Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs ——Primary theoretical studies on HEDM formulation design

Five polymer bonded explosives (PBXs) with the base explosive ε-CL-20 (hexanitrohexaazaisowurtzi- tane), the most important high energy density compound (HEDC), and five polymer binders (Estane 5703, GAP, HTPB, PEG, and F2314) were constructed. Molecular dynamics (MD) method was employed to investigate their binding energies (Ebind), compatibility, safety, mechanical properties, and energetic properties. The information and rules were reported for choosing better binders and guiding formula- tion design of high energy density material (HEDM). According to the calculated binding energies, the ordering of compatibility and stability of the five PBXs was predicted as ε-CL-20/PEG > ε-CL-20/ Estane5703 ≈ε-CL-20/GAP > ε-CL-20/HTPB > ε-CL-20/F2314. By pair correlation function g(r) analyses, hydrogen bonds and vdw are found to be the main interactions between the two components. The elasticity and isotropy of PBXs based ε-CL-20 can be obviously improved more than pure ε-CL-20 crystal. It is not by changing the molecular structures of ε-CL-20 for each binder to affect the sensitivity. The safety and energetic properties of these PBXs are mainly influenced by the thermal capability (C°p) and density (ρ) of binders, respectively.     

Positive solutions and eigenvalue regions of two-delay singular systems with a twin parameter

The paper is concerned with a two-delay singular differential system with a twin parameter. Applying fixed-point index theory, we show the relationship between the asymptotic behaviors of nonlinearities (at zero and infinity) and the open regions (eigenvalue regions) of parameters, which are correlated with delays, such that the system has zero, one and two positive solution(s).     

Almost sure estimates for the concentration neighborhood of Sinai’s walk

We consider Sinai’s random walk in random environment. We prove that infinitely often (i.o.) the size of the concentration neighborhood of this random walk is bounded almost surely. We also get that i.o. the maximal distance between two favorite sites is bounded almost surely.     

Bias of the structural quasi-score estimator of a measurement error model under misspecification of the regressor distribution

In a structural measurement error model the structural quasi-score (SQS) estimator is based on the distribution of the latent regressor variable. If this distribution is misspecified, the SQS estimator is (asymptotically) biased. Two types of misspecification are considered. Both assume that the statistician erroneously adopts a normal distribution as his model for the regressor distribution. In the first type of misspecification, the true model consists of a mixture of normal distributions which cluster around a single normal distribution, in the second type, the true distribution is a normal distribution admixed with a second normal distribution of low weight. In both cases of misspecification, the bias, of course, tends to zero when the size of misspecification tends to zero. However, in the first case the bias goes to zero in a flat way so that small deviations from the true model lead to a negligible bias, whereas in the second case the bias is noticeable even for small deviations from the true model.     

On the genericity of chaos

Let M be a compact manifold with dimM?2. We prove that some iteration of the generic homeomorphism on M is semiconjugated to the shift map and has infinite topological entropy (Theorem 1.1).     

Prospective and retrospective analyses under logistic regression models

In logistic case-control studies, Prentice and Pyke (Biometrika 66 (1979) 403-411) showed that valid point estimators of the odds-ratio parameters and their standard errors may be obtained by fitting the prospective logistic regression model to case-control data. Wang and Carroll (Biometrika 80 (1993) 237-241; J. Statist. Plann. Inference 43 (1995) 331-340) generalized Prentice and Pyke's (Biometrika 66 (1979) 403-411) results to robust logistic case-control studies. In this paper, we extend the results of Prentice and Pyke (Biometrika 66 (1979) 403-411) and Wang and Carroll (Biometrika 80 (1993) 237-241; J. Statist. Plann. Inference 43 (1995) 331-340) to a class of statistics and a class of unbiased estimating equations. We present some results on simulation and on the analysis of two real datasets.     

Tropical Weyl Group Action via Point Configurations and τ-Functions of the q-Painlevé Equations

Starting from certain point sets in the projective plane, we construct a tropical (or subtraction-free birational) representation of Weyl groups over the field of τ-functions. In particular, our construction includes E ₈ ⁽¹⁾ , E ₇ ⁽¹⁾ , E ₆ ⁽¹⁾ and D ₅ ⁽¹⁾ as affine cases; each of them gives rise to the q-difference Painlevé equation.     

Algorithms for finding connected separators between antipodal points

A set (or a collection of sets) contained in the Euclidean space Rm is symmetric if it is invariant under the antipodal map. Given a symmetric unicoherent polyhedron X (like an n-dimensional cube or a sphere) and an odd real function f defined on vertices of a certain symmetric triangulation of X, we algorithmically construct a connected symmetric separator of X by choosing a subcollection of the triangulation. Each element of the subcollection contains the vertices v and u such that f(v)f(u)?0.     

A Note on Log-Convexity of q-Catalan Numbers

The q-Catalan numbers studied by Carlitz and Riordan are polynomials in q with nonnegative coefficients. They evaluate, at q = 1, to the Catalan numbers: 1, 1, 2, 5, 14,…, a log-convex sequence. We use a combinatorial interpretation of these polynomials to prove a q-log-convexity result. The sequence of q-Catalan numbers is not q-log-convex in the narrow sense used by other authors, so our work suggests a more flexible definition of q-log convex be adopted. Received January 2, 2007