Reorientational relaxation and rotational–translational coupling in water clusters in a d.c. external electric field

Molecular dynamics simulations have been carried out for small water clusters (N=16, 32, 64) in a d.c. electric field at T=200 K. It was shown that for relatively weak fields, there was a significant decrease of reorientational and structural relaxation times for all cluster sizes examined. Regarding the molecular reorientational motions, in the strong field regime, a decoupling of tumbling and spinning librations was observed. Reorientational relaxation times of the dipole and vector joining the two hydrogen atoms were found to follow different relaxation laws, with the former decreasing and the latter increasing with electric field increase. These trends were qualitatively explained by invoking the Debye model with field-dependent friction for dipole librations and the symmetric double-well for spinning rotations on a plane perpendicular to the field axis. Finally, the interdependence of the reorientation on the translational modes of the cluster was indicated, with the translationally slow molecules being rotationally slow as well and vice versa.     

A generic view of Dantzig-Wolfe decomposition in mixed integer programming

The Dantzig-Wolfe reformulation principle is presented based on the concept of generating sets. The use of generating sets allows for an easy extension to mixed integer programming. Moreover, it provides a unifying framework for viewing various column generation practices, such as relaxing or tightening the column generation subproblem and introducing stabilization techniques.     

A Constraint Programming Approach to Extract the Maximum Number of Non-Overlapping Test Forms

This paper introduces a novel approach for extracting the maximum number of non-overlapping test forms from a large collection of overlapping test sections assembled from a given item bank. The approach involves solving maximum set packing problems (MSPs). A branch-and-bound MSP algorithm is developed along with techniques adapted from constraint programming to estimate lower and upper bounds on the optimal MSP solution. The algorithm is general and can be applied in other applications including combinatorial auctions. The results of computer simulations and experiments with an operational item bank are presented. An erratum to this article is available at .     

延迟和相关效应对Ne原子2p53s1,3P10-2p6 1S0跃迁的影响

利用多组态Dirac-Fock(MCDF)方法,系统地研究了延迟和相关效应对中性Ne原子2p53s1,3P01-2p61S0电偶极共振和复合跃迁的能量以及跃迁几率(寿命)的影响,给出了相应的跃迁能和辐射寿命,并与最新的实验观测和其他理论计算结果进行了比较.     

Dirac constraint analysis and symplectic structure of anti-self-dual Yang-Mills equations

We present the explicit form of the symplectic structure of anti-self-dual Yang-Mills (ASDYM) equations in Yang’s J- and K-gauges in order to establish the bi-Hamiltonian structure of this completely integrable system. Dirac’s theory of constraints is applied to the degenerate Lagrangians that yield the ASDYM equations. The constraints are second class as in the case of all completely integrable systems which stands in sharp contrast to the situation in full Yang-Mills theory. We construct the Dirac brackets and the symplectic 2-forms for both J- and K-gauges. The covariant symplectic structure of ASDYM equations is obtained using the Witten-Zuckerman formalism. We show that the appropriate component of the Witten-Zuckerman closed and conserved 2-form vector density reduces to the symplectic 2-form obtained from Dirac’s theory. Finally, we present the Bäcklund transformation between the J- and K-gauges in order to apply Magri’s theorem to the respective two Hamiltonian structures.     

CuPc molecules adsorbed on Au(1 1 0)-(1 × 2): growth morphology and evolution of valence band states

We present the growth morphology, the long-range ordering, and the evolution of the valence band electronic states of ultrathin films of copper phthalocyanine (CuPc) deposited on the Au(1 1 0)-(1 × 2) reconstructed surface, as a function of the organic molecule coverage. The low energy electron diffraction patterns present a (5 × 3) reconstruction from the early adsorption stages. High-resolution UV photoelectron spectroscopy data show the disappearance of the Au surface states related to the (1 × 2) reconstruction, and the presence of new electronic features related to the molecule-substrate interaction and to the CuPc molecular states. The CuPc highest occupied molecular orbital gradually emerges in the valence band, while the interface electronic states are quenched, upon increasing the coverage.     

Optimal Control of Magnetohydrodynamic Equations with State Constraint

This work is concerned with the maximum principle for optimal control problem governed by magnetohydrodynamic equations, which describe the motion of a viscous incompressible conducting fluid in a magnetic field and consist of a subtle coupling of the Navier-Stokes equation of viscous incompressible fluid flow and the Maxwell equation of electromagnetic field. An integral type state constraint is considered.     

Heuristic Algorithms and Scatter Search for the Cardinality Constrained P||Cmax Problem

We consider the generalization of the classical P||C_max problem (assign n jobs to m identical parallel processors by minimizing the makespan) arising when the number of jobs that can be assigned to each processor cannot exceed a given integer k. The problem is strongly NP-hard for any fixed k > 2. We briefly survey lower and upper bounds from the literature. We introduce greedy heuristics, local search and a scatter search approach. The effectiveness of these approaches is evaluated through extensive computational comparison with a depth-first branch-and-bound algorithm that includes new lower bounds and dominance criteria.     

Relaxation-Induced Suppression of Vortex Disturbances in a Molecular Gas

The influence of thermal excitation on a finite-amplitude vortex disturbance in a shear flow of a molecular gas is studied in a model problem. The evolution of such vortex structures is typical of both the nonlinear stage of the laminar–turbulent transition and for developed turbulence. Since the excitation level was assumed to be comparatively low, full Navier–Stokes equations for a compressible heat-conducting gas were used in calculations; nonequilibrium was taken into account by the coefficient of bulk viscosity. As the bulk viscosity increases in the range of realistic values, the disturbance-energy damping rate in a weakly compressible flow increases approximately by 10%. The increase in the Mach number enhances the effect of disturbance suppression.