Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of 4

The ab initio molecular dynamics (AIMD) [1] is combined with the heuristic, successive confinement method of surveying a potential energy surface (PES) [2], thereby offering a framework for the simulation study of kinetics and equilibrium properties of metallic clusters. This approach is applied to the study of Au₄, a cluster possessing a simple but specific PES, which consists of very shallow and deep basins and due to this presents a challenge to the conventional AIMD methods. Among other things, the probabilities of the transitions between isomers have been found, and on this basis, both the time-dependent and equilibrium populations of the isomers have been calculated for the conditions typical of the NeNePo experiments [3] in the femtosecond pump-probe spectroscopy.     

An Extension of the Coordinate Transformation Method for Open-Loop Nash Equilibria

In Leitmann (Ref. 1), a coordinate transformation method was introduced to obtain global solutions for free problems in the calculus of variations. This direct method was extended and broadened in Carlson (Ref. 2) and later in Leitmann (Ref. 3). The applicability of the original work of Leitmann (Ref. 1) was further developed in Dockner and Leitmann (Ref. 4) to include the class of open-loop dynamic games. In the present work, we improve the results of Ref. 4 in two directions. First, we enlarge the class of open-loop dynamic games to permit coupling among the dynamic equations via the states of the players; second, we incorporate the modifications given in Refs. 2 and 3. Our results greatly increase the applicability of this method. An example arising from the harvesting of a renewable resource is presented to illustrate the utility of our results.     

Water wave radiation by a sphere submerged in water with an ice-cover

Using the multipoles method, we formulate the problems of radiation (both heave and sway) of water waves by a submerged sphere in deep as well as in uniform finite depth water with an ice-cover, with the ice-cover being modelled as an elastic plate of very small thickness. In each case this leads to an infinite system of linear equations which are solved numerically by standard techniques. The added-mass and damping coefficients for a heaving and swaying sphere are obtained and depicted graphically against the wave number for various values of the radius of the submerged sphere and flexural rigidity of the ice-cover to show the effect of the presence of ice-cover on these quantities. When the flexural rigidity is taken to be zero, the numerical results for the added-mass and damping coefficient for water with a free surface are recovered.     

Numerical analysis of reversible A B C reaction-diffusion systems

We develop an effective numerical method of studying large-time properties of reversible reaction-diffusion systems of type A + B ↔ C with initially separated reactants. Using it we find that there are three types of asymptotic reaction zones. In particular we show that the reaction rate can be locally negative and concentrations of species A and B can be nonmonotonic functions of the space coordinate x, locally significantly exceeding their initial values. Received 6 June 2002 / Received in final form 20 January 2003 Published online 7 May 2003     

Permeability,permselectivity, and penetrant‐induced plasticization in fluorinated polyimides studied by positron lifetime measurements

The ortho‐positronium (o‐Ps) lifetime τ₃ and its intensity I₃ in various fluorinated polyimides were determined by the positron annihilation technique and were studied with the spin–lattice relaxation time T₁ and the propylene permeability, solubility, diffusivity, and permselectivity for propylene/propane in them. τ₃, I₃, and the distribution of τ₃ changed when the bulky moieties in the polyimides were changed. The polyimides, having both large τ₃ and I₃ values, exhibited a short T₁ and a high permeability with a low permselectivity. The propylene permeability and diffusivity were exponentially correlated with the product of I₃ and the average free‐volume hole size estimated from τ₃. In highly plasticized states induced by the sorption of propylene, the permeability increased with the propylene pressure in excellent agreement with the change in the free‐volume hole properties probed by o‐Ps. The large and broad distribution of the free‐volume holes and increased local chain mobility for the 2,2‐bis(3,4‐decarboxyphenyl) hexafluoropropane dianhydride‐based polyimides are thought to be important physical properties for promoting penetrant‐induced plasticization. These results suggest that o‐Ps is a powerful probe of not only the free‐volume holes but also the corresponding permeation mechanism and penetrant‐induced plasticization phenomenon. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 308–318, 2003     

The modified characteristic finite difference fractional steps method for the coupled system of fluid dynamics in porous media and its analysis

For the coupled system of multilayer fluid dynamics in porous media, the modified characteristic finite difference fractional steps method applicable to parallel arithmetic is put forward and two‐dimensional and three‐dimensional schemes are used to form a complete set. Some techniques, such as calculus of variations, energy method, piecewise biquadratic interpolation, multiplicative commutation rule of difference operators, decomposition of high order difference operators and prior estimates are adopted. Optimal order estimates in L² norm are derived to determine the error in the approximate solution. This method has already been applied to the numerical simulation of multilayer fluid dynamics in porous media. © 2003 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 19: 665–681, 2003.     

The dynamics of a two-component fluid in the presence of capillary forces

In the present paper we study the qualitative behavior ast→∞ of the solution of the Cauchy problem for a system of equations describing a dynamics of a two-component viscous fluid. The model under consideration takes into account the mutual diffusion of the fluid components as well as their capillary interaction. We describe the ω-limit set of trajectories of the dynamical system generated by the problem. It is proved that the stationary solution of the problem, is a homogeneous stationary distribution of one of the components, is asymptotically stable. Any other stationary solution is not asymptotically stable and is even unstable if there are no close stationary solutions corresponding to a smaller energy level. Translated fromMatematicheskie Zametki, Vol. 62, No. 2, pp. 293–305, August, 1997. Translated by A. M. Chebotarev     

An enantioselective Michael addition of malonate to nitroalkenes catalyzed by low loading demethylquinine salts in water

An enantioselective Michael addition of malonate to nitroalkenes is efficiently catalyzed by low loading demethylquinine salts in water; the yield range from 49% to 93% and the ee up to 90%.     

AN ENCOMPASSING APPROACH TO MODELING FISHERY DYNAMICS: MODELING DYNAMIC NONLINEAR SYSTEMS

Uncertainty about the nature and significance of nonlinearities and the manner in which dynamics affect future realizations makes model specification the most difficult aspect of modeling dynamic systems. By interpreting several popular fishery models as subcases of a nesting dynamic Taylor series approximation, we isolate the specification differences between these models in a way that accounts for commonalities. On the argument that the differences due to alternative nonlinear forms are likely to be small compared to more mundane considerations such as delay difference and general dynamic lag specification, we propose an alternative model that uses the terms from the first order approximation common to all models combined with a data-based determination of the appropriate lags using the methods of state space time series analysis. Finally, the success of the alternative models is judged in an application to Pacific halibut data.