngineeringHunan University of Science and TechnologyXiangtan 411201

The interaction between 2-(2-Amino-3-Pyridyl)benzimidazole (2A3PyBI) and Cucurbit[6]uril (CB6) have been investigated in aqueous solution by using fluorescence and UV–Vis *** experiment was explored at four different selected pH environment which are pH=3.0,5.0,6.3 and *** results implies that 2A3PyBI has a dual emission fluorescence corresponding to the two proton transfer molecular structure (amimo and imino form) at the four selected pH *** blue emission band increase apparently but the red emission band changed weakly in the present of CB6 indicates that encapsulation into the CB6 macrocycle cavity retargets the deprotonation process of the excited-stated form,and hence reduce its subsequent conversion to the imino *** interaction ratio was found to be 1:1 by Benesi-Hildebrand method,and the maximum binding constant (Ka) was caculated to be 1.8×104 at pH=5.0 and the minimum binding constant to be 5×102 at pH=10.0,it indicates that the cationic form binds stronger with the CB6 macrocycle hydrophobic cavity than the neutral *** caculated nonpositive Gibbs free energy (ΔG) indicated the process of 2A3PyBI encapsulates into the CB6 macrocycle hydrophobic cavity is spontaneous.

关键词： 2-(2-Amino-3-Pyridyl)benzimidazole Cucurbit[6]uril Fluorescence spectroscopy UV-Visible spectroscopy proton transfer macrocycle hydrophobic

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On the vanishing dissipation limit for the incompressible MHD equations on bounded domains

arXiv

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arXiv 2020年

作者： Duan, Qin Xiao, Yuelong Xin, Zhouping Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University China College of Mathematics and Statistics Shenzhen University China Institute of Mathematical Sciences Chinese University of Hong Kong Hong Kong

In this paper, we investigate the solvability, regularity and the vanishing dissipation limit of solutions to the three-dimensional viscous magneto-hydrodynamic (MHD) equations in bounded domains. On the boundary, the velocity field fulfills a Navier-slip condition, while the magnetic field satisfies the insulating condition. It is shown that the initial-boundary problem has a global weak solution for a general smooth domain. More importantly, for a flat domain, we establish the uniform local well-posedness of the strong solution with higher order uniform regularity and the asymptotic convergence with a rate to the solution of the ideal MHD as the dissipation tends to zero. Copyright © 2020, The Authors. All rights reserved.

关键词： Initial value problems

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Decision Making on WEEE Recycle Product Quality and Recycling Logistics Technology Investment

Decision Making on WEEE Recycle Product Quality and Recyclin...

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International Conference on Information Management, Innovation Management and Industrial engineering, ICIII

作者： Wei Li Ming-yong Lai Guang-ming Zeng Kai Nie College of Economic and Trade Hunan key laboratory of logistics information and simulation technology Hunan University Changsha China College of Environmental Science and Engineering Hunan University Changsha China

The paper study a three-stage duopoly game model of vertical recycling electronic product differentiation about recycling product quality, recycling technology investment and recycling price competition. The recycling firms' incentives to invest in recycling technologies depend on their relative cost structure. On one hand, we compare in different levels of recycling technology investment the recycling products quality difference firms' investment strategy, on the other hand, we compare the competition degree about different recycling product quality firms in recycling technology investment difference. At last, we regard recycling firms and waste electronic product processing firm as alliance.

关键词： Recycling Decision making Electronic waste Logistics Investments Game theory Educational institutions Waste management Virtual manufacturing Cathode ray tubes

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Two-Relaxation-Time Regularized Lattice Boltzmann Model for Navier-Stokes Equations

SSRN

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SSRN 2024年

作者： Yu, Yuan Qin, Zuojian Chen, Siwei Shu, Shi Yuan, Hai-Zhuan aSchool of Mathematics and Computational Science Xiangtan University Xiangtan 411105 China bNational Center for Applied Mathematics in Hunan Xiangtan 411105 China cHunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Xiangtan 411105 China

In this paper, we propose a novel two-relaxation-time regularized lattice Boltzmann (TRTRLB) model for simulating weakly compressible isothermal flows. A free relaxation parameter, τs,2, is employed to relax the regularized non-equilibrium third-order terms. ChapmanEnskog analysis reveals that our model can accurately recover the Navier-Stokes equations (NSEs). Theoretical analysis of the Poiseuille flow problem demonstrates that the slip velocity magnitude in the proposed model is controlled by a magic parameter, which can be entirely eliminated under specific values, consistent with the classical TRT model. Our simulations of the double shear layer problem, Taylor-Green vortex flow, and force-driven Poiseuille flow confirm that the stability and accuracy of our model significantly surpass those of both the regularized lattice Boltzmann (RLB) and two-relaxation-time (TRT) models, even under super-high Reynolds numbers as Re = 107. Concurrently, the TRT-RLB model exhibits superior performance in very high viscosity scenarios. The simulations of creeping flow around a square cylinder demonstrates the model’s capability to accurately compute ultra-low Reynolds numbers as Re = 10−7. This study establishes the TRT-RLB model as a flexible and robust tool in computational fluid dynamics. © 2024, The Authors. All rights reserved.

关键词： Navier Stokes equations

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Phase Behaviour of X-Shaped Liquid Crystalline Molecules

arXiv

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arXiv 2024年

作者： Wei, Dan He, Zhijuan Huang, Yunqing Shi, An-Chang Jiang, Kai Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China Department of Physics and Astronomy McMaster University HamiltonONL8S 4M1 Canada

X-shaped liquid crystalline molecules (XLCMs) are obtained by tethering two flexible end A-blocks and two flexible side B-blocks to a rigid backbone (R). A rich array of ordered structures can be formed from XLCMs, driven by the competition between the interactions between the chemically distinct blocks and the molecular connectivity. Here, we report a theoretical study on the phase behaviour of XLCMs with symmetric and asymmetric side blocks by using the self-consistent field theory (SCFT). A large number of ordered structures, including stable smectic-A, triangle-square, pentagon and giant polygon, are obtained as solutions of the SCFT equations. Phase diagrams of XLCMs as a function of the total length and asymmetric ratio of the side chains are constructed. For XLCMs with symmetric side blocks, the theoretically predicted phase transition sequence is in good agreement with experiments. For XLCMs with a fixed total side chain length, transitions between layered structure to polygonal phases, as well as between different polygonal phases, could be induced by varying the asymmetry of the side chains. The free energy density, domain size, side-chain stretching, and molecular orientation are analyzed to elucidate mechanisms stabilizing the different ordered phases. © 2024, CC BY.

关键词： Free energy

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Irrational-window-filter projection method and application to quasiperiodic Schrödinger eigenproblems

arXiv

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arXiv 2024年

作者： Jiang, Kai Li, Xueyang Ma, Yao Zhang, Juan Zhang, Pingwen Zhou, Qi Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China School of Mathematics and Statistics Wuhan University Wuhan430072 China School of Mathematical Sciences Peking University Beijing100871 China

In this paper, we propose a new algorithm, the irrational-window-filter projection method (IWFPM), for quasiperiodic systems with concentrated spectral point distribution. Based on the projection method (PM), IWFPM filters out dominant spectral points by defining an irrational window and uses a corresponding index-shift transform to make the FFT available. The error analysis on the function approximation level is also given. We apply IWFPM to 1D, 2D, and 3D quasiperiodic Schrödinger eigenproblems (QSEs) to demonstrate its accuracy and efficiency. IWFPM exhibits a significant computational advantage over PM for both extended and localized quantum states. More importantly, by using IWFPM, the existence of Anderson localization in 2D and 3D QSEs is numerically *** Codes 35P05, 35J10, 65D15, 65T50, 81-08 © 2024, CC BY-NC-SA.

关键词： Wiener filtering

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The Mean Time to Absorption on Horizontal Partitioned Sierpinski Gasket Networks

arXiv

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arXiv 2022年

作者： Zhang, Zhizhuo Wu, Bo Yu, Zuguo School of Mathematics Southeast University Nanjing210023 China School of Applied Mathematics Nanjing University of Finance and Economics Nanjing210023 China Key Laboratory of Intelligent Computing and Information Processing Ministry of Education Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Hunan411105 China

The random walk is one of the most basic dynamic properties of complex networks, which has gradually become a research hotspot in recent years due to its many applications in actual networks. An important characteristic of the random walk is the mean time to absorption, which plays an extremely important role in the study of topology, dynamics and practical application of complex networks. Analyzing the mean time to absorption on the regular iterative self-similar network models is an important way to explore the influence of self-similarity on the properties of random walks on the network. The existing literatures have proved that even local self-similar structures can greatly affect the properties of random walks on the global network, but they have failed to prove whether these effects are related to the scale of these self-similar structures. In this article, we construct and study a class of Horizontal Partitioned Sierpinski Gasket network model based on the classic Sierpinski gasket network, which is composed of local self-similar structures, and the scale of these structures will be controlled by the partition coefficient k. Then, the analytical expressions and approximate expressions of the mean time to absorption on the network model are obtained, which prove that the size of the self-similar structure in the network will directly restrict the influence of the self-similar structure on the properties of random walks on the network. Finally, we also analyzed the mean time to absorption of different absorption nodes on the network to find the location of the node with the highest absorption efficiency. Copyright © 2022, The Authors. All rights reserved.

关键词： Complex networks

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PROJECTION METHOD FOR QUASIPERIODIC ELLIPTIC EQUATIONS AND APPLICATION TO QUASIPERIODIC HOMOGENIZATION

arXiv

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arXiv 2024年

作者： Jiang, Kai Li, Meng Zhang, Juan Zhang, Lei Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China School of Mathematical Sciences Institute of Natural Sciences MOE-LSC Shanghai Jiao Tong University Shanghai200240 China

In this study, we address the challenge of solving elliptic equations with quasiperiodic coefficients. To achieve accurate and efficient computation, we introduce the projection method, which enables the embedding of quasiperiodic systems into higher-dimensional periodic systems. To enhance the computational efficiency, we propose a compressed storage strategy for the stiffness matrix by its multi-level block circulant structure, significantly reducing memory requirements. Furthermore, we design a diagonal preconditioner to efficiently solve the resulting high-dimensional linear system by reducing the condition number of the stiffness matrix. These techniques collectively contribute to the computational effectiveness of our proposed approach. Convergence analysis shows the spectral accuracy of the proposed method. We demonstrate the effectiveness and accuracy of our approach through a series of numerical examples. Moreover, we apply our method to achieve a highly accurate computation of the homogenized coefficients for a quasiperiodic multiscale elliptic *** Codes 65D05, 65D15, 65F08, 35B15, 35B27 Copyright © 2024, The Authors. All rights reserved.

关键词： Stiffness matrix

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Live Video Streaming Authentication for Vehicle Multimedia based on Merkle Tree

Live Video Streaming Authentication for Vehicle Multimedia b...

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2018 International Conference on Network, Communication, Computer engineering (NCCE 2018)

作者： Dongqi Han Jindong Zhang Yang Liu Peibin Wu Yiding Sun College of Computer Science and Technology Jilin University Key Laboratory of Symbol Computation and Knowledge Engineering of the Ministry of Education Jilin University State Key Laboratory of Automobile Simulation and Control Jilin University

ISBN: (纸本)9781510871076

Merkle tree has been widely applied in the field of P2 P *** this paper,an efficient authentication scheme is proposed in the integrity check module for vehicle live video streaming system by optimizing the construction and verification of the Merkle *** can create and check nodes at the same time in a shorter time without trusted *** the same time,in order to prevent the oversensitivity of hash algorithm,this paper uses the perceptual hash algorithm to generate the hash value of nodes in the Merkle *** performance evaluation and analysis,our algorithm can build a Merkle tree with 2 N-1 nodes only after the N+log2 N times hash *** has better time performance than the traditional tree,whether receiving attacks or *** it is proved that the scheme is secure under the condition that the vehicle live video streaming system is safe.

关键词： vehicle streaming media system Merkle tree P2P-streaming integrity authentication perceptual hash algorithm

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