Crystalline structure of polyamide 12 as revealed by solid‐state 13C NMR and synchrotron WAXS and SAXS

The crystalline structure of polyamide‐12 (PA12) was studied by solid‐state ¹³C nuclear magnetic resonance (NMR) as well as by synchrotron wide‐ and small‐angle X‐ray scattering (WAXS and SAXS). Isotropic and oriented PA12 showed different NMR spectra ascribed to γ‐ and γ′‐crystalline modifications, respectively. On the basis of the position of the first diffraction peak, the isotropic γ‐form and the oriented γ′‐form were shown to be with hexagonal crystalline lattice at room temperature. When heated, the two PA12 polymorphs demonstrated different behaviors. Above 140 °C, the isotropic γ‐PA12 partially transformed into α‐modification. No such transition was observed with the oriented γ′‐PA12 phase even after annealing at temperatures close to melting. A γ′–γ transition was observed here only after isotropization by melting point. Various structural parameters were extracted from the WAXS and SAXS patterns and analyzed as a function of temperature and orientation: the degree of crystallinity, the d‐spacings, the Bragg's long spacings, the average thicknesses of the crystalline (l_c) and amorphous (l_a) phases, and the linear crystallinity x_cl within the lamellar stacks. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 3720–3733, 2005     

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.     

Small zeros of quadratic forms with linear conditions

Given a quadratic form and M linear forms in N+1 variables with coefficients in a number field K, suppose that there exists a point in K^N+1 at which the quadratic form vanishes and all the linear forms do not. Then we show that there exists a point like this of relatively small height. This generalizes a result of D.W. Masser.     

A metric approach to asymptotic analysis

We introduce a notion of “firm” (or uniform) asymptotic cone to an unbounded subset of a normed space. We relate this notion to a concept of “firm” asymptotic function. We use these notions to study boundedness properties which can be applied to continuity questions for some operations on sets and functions. Such questions arise in stability analysis of Hamilton-Jacobi equations. We present some other applications such as an extension of a theorem of Dieudonné and existence results in optimization and fixed point theory.     

Proof of a conjecture on the supports of Wigner distributions

In this note we prove that the Wigner distribution of an f ∈ L₂(ℝ_n) cannot be supported by a set of finite measure in ℝ_2n unless f=0. We prove a corresponding statement for cross-ambiguity functions. As a strengthening of the conjecture we show that for an f ∈ L₂(ℝ_n) its Wigner distribution has a support of measure 0 or ∞ in any half-space of ℝ_2n.     

Standing waves, clustering, and phase waves in 1D simulations of kinetic relaxation oscillations in NO+NH3 on Pt(1 0 0) coupled by diffusion

The Lombardo–Imbihl–Fink (LFI) ODE model of the NO+NH₃ reaction on a Pt(1 0 0) surface shows stable relaxation oscillations with very sharp transitions for temperatures T between 404 and 433 K. Here we study numerically the effect of linear diffusive coupling of these oscillators in one spatial dimension. Depending on the parameters and initial conditions we find a rich variety of spatio-temporal patterns which we group into four main regimes: bulk oscillations (BOs), standing waves (SW), phase clusters (PC), and phase waves (PW). Two key ingredients for SW and PC are identified, namely the relaxation type of the ODE oscillations and a nonlocal (and nonglobal) coupling due to relatively fast diffusion of the kinetically slaved variables NH₃ and H. In particular, the latter replaces the global coupling through the gas phase used to obtain SW and PC in models of related surface reactions. The PW exist only under the assumption of (relatively) slow diffusion of NH₃ and H.     

On variable stepsize Runge-Kutta approximations of a Cauchy problem for the evolution equation

We consider a Cauchy problem for the sectorial evolution equation with generally variable operator in a Banach space. Variable stepsize discretizations of this problem by means of a strongly A(φ)-stable Runge-Kutta method are studied. The stability and error estimates of the discrete solutions are derived for wider families of nonuniform grids than quasiuniform ones (in particular, if the operator in question is constant or Lipschitz-continuous, for arbitrary grids).