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Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index

Chinese Journal of Chemical Physics 2012年第2期25卷 153-160,I0003页

作者： Ya-xin Wu Chen-zhong Cao Hua Yuan School of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China School of Chemistry and Chemical Engineering Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of EducationHunan University of Science and Technologyand Hunan Provincial University Key Laboratory of QSAR/QSPRXiangtan 411201China

The interaction potential index IPI（X） of 16 Br, C1, I, NO2, CN, CHO, COOH, CH3, CH： kinds of substituents X （X---OH, SH, NH2, ：CH2, C-CH, Ph, COCH3, COOCH3） were proposed, which are derived from the experimental enthalpies of formation △fHФ （g） values of monosubstituted straight-chain alkanes. Based on the IPI（X） and polarizability effect index, a simple and effective model was constructed to estimate the △fHФ （g） values of monosubstituted alkanes RX （including the branched derivatives）. The present model takes into account not only the contributions of the alkyl R and the substituent X, but also the contribution of the interaction between R and X. Its stability and prediction ability was confirmed by the results of leave-one-out method. Compared with previous reported studies, the obtained equation can be used to estimate enthalpies of formation for much more kinds of monosubstituted alkanes with less parameters. Thus, it is recommended for the calculation of the △fHФ（g） for the RX.

关键词： Interaction potential index Substituent Monosubstituted alkane Enthalpy offormation Polarizability effect index

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Recovery Type A Posteriori Error Estimates of Fully Discrete Finite Element Methods for General Convex Parabolic Optimal Control Problems

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Numerical Mathematics(Theory,Methods and Applications) 2012年第4期5卷 573-591页

作者： Yuelong Tang Yanping Chen Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational ScienceXiangtan UniversityXiangtan 411105HunanChina School of Mathematical Sciences South China Normal UniversityGuangzhou 510631GuangdongChina

This paper is concerned with recovery type a posteriori error estimates of fully discrete finite element approximation for general convex parabolic optimal control problems with pointwise control *** time discretization is based on the backward Euler *** state and the adjoint state are approximated by piecewise linear functions and the control is approximated by piecewise constant *** derive the superconvergence properties of finite element *** using the superconvergence results,we obtain recovery type a posteriori error *** numerical examples are presented to verify the theoretical results.

关键词： General convex optimal control problems fully discrete finite element approximation a posteriori error estimates superconvergence recovery operator

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A two-dimensional numerical wave flume based on SA-MPLS method

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Acta Oceanologica Sinica 2012年第3期31卷 18-30页

作者： HUANG Xiaoyun LI Shaowu State Key Laboratory of Hydraulic Engineering Simulation and Safety Tianjin 300072China School of Hydraulic Engineering Changsha University of Science and TechnologyChangsha410114China Water&Sediment Science and Water Hazard Prevention Hunan Provincial Key Laboratory Changsha University of Science and TechnologyChangsha 410114China

A spatially adaptive (SA) two-dimensional (2-D) numerical wave flume is presented based on the quadtree mesh system,in which a new multiple particle level set (MPLS) method is proposed to solve the problem of interface tracking,in which common intersection may be traversed by multiple *** using the adaptive mesh technique and the MPLS method,mesh resolution is updated automatically with time according to flow characteristics in the modeling process with higher resolution around the free surface and the solid boundary and lower resolution in less important *** model has good performance in saving computer memory and CPU time and is validated by computational examples of small amplitude wave,second-order Stokes wave and cnoidal *** results also indicate that standing wave and wave overtopping are also reasonably simulated by the model.

关键词： spatially adaptive quadtree mesh system multiple particle level set method numerical wave flume

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The correction operator for the canonical interpolation operator of the Adini element and the lower bounds of eigenvalues

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science China Mathematics 2012年第1期55卷 187-196页

作者： HU Jun HUANG YunQing LMAM and School of Mathematical Sciences Peking UniversityBeijing 100871Chinal Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan UniversityXiangtan 411105China

In this paper,we develop a correction operator for the canonical interpolation operator of the Adini *** use this new correction operator to analyze the discrete eigenvalues of the Adini element method for the fourth order elliptic eigenvalue problem in the three *** prove that the discrete eigenvalues are smaller than the exact ones.

关键词： the lower bound the Adini element the eigenvalue problem

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An Iterative Two-Grid Method of A Finite Element PML Approximation for the Two Dimensional Maxwell Problem

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Advances in Applied Mathematics and Mechanics 2012年第2期4卷 175-189页

作者： Chunmei Liu Shi Shu Yunqing Huang Liuqiang Zhong Junxian Wang Hunan Key Laboratory for Computation&Simulation in Science and Engineering and Key Laboratory of Intelligent Computing&Information Processing of Ministry of Education Xiangtan UniversityHunan 411105China School of Mathematical Sciences South China Normal UniversityGuangzhou 510631China

In this paper,we propose an iterative two-grid method for the edge finite element discretizations(a saddle-point system)of Perfectly Matched Layer(PML)equations to the Maxwell scattering problem in two ***,we use a fine space to solve a discrete saddle-point system of H(grad)variational problems,denoted by auxiliary system ***,we use a coarse space to solve the original saddle-point ***,we use a fine space again to solve a discrete H(curl)-elliptic variational problems,denoted by auxiliary system ***,we develop a regularization diagonal block preconditioner for auxiliary system 1 and use H-X preconditioner for auxiliary system *** we essentially transform the original problem in a fine space to a corresponding(but much smaller)problem on a coarse space,due to the fact that the above two preconditioners are efficient and *** with some existing iterative methods for solving saddle-point systems,such as PMinres,numerical experiments show the competitive performance of our iterative two-grid method.

关键词： Maxwell scattering edge finite element PML iterative two-grid method

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Error Estimates and Superconvergence of Mixed Finite Element Methods for Optimal Control Problems with Low Regularity

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Advances in Applied Mathematics and Mechanics 2012年第6期4卷 751-768页

作者： Yanping Chen Tianliang Hou Weishan Zheng School of Mathematical Sciences South China Normal UniversityGuangzhou 510631GuangdongChina Hunan Key Laboratory for Computation and Simulation in Science and Engineering Department of MathematicsXiangtan UniversityXiangtan 411105HunanChina

In this paper,we investigate the error estimates and superconvergence property of mixed finite element methods for elliptic optimal control *** state and co-state are approximated by the lowest order Raviart-Thomas mixed fi-nite element spaces and the control variable is approximated by piecewise constant *** derive L^(2) and L^(∞)-error estimates for the control ***,using a recovery operator,we also derive some superconvergence results for the control ***,a numerical example is given to demonstrate the theoretical results.

关键词： Elliptic equations optimal control problems superconvergence error estimates mixed finite element methods

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Superconvergence and L^(∞)-Error Estimates of RT1Mixed Methods for Semilinear Elliptic Control Problems with an Integral Constraint

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Numerical Mathematics(Theory,Methods and Applications) 2012年第3期5卷 423-446页

作者： Yanping Chen Tianliang Hou School of Mathematical Sciences South China Normal UniversityGuangzhou 510631GuangdongChina Hunan Key Laboratory for Computation and Simulation in Science and Engineering Department of MathematicsXiangtan UniversityXiangtan 411105HunanChina

In this paper,we investigate the superconvergence property and the L∞-error estimates of mixed finite element methods for a semilinear elliptic control problem with an integral *** state and co-state are approximated by the order one Raviart-Thomas mixed finite element space and the control variable is approximated by piecewise constant functions or piecewise linear *** derive some superconvergence results for the control variable and the state variables when the control is approximated by piecewise constant ***,we derive L∞-error estimates for both the control variable and the state variables when the control is discretized by piecewise linear ***,some numerical examples are given to demonstrate the theoretical results.

关键词： Semilinear elliptic equations optimal control problems superconvergence L∞-error estimates mixed finite element methods postprocessing

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The parallel generation of 2-D Hilbert Space-filling Curve on GPU

The parallel generation of 2-D Hilbert Space-filling Curve o...

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2012 5th International Conference on Biomedical engineering and Informatics, BMEI 2012

作者： Feng, Chunsheng Shu, Shi Wang, Junxian Li, Zheng Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Xiangtan China

ISBN: (纸本)9781467311816

In this paper, we propose two parallel Hilbert Space-filling Curve(HSFC) generation algorithms BMIMp and SDDMp based on block matrix iteration method(BMIM) and state diagrams driver method(SDDM) in the CUDA parallel programming mode. Numerical results show that both of them obtain high parallel speedup. Especially, the speedup of BMIMp and SDDMp can reach 207 and 290 respectively for the 14-order HSFC. Furthermore, BMIMp outperforms SDDMp when considering the total computation time. © 2012 IEEE.

关键词： Iterative methods

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Mathematical simulation of Cloaking Metamaterial Structures

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Advances in Applied Mathematics and Mechanics 2012年第1期4卷 93-101页

作者： Jichun Li Yunqing Huang Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan UniversityXiangtan 411105China Department of Mathematical Sciences University of Nevada Las VegasLas VegasNevada 89154-4020USA

In this paper we present a rigorous derivation of the material parameters for both the cylinder and rectangle cloaking *** results using these material parameters are presented to demonstrate the cloaking effect.

关键词： Maxwell’s equations metamaterial finite element method cloaking structures

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Error estimates of triangular mixed finite element methods for quasilinear optimal control problems

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Frontiers of Mathematics in China 2012年第3期7卷 397-413页

作者： Yanping CHEN Zuliang LU Ruyi GUO School of Mathematical Sciences South China Normal UniversityGuangzhou 510631China College of Civil Engineering and Mechanics Xiangtan UniversityXiangtan 411105China School of Mathematics and Statistics China Three Gorges UniversityChongqing 404000China Hunan Key Laboratory for Computation and Simulation in Science and Engineering Department of MathematicsXiangtan UniversityXiangtan 411105China

The goal of this paper is to study a mixed finite element approximation of the general convex optimal control problems governed by quasilinear elliptic partial differential equations. The state and co-state are approximated by the lowest order Raviart-Thomas mixed finite element spaces and the control is approximated by piecewise constant functions. We derive a priori error estimates both for the state variables and the control variable. Finally, some numerical examples are given to demonstrate the theoretical results.

关键词： A priori error estimate quasilinear elliptic equation generalconvex optimal control problem triangular mixed finite element method

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