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1.
ABSTRACTQM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S4 state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)4–O(5) bond and the π*-LUMO of the Mn(V)1=O(6) bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn4O6 cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)1=O(6) bond to the σ*-LUMO of the Mn(IV)4–O(5) bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)4–O(5)]-? part is relaxed to the ?Mn(III)4?…?O(5)- structure and the cation radical [O(6)=Mn(V)1]+ ? part is relaxed to the +O(6)–Mn(IV)1? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)4->Mn(III)4 and Mn(V)1->Mn(IV)1. On the other hand, the O(5)- and O(6)+ sites generated undergo the O–O bond formation in the CaMn4O6 cluster. The Ca(II) ion in the cubane- skeleton of the CaMn4O6 cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)1=O(6) and σ*-LUMO of Mn(IV)4–O(5), indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism. 相似文献
2.
The paper presents a wave basin experiment of a direct-driven point-absorber wave energy converter moving in six degrees of freedom. The goal of the work is to study the dynamics and energy absorption of the wave energy converter, and to verify under which conditions numerical models restricted to heave can capture the behaviour of a point-absorber moving in six degrees of freedom. Several regular and irregular long-crested waves and different damping values of the power take-off system have been tested. We collected data in terms of power output, device motion in six degrees of freedom and wave elevation at different points of the wave basin. A single-body numerical model in the frequency domain and a two-body model in the time domain are used in the study. Motion instabilities due to parametric resonance observed during the experiments are discussed and analysis of the buoy motion in terms of the Mathieu instability is also presented. Our results show that the simplified models can reproduce the body dynamics of the studied converter as long as the transverse non-linear instabilities are not excited, which typically is the case in irregular waves. The performance of the more complex time domain model is able to reproduce both the buoy and PTO dynamics, while the simpler frequency domain model can only reproduce the PTO dynamics for specific cases. Finally, we show that the two-body dynamics of the studied wave energy converter affects the power absorption significantly, and that common assumptions in the numerical models, such as stiff mooring line or that the float moves only in heave, may lead to incorrect predictions for certain sea states. 相似文献
3.
ON A PAIR OF NON-ISOMETRIC ISOSPECTRAL DOMAINS WITH FRACTAL BOUNDARIES AND THE WEYL-BERRY CONJECTURE
ONAPAIROFNONISOMETRICISOSPECTRALDOMAINSWITHFRACTALBOUNDARIESANDTHEWEYLBERRYCONJECTURESLEEMAN,B.D.CHENHUAManuscriptrec... 相似文献
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This paper gives some global and uniform convergence estimates for a class of subspace correction (based on space decomposition) iterative methods applied to some unconstrained convex optimization problems. Some multigrid and domain decomposition methods are also discussed as special examples for solving some nonlinear elliptic boundary value problems.
6.
YBa2Cu3O7-x (YBCO) bulk is one of the most important high temperature superconducting materials for magnetic levitation applications, because it has a high magnetic irreversibility field Hirr at liquid nitrogen temperature, and can grow into large grains. The levitation force of YBCO bulk is proportional to the critical current density (Jc) and grain radius (r)[1], so higher Jc and r are appreciated for YBCO bulks to achieve higher levitation force. Now single-domain YBCO bulks up to s… 相似文献
7.
Keye Martin 《Applied Categorical Structures》2003,11(1):27-40
We introduce the triangle inequality for measurement. This is a property that when satisfied by a measurement enables one to construct a metric on the set of elements with measure zero that yields the relative Scott topology. The naturality of this construction permits a categorical solution to the model problem in domain theory for locally compact metric spaces. The first time such a solution has been achieved. 相似文献
8.
Substructuring preconditioners for saddle-point problems arising from Maxwell's equations in three dimensions 总被引:1,自引:0,他引:1
This paper is concerned with the saddle-point problems arising from edge element discretizations of Maxwell's equations in a general three dimensional nonconvex polyhedral domain. A new augmented technique is first introduced to transform the problems into equivalent augmented saddle-point systems so that they can be solved by some existing preconditioned iterative methods. Then some substructuring preconditioners are proposed, with very simple coarse solvers, for the augmented saddle-point systems. With the preconditioners, the condition numbers of the preconditioned systems are nearly optimal; namely, they grow only as the logarithm of the ratio between the subdomain diameter and the finite element mesh size.
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光突发交换的交换控制策略和光缓存配置 总被引:4,自引:2,他引:2
光突发交换是面向下一代互联网的光交换模式.讨论了异步光突发交换系统的交换控制策略以及相应光缓存的优化配置策略.除了传统预约模式的交换策略,还研究了非预约和改进型预约模式,它们的性能评估由计算机仿真给出.结果表明:在条件相当情况下,改进型预约模式具有最低的丢包率.同时光缓存的配置对上述几类交换控制策略的性能都有很大影响,仿真结果指出:光缓存的粒度对系统性能具有重要影响,所讨论的几类交换模式都存在最佳时延粒度,研究结果对光交换矩阵的设计有指导意义. 相似文献