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.     

Euler configurations and quasi-polynomial systems

Consider the problem of three point vortices (also called Helmholtz’ vortices) on a plane, with arbitrarily given vorticities. The interaction between vortices is proportional to 1/r, where r is the distance between two vortices. The problem has 2 equilateral and at most 3 collinear normalized relative equilibria. This 3 is the optimal upper bound. Our main result is that the above standard statements remain unchanged if we consider an interaction proportional to r ^b, for any b < 0. For 0 < b < 1, the optimal upper bound becomes 5. For positive vorticities and any b < 1, there are exactly 3 collinear normalized relative equilibria. The case b = −2 of this last statement is the well-known theorem due to Euler: in the Newtonian 3-body problem, for any choice of the 3 masses, there are 3 Euler configurations (also known as the 3 Euler points). These small upper bounds strengthen the belief of Kushnirenko and Khovanskii [18]: real varieties defined by simple systems should have a simple topology. We indicate some hard conjectures about the configurations of relative equilibrium and suggest they could be attacked within the quasi-polynomial framework.     

Some remarks concerning C-spaces

We comment on the definition of C-spaces in [D.F. Addis, J.H. Gresham, A class of infinite-dimensional spaces. Part I: Dimension theory and Alexandroff's Problem, Fund. Math. 101 (1978) 195-205] and [W.E. Haver, A covering property for metric spaces, in: Topology Conference at Virginia Polytechnic Institute 1973, in: Lecture Notes in Math., vol. 375, 1974, pp. 108-113]. Furthermore we introduce two types of ‘finite’ C-spaces one of which gives an internal characterization of all spaces having a metrizable compactification satisfying property C. We also introduce a transfinite dimension function for those finite C-spaces. Several questions arise that are related to Alexandrov's problem.     

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.     

Completeness and compactness for varieties over a local field

This paper shows that for a local field K, a subfield k ⊂ K and a variety X over k, X is complete if and only if for every finite field extension Kʹ | K, the set X(Kʹ) is compact in its strong topology. The author likes to thank Florian Pop, Jakob Stix, Stefan Wewers, Gunther Cornelissen and his own parents for their support. Received: 13 April 2006     

The Discounted Limit Theorems

The large deviation theorems, exponential inequalities and a non-uniform estimate of the Berry–Esséen theorem in a discounted version are proved.Dedicated to Professor Vytautas Statulevičius on the occasion of his 75th birthday.     

First-principles study on the origin of optical transitions to be associated with F colour centers for PbWO4 crystals

The electronic structures of PbWO₄ crystals containing F type color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F⁺ centers have donor energy level in forbidden band. Their optical transition energy are 1.84 eV, 2.21 eV, respectively, which corresponds to the 680 nm, 550 nm absorption bands. It predicts that the 680 nm, 550 nm absorption bands originate form the F and F⁺ centers in PbWO₄ crystals.     

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).     

Infima and complements in the lattice of quasi-uniformities

We show that the infimum of any family of proximally symmetric quasi-uniformities is proximally symmetric, while the supremum of two proximally symmetric quasi-uniformities need not be proximally symmetric. On the other hand, the supremum of any family of transitive quasi-uniformities is transitive, while there are transitive quasi-uniformities whose infimum with their conjugate quasi-uniformity is not transitive. Moreover we present two examples that show that neither the supremum topology nor the infimum topology of two transitive topologies need be transitive. Finally, we prove that several operations one can perform on and between quasi-uniformities preserve the property of having a complement.     

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.