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Science china Chemistry 2004年第6期47卷 466-479页

作者： SONG Huajie1,2. XIAO Heming1 & DONG Haishan2.1. department of Chemistry, Nanjing University of Science and {3., Nanjing 2.0094,{2. 2. Institute of Chemical Materials,{2. Academy of engineering Physics, Mianyang 62.900,{2. 1. department of Chemistry Nanjing University of Science and Technology 210094 Nanjing China 2. Institute of Chemical Materials China Academy of Engineering Physics 621900 Mianyang China

The symmetry-adapted perturbation theory (SAPT) that has the ability in decompo- sition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the diffi- culty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2. HF2.and (N2.2.and a set of larger ni- tramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capa- ble of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially pro- vides a good means to calculate accurately intermolecular forces in larger system such as en- ergetic systems.

关键词： intermolecular interaction, density functional theory (DFT), symmetry adapted perturbation theory (SAPT), asymptotic correction, frequency-dependent density susceptibilities (FDDS).

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Fracture analysis of a functionally graded interfacial zone between two dissimilar homogeneous materials

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Science china(Physics,Mechanics & Astronomy) 2006年第5期49卷 540-552页

作者： CHENG Zhanqi1,2.& ZHONG Zheng1 1. School of Aerospace engineering and Applied mechanics, Tongji University, Shanghai 2.0092. china 2. College of {2. engineering, Zhengzhou University, Zhengzhou 450002. china 1. School of Aerospace engineering and Applied mechanics Tongji University Shanghai 200092 China 2. College of civil engineering Zhengzhou University Zhengzhou 450002 China

In this paper the plane elasticity problem for a functionally graded interfacial zone containing a crack between two dissimilar homogeneous materials has been considered. It is assumed that in the interfacial zone the reciprocal of the shear modulus is a linear function of the coordinate, while Possion’s ratio keeps constant. By utilizing the Fourier transformation technique and the transfer matrix method, the mixed boundary problem is reduced to a system of singular integral equations that are solved numerically. The influences of the geometric parameters and the graded parameter on the stress intensity factors are investigated. The numerical results show that the graded parameters, the thickness of interfacial zone, the crack size and location have significant effects on the stress intensity factors.

关键词： functionally graded material interfacial zone fracture stress intensity factor

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Critical slope gradient for compulsory abandonment of farmland on the hilly Loess Plateau

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Chinese Science Bulletin 1998年第5期43卷 409-412页

作者： TANG Keli+1, ZHANG Keli 1,2.and LEI Aling 1,3.1. Institute of Soil and Water Conservation, Chinese Academy of Sciences, Yangling 712.00, china 2. department of Hydraulic {2., Tsinghua University, Beijing 100084, china 3. Water Resources C Institute of Soil and Water Conservation Chinese Academy of Sciences Yangling China department of Hydraulic engineering Tsinghua University Beijing China Water Resources Conservation Bureau of Yangtze River Ministry of Water Resources Wuhan China

Scientific evidence for the upper limit of farmland is proposed. Shallow gully erosion is one of erosion types distributed extensively on sloping farmland in the hilly regions of the Loess Plateau. Field observation and aerial photos interpretation, as well as laboratory experiments show that the shallow gully erosion occurring on the steeper farmland in the hilly regions of the Loess Plateau is an important factor leading to intensive erosion on slope, because of its extensive distribution and intensive runoff collection. The data on the formation, development and distribution of shallow gullies on sloping farmland indicate that critical slope gradient for shallow gully initiation ranges from 15 to 2. degrees with an average of 18.2.degrees. Therefore, it is suggested that critical slope gradient for compulsory abandonment of farmland on the hilly Loess Plateau should be kept within the critical slope gradient for shallow gully initiation to prevent shallow gully formation in order to control soil loss more effectively. But as the first step, the cultivation on the slopes with slope larger than 2. degrees where the maximum erosion occurs should be strictly forbidden.

关键词： hilly region of Loess Plateau upper limitation for farmland shallow gully erosion erosion dynamic.

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Prediction of Tumor Outcome Based on Gene Expression Data

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Wuhan University Journal of Natural Sciences 2004年第2期9卷 177-182页

作者： Liu Juan 1,2. Hitoshi Iba 3.1. School of Computer, Wuhan University, Wuhan 43.072. Hubei, china 2. State Key Laboratory of Software engineering, Wuhan 43.072. Hubei, china 3. department of Frontier Informatics, University of Tokyo, Tokyo 113.8656, Japan Wuhan University School of Computer Wuhan Hubei China (GRID:grid.49470.3e) (ISNI:***) State Key Laboratory of Software engineering Wuhan Hubei China (GRID:grid.49470.3e) University of Tokyo Department of Frontier Informatics Tokyo Japan (GRID:grid.26999.3d) (ISNI:***)

Gene expression microarray data can be used to classify tumor types. We proposed a new procedure to classify human tumor samples based on microarray gene expressions by using a hybrid supervised learning method called MOEA+WV (Multi-Objective Evolutionary Algorithm+Weighted Voting). MOEA is used to search for a relatively few subsets of informative genes from the high-dimensional gene space, and WV is used as a classification tool. This new method has been applied to predicate the subtypes of lymphoma and outcomes of medulloblastoma. The results are relatively accurate and meaningful compared to those from other methods. Key words bioinformatics - tumor classification - Pareto optimization - MOEA CLC number Q 786 - TP 181 Foundation item: Supported by the National Natural Science Foundation of china (603.1009), the Foundation of Young Scholars of Ministry of Education of china (150118) and Chenguang Project of Wuhan City (2.112.009).Biography: Liu Juan (1970-), female, Associate Professor, Postdoctoral, research direction: bioinformatics, data mining, machine learning.

关键词： bioinformatics tumor classification Pareto optimization MOEA

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Robustness and breakup of the spiral wave in a two-dimensional lattice network of neurons

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Science china(Physics,Mechanics & Astronomy) 2010年第4期53卷 672-679页

作者： MA Jun 1,2. TANG Jun 2., ZHANG AiHua 3.& JIA Ya 2.1 {3. of Physics, Lanzhou University of technology, Lanzhou 73.050,{2. 2.{3. of Physics, Central{2. Normal University, Wuhan 43.079,{2. 3.College of Electrical and Information engineering, Lanzhou University of technology, Lanzhou 73.050,{2. 1. department of Physics Lanzhou University of Technology Lanzhou 730050 China2. Department of Physics Central China Normal University Wuhan 430079 China3. College of Electrical and Information Engineering Lanzhou University of Technology Lanzhou 730050 China

The robustness and breakup of spiral wave in a two-dimensional lattice networks of neurons are investigated. The effect of small- world type connection is often simplified with local regular connection and the long-range connection with certain probability. The network effect on the development of spiral wave can be better described by local regular connection and changeable long-range connection probability than fixed long-range connection probability because the long-range probability could be changeable in realistic biological system. The effect from the changeable probability for long-range connection is simplified by multiplicative noise. At first, a stable rotating spiral wave is developed by using appropriate initial values, parameters and no-flux boundary conditions, and then the effect of networks is investigated. Extensive numerical studies show that spiral wave keeps its alive and robust when the intensity of multiplicative noise is below a certain threshold, otherwise, the breakup of spiral wave occurs. A statistical factor of synchronization in two-dimensional array is defined to study the phase transition of spiral wave by checking the membrane potentials of all neurons corresponding to the critical parameters(the intensity of noise or forcing current)in the curve for factor of synchronization. The Hindmarsh-Rose model is investigated, the Hodgkin-Huxley neuron model in the presence of the channel noise is also studied to check the model independence of our conclusions. And it is found that breakup of spiral wave is easier to be induced by the multiplicative noise in presence of channel noise.

关键词： spiral wave factor of synchronization breakup multiplicative noise robustness

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Complete quantum circuit of Haar wavelet based MRA

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Chinese Science Bulletin 2005年第16期50卷 1796-1798页

作者： HE Yuguo1,2.& SUN Jigui1,3.1. College of Computer Science and technology, Jilin University, Changchun 13.012.{3. 2. {2. of Computer Science and engineering, Beijing Institute of technology, Beijing 100081,{3. 3. Key Laboratory of Computation and Knowledge engineering of Min-istry of Education, Jilin University, Changchun 13.012.{3. College of Computer Science and technology Jilin University Changchun 130012 China

Wavelet analysis has applications in many ar- eas, such as signal analysis and image processing. We pro- pose a method for generating the complete circuit of Haar wavelet based MRA by factoring butterfly matrices and con- ditional perfect shuffle permutation matrices. The factoriza- tion of butterfly matrices is the essential part of the design. As a result, it is the key point to obtain the circuits of I 2. ⊕ W ⊕ I 2. ? 2. ?2. In this paper, we use a simple means to de- velop quantum circuits for this kind of matrices. Similarly, the conditional permutation matrix is implemented entirely, combined with the scheme of Fijany and Williams. The cir- cuits and the ideas adopted in the design are simple and in- telligible.

关键词：量子计算量子算法量子电路 Haar微波 MRA

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Reflection of regular and irregular waves from a partially perforated caisson breakwater with a rock-filled core

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Acta Oceanologica Sinica 2007年第3期26卷 129-141页

作者： LIU Yong1, LI Yucheng 1, 2. TENG Bin1, MA Baolian3.1.State Key Laboratory of Coastal and Offshore engineering, dalian University of {2., dalian 11602., china 2.R&D Center for civil engineering {2., dalian University, dalian 11662., china 3.Tianjin Maritime Safety Administration, Tianjin 3.0456, china State Key Laboratory of Coastal and Offshore engineering Dalian Universityof Technology Dalian 116024 China

The reflection of regular and irregular waves from a partially perforated caisson breakwater with a rock-filled core is examined. The present mathematical model is developed by means of the matched eigenfunction method. Numerical results of the present model are compared with the experimental data of different researchers. Numerical examples are given to examine the effect of rock fill on the reflection coefficient. The differences between regular and irregular waves are also investigated by means of theoretical and experimental results. It is found that the minimum reflection coefficient of irregular waves is larger than that of corresponding regular waves, but the contrary is the case for the maximum reflection coefficient.

关键词： reflection coefficient regular waves irregular waves partially perforated caisson rock fill

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Size distributions and magic number characteristics of cluster configurations formed during solidification processes of liquid metal Al

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Science china(Technological Sciences) 2006年第2期49卷 172-187页

作者： LIU Rangsu1, LIU Fengxiang1, DONG Kejun1, ZHENG Caixing1, LIU Hairong2. PENG Ping2.& LI Jiyong3.1. department of Physics, Hunan University, Changsha 410082. china 2. department of Material Science and engineering, Hunan University, Changsha 410082. china 3. department of Chemistry, Hunan University, Changsha 410082. china 1. department of Physics Hunan University Changsha 410082 China 2. department of Material Science and engineering Hunan University Changsha 410082 China 3. department of Chemistry Hunan University Changsha 410082 China

A molecular dynamics simulation study has been performed for a large systemconsisting of 100000 liquid metal Al atoms to investigate the formation and magic numbercharacteristics of the cluster configurations formed during the rapid solidification processes. Thecluster-type index method (CTIM) has been adopted to describe various types of clusterconfigurations. The results indicate that the icosahedral clusters (12.0 12.0) and theircombinations play the most important role in the rnicrostructure transitions during solidificationprocesses; for the cluster configurations of different levels formed by various combinations withdiffering numbers of basic clusters, their size distributions possess obvious magic number sequencewhich is in turn as 13.13., 19(2.), 2.-2.(2.), 3.0}3.(3.0}, 3.-40, 43.44, 48..., (those in bracket arethe corresponding value in liquid state); the magic numbers correspond to the peak value positionsof the cluster numbers for corresponding level formed with various combinations by 1, 2. 3. 4, 5, 6,7, ...basic clusters, respectively. This magic number sequence is in good agreement with theexperimental results obtained by Harris et al. At the same time, this simulation study also gives ascientific and reasonable explanation to these experimental results.

关键词： liquid metal, solidification processes, cluster configuration, magic numbers, computer simulation.

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Effect of static magnetic field on activity of immobilized α-amylase

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Chinese Science Bulletin 1997年第2期42卷 127-130页

作者： YAN Liushui, ZHU Yuanbao, HE-Shuang’e and CAO Zhixiang1 department of Chemical engineering, Nanchang Institute of Aeronautical {2., Nanchang 3.003.,{3. 2. department of Chemistry and Chemical engineering, Hunan University, Changsha 410082.{3. department of Chemical engineering Nanchang Institute of Aenwututical Techndogy Nanchang China department of Chemistry and Chemical engineering Hunan University Changsha China

BIOLOGICAL effect of magnetic field is one of the three major subjects of contemporary biomagnetism, and is also the basis of applied biomagnetism. In order to explore magnetic biological effects, the influence of various sorts of magnetic field on many living systems as well as their different constructural levels has been extensively studied. However, only a few studies with in vitro enzyme have been reported, and few researches concerning the influence of magnetic field on immobilized enzyme reactions have been published. This note describes

关键词： static magnetic field immobilized α-amylase enzyme activity oscillatory behaviour.

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Parameter estimation for whole-body kinetic model of FDG metabolism

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Progress in Natural Science:Materials International 2006年第11期16卷 1164-1170页

作者： CUI Yunfeng~1, BAI Jing~1**, CHEN Yingmao~2.and TIAN Jiahe~2.1. department of Biomedical {3., Tsinghua University, Beijing 100084,{2. 2. department of Nuclear Medicine, General Hospital of PLA, Beijing 100853.{2.) [a]department of Biomedical engineering Tsinghua University Beijing China [b]department of Nuclear Medicine General Hospital of PLA Beijing China

Based on the radioactive tracer [ ~ 18 F]2.fluoro-2.deoxy-D-glucose （FDG）, positron emission tomography （PET）, and compartment model, the tracer kinetic study has become an important method to investigate the glucose metabolic kinetics in human body. In this work, the kinetic parameters of three-compartment and four-parameter model for the FDG metabolism in the tissues of myocardium, lung, liver, stomach, spleen, pancreas, and marrow were estimated through some dynamic FDG-PET experiments. Together with published brain and skeletal muscle parameters, a relatively complete whole-body model was presented. In the liver model, the dual blood supply from the hepatic artery and the portal vein to the liver was considered for parameter estimation, and the more accurate results were obtained using the dual-input rather than the single arterial-input. The established whole-body model provides the functional information of FDG metabolism in human body. It can be used to further investigate the glucose metabolism, and also be used for the simulation and visualization of FDG metabolic process in human body.

关键词： compartment model FDG PET parameter estimation.

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