A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

Linear Independence of q-Analogues of Certain Classical Constants

Let K be ? or an imaginary quadratic number field, and q ∈ K an integer with ¦q¦ > 1. We give a quantitative version of Σ_n≥1 a_n/(qⁿ ? 1) ? K for non-zero periodic sequences (a_n) in K of period length ≤ 2. As a corollary, we get a quantitative version of the linear independence over K of 1, the q-harmonic series, and a q-analogue of log 2. A similar result on 1, the q-harmonic series, and a q-analogue of ζ(2) is also proved. Mathematics Subject Classification (2000): 11J72, 11J82     

Structuring Multi-attribute Value Hierarchies

The first stage in a multi-attribute value analysis is the development of a hierarchical structure of the attributes of the problem. This paper reports the process of developing such a structure for the problem of choosing a suitable mode of transport for radioactive waste. The initial hierarchy of attributes went through several stages of development as new insights emerged about the nature of the problem. Some of the reasons behind this restructuring are discussed, and several important questions about the structuring process are formulated.     

Magnetic-Zenith Effect

We develop a theory of the magnetic-zenith effect (MZE) observed upon the ionosphere modification by powerful radio waves. The dependences of MZE on main parameters, such as the magnetic-field inclination angle, pump-wave frequency and power, and angular width of HF beam are obtained. The optimal elevation angle of pump-wave beam is predicted. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 48, No. 9, pp. 772–787, September 2005.     

Characterization of nanocrystals in laser condensates deposited through vanadium evaporation in an oxygen atmosphere

The influence of the substrate temperature T _sub (20–360°C) and the oxygen pressure P(O₂) (5 × 10⁻³−0.13 Pa) in an evaporation chamber on the structure and phase composition of films prepared through laser sputtering of a vanadium target is investigated by electron diffraction and in situ transmission electron microscopy (with the use of the bend extinction contour technique for determining the bending of the crystal lattice). It is demonstrated that the oxygen content in the films increases with an increase in the oxygen pressure P(O₂) at a fixed substrate temperature T _sub and decreases with an increase in the substrate temperature T _sub at a fixed oxygen pressure P(O₂). The conditions responsible for the formation and composition of the crystalline (VO_0.9) and amorphous (V₂O₃) phases in the films are determined. It is established that the phase composition of the film depends on the angle of condensation of the vapor-plasma flow. The crystallization of the V₂O₃ amorphous phase is accompanied by an increase in the density by 9.2%. It is revealed that the V₂O₃ spherulites growing in the amorphous film have a bent crystal lattice. The bending of the crystal lattice can be as large as ∼42 deg/μm.

     

Modified Coumarins. 9. Synthesis of Amino-Acid Derivatives of 3-(2,3,5-Trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic Acid

Furocoumarins modified by amino acids were prepared by condensation of the N-hydroxysuccinimide ester of 3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid with amino acids.