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 .     

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.     

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.     

On the Global Stability of Solutions of Moment Systems in Nonequilibrium Thermodynamics

In this paper, we study the linearization of the Cauchy problem and the mixed problem for the system of Grad--Hermite moments in nonequilibrium thermodynamics in the neighborhood of the equilibrium state. Stability conditions for solutions of the Cauchy problem are proved as a generalization of the classical Hermite--Biller theorem on stable polynomials. For the mixed problem, we prove an analog of the Vishik--Lyusternik theorem on small singular perturbations of general elliptic problems. The last observation allows us to introduce the Shapiro--Lopatinskii condition, which implies the well-posedness of the mixed problem.     

Second Order Nonlinear Evolution Inclusions Ⅰ： Existence and Relaxation Results

This is the first part of a work on second order nonlinear, nonmonotone evolution inclusions defined in the framework of an evolution triple of spaces and with a multivalued nonlinearity depending on both x（t） and x（t）. In this first part we prove existence and relaxation theorems. We consider the case of an usc, convex valued nonlinearity and we show that for this problem the solution set is nonempty and compact in C^1 （T, H）. Also we examine the Isc, nonconvex case and again we prove the existence of solutions. In addition we establish the existence of extremal solutions and by strengthening our hypotheses, we show that the extremal solutions are dense in C^1 （T, H） to the solutions of the original convex problem （strong relaxation）. An example of a nonlinear hyperbolic optimal control problem is also discussed.     

Comparison of XYZ Model Fitting Functions for 111Cd in In3La

The XYZ model describes the interaction between nuclear probes and an electric field gradient that fluctuates among three orthogonal directions. The model presents a means to calculate the perturbation function that represents spectra obtained using perturbed angular correlation spectroscopy. Three analytic approximations of the perturbation function have been developed previously, and they are evaluated in the present paper in the context of Cd jumping among In-lattice sites in In₃La.