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.     

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.     

Thermal decomposition of a generation 4.5 PAMAM dendrimer platinum drug conjugate

A nanoscale multivalent platinum drug based on a poly(amidoamine) [PAMAM] dendrimer (generation 4.5, carboxylate surface) has been synthesized and fully characterized using a variety of spectroscopic, chromatographic and thermal methods. Treatment of the dendrimer with an aqueous solution containing an excess diaquo(cis-1,2-diaminocyclohexane)platinum(II) produces a conjugate containing approximately forty (diaminocyclohexane)platinum(II) moieties at the surface of the dendrimer. This material undergoes smooth two-stage thermal decomposition to provide residual platinum oxide reflecting the platinum loading in the drug.     

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.     

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.     

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.