O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

On c‐Bhaskar Rao designs with block size 4

Several new families of c‐Bhaskar Rao designs with block size 4 are constructed. The necessary conditions for the existence of a c‐BRD (υ,4,λ) are that: (1)λ_min=?λ/3 ≤ c ≤ λ and (2a) c≡λ (mod 2), if υ > 4 or (2b) c≡ λ (mod 4), if υ = 4 or (2c) c≠ λ ? 2, if υ = 5. It is proved that these conditions are necessary, and are sufficient for most pairs of c and λ; in particular, they are sufficient whenever λ?c ≠ 2 for c > 0 and whenever c ? λ_min≠ 2 for c < 0. For c < 0, the necessary conditions are sufficient for υ> 101; for the classic Bhaskar Rao designs, i.e., c = 0, we show the necessary conditions are sufficient with the possible exception of 0‐BRD (υ,4,2)'s for υ≡ 4 (mod 6). © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 361–386, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10009     

Calibrating software reliability models when the test environment does not match the user environment

Software failures have become the major factor that brings the system down or causes a degradation in the quality of service. For many applications, estimating the software failure rate from a user's perspective helps the development team evaluate the reliability of the software and determine the release time properly. Traditionally, software reliability growth models are applied to system test data with the hope of estimating the software failure rate in the field. Given the aggressive nature by which the software is exercised during system test, as well as unavoidable differences between the test environment and the field environment, the resulting estimate of the failure rate will not typically reflect the user‐perceived failure rate in the field. The goal of this work is to quantify the mismatch between the system test environment and the field environment. A calibration factor is proposed to map the failure rate estimated from the system test data to the failure rate that will be observed in the field. Non‐homogeneous Poisson process models are utilized to estimate the software failure rate in both the system test phase and the field. For projects that have only system test data, use of the calibration factor provides an estimate of the field failure rate that would otherwise be unavailable. For projects that have both system test data and previous field data, the calibration factor can be explicitly evaluated and used to estimate the field failure rate of future releases as their system test data becomes available. Copyright © 2002 John Wiley & Sons, Ltd.     

Constructing Invariant Fairness Measures for Surfaces

The paper proposes a rational method to derive fairness measures for surfaces. It works in cases where isophotes, reflection lines, planar intersection curves, or other curves are used to judge the fairness of the surface. The surface fairness measure is derived by demanding that all the given curves should be fair with respect to an appropriate curve fairness measure. The method is applied to the field of ship hull design where the curves are plane intersections. The method is extended to the case where one considers, not the fairness of one curve, but the fairness of a one parameter family of curves. Six basic third order invariants by which the fairing measures can be expressed are defined. Furthermore, the geometry of a plane intersection curve is studied, and the variation of the total, the normal, and the geodesic curvature and the geodesic torsion is determined.     

A MODEL OF TROPICAL MARINE RESERVE‐FISHERY LINKAGES

ABSTRACT. The excessive and unsustainable exploitation of our marine resources has led to the promotion of marine reserves as a fisheries management tool. Marine reserves, areas in which fishing is restricted or prohibited, can offer opportunities for the recovery of exploited stock and fishery enhancement. In this paper we examine the contribution of fully protected tropical marine reserves to fishery enhancement by modeling marine reserve‐fishery linkages. The consequences of reserve establishment on the long‐run equilibrium fish biomass and fishery catch levels are evaluated. In contrast to earlier models this study highlights the roles of both adult (and juvenile) fish migration and larval dispersal between the reserve and fishing grounds by employing a spawner‐recruit model. Uniform larval dispersal, uniform larval retention and complete larval retention combined with zero, moderate and high fish migration scenarios are analyzed in turn. The numerical simulations are based on Mombasa Marine National Park, Kenya, a fully protected coral reef marine reserve comprising approximately 30% of former fishing grounds. Simulation results suggest that the establishment of a fully protected marine reserve will always lead to an increase in total fish biomass. If the fishery is moderately to heavily exploited, total fishery catch will be greater with the reserve in all scenarios of fish and larval movement. If the fishery faces low levels of exploitation, catches can be optimized without a reserve but with controlled fishing effort. With high fish migration from the reserve, catches are optimized with the reserve. The optimal area of the marine reserve depends on the exploitation rate in the neighboring fishing grounds. For example, if exploitation is maintained at 40%, the ‘optimal’ reserve size would be 10%. If the rate increases to 50%, then the reserve needs to be 30% of the management area in order to maximize catches. However, even in lower exploitation fisheries (below 40%), a small reserve (up to 20%) provides significantly higher gains in fish biomass than losses in catch. Marine reserves are a valuable fisheries management tool. To achieve maximum fishery benefits they should be complemented by fishing effort controls.     

On isomorphic factorizations of circulant graphs

We investigate the conjecture that every circulant graph X admits a k‐isofactorization for every k dividing |E(X)|. We obtain partial results with an emphasis on small values of k. © 2006 Wiley Periodicals, Inc. J Combin Designs 14: 406–414, 2006     

Projective geometry and special relativity

Some concepts of real and complex projective geometry are applied to the fundamental physical notions that relate to Minkowski space and the Lorentz group. In particular, it is shown that the transition from an infinite speed of propagation for light waves to a finite one entails the replacement of a hyperplane at infinity with a light cone and the replacement of an affine hyperplane – or rest space – with a proper time hyperboloid. The transition from the metric theory of electromagnetism to the pre‐metric theory is discussed in the context of complex projective geometry, and ultimately, it is proposed that the geometrical issues are more general than electromagnetism, namely, they pertain to the transition from point mechanics to wave mechanics.     

烷基硫酸盐表面张力的量子化学研究

用AMl量子化学计算法优化了十三烷基硫酸根阴离子和——CH3在不同取代位的十二烷基硫酸根阴离子的几何构型，得到最优构型时最高占据分子轨道能级EHOMO、最低空轨道能级ELUMO、电子能量Eele和偶极矩μ等数据．将这些电子结构数据分别与表面张力相拟合，得到很好的相关性。文中讨论了——CH3在不同位置取代对表面张力的影响。     

Numerical solution of the three‐dimensional parabolic equation with an integral condition

Developement of numerical methods for obtaining approximate solutions to the three dimensional diffusion equation with an integral condition will be carried out. The numerical techniques discussed are based on the fully explicit (1,7) finite difference technique and the fully implicit (7,1) finite difference method and the (7,7) Crank‐Nicolson type finite difference formula. The new developed methods are tested on a problem. Truncation error analysis and numerical examples are used to illustrate the accuracy of the new algorithms. The results of numerical testing show that the numerical methods based on the finite difference techniques discussed in the present article produce good results. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 193–202, 2002; DOI 10.1002/num.1040