Finding stabbing lines in 3-space

A line intersecting all polyhedra in a setℬ is called a “stabber” for the setℬ. This paper addresses some combinatorial and algorithmic questions about the setℒ(ℬ) of all lines stabbingℬ. We prove that the combinatorial complexity ofℒ(ℬ) has an upper bound, wheren is the total number of facets inℬ, andc is a suitable constant. This bound is almost tight. Within the same time bound it is possible to determine if a stabbing line exists and to find one. The research of M. Pellegrini was partially supported by Eni and Enidata within the AXL project, and by NSF Grant CCR-8901484. A preliminary version appeared in theProceedings of the Second ACM-SIAM Symposium on Discrete Algorithms, pp. 24–31.     

The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS

The parallel density functional program PARA GAUSS has been extended by a tool for computing solvent effects based on the conductor‐like screening model (COSMO). The molecular cavity in the solvent is constructed as a set of overlapping spheres according to the GEPOL algorithm. The cavity tessellation scheme and the resulting set of point charges on the cavity surface comply with the point group symmetry of the solute. Symmetry is exploited to reduce the computational effort of the solvent model. To allow an automatic geometry optimization including solvent effects, care has been taken to avoid discontinuities due to the discretization (weights of tesserae, number of spheres created by GEPOL). In this context, an alternative definition for the grid points representing the tesserae is introduced. In addition to the COSMO model, short‐range solvent effects are taken into account via a force field. We apply the solvent module to all‐electron scalar‐relativistic density functional calculations on uranyl, UO₂²⁺, and its aquo complexes in aqueous solution. Solvent effects on the geometry are very small. Based on the model [UO₂(H₂O)₅]²⁺, the solvation energy of uranyl is estimated to be about ?400 kcal/mol, in agreement with the range of experimental data. The major part of the solvation energy, about ?250 kcal/mol, is due to a donor–acceptor interaction associated with a coordination shell of five water ligands. One can interpret this large solvation energy also as a compounded effect of an effective reduction of the uranyl moiety plus a solvent polarization. The energetic effect of the structure relaxation in the solution is only about 8 kcal/mol. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001     

The Quantum Double Model with Boundary: Condensations and Symmetries

Associated to every finite group, Kitaev has defined the quantum double model for every orientable surface without boundary. In this paper, we define boundaries for this model and characterize condensations; that is, we find all quasi-particle excitations (anyons) which disappear when they move to the boundary. We then consider two phases of the quantum double model corresponding to two groups with a domain wall between them, and study the tunneling of anyons from one phase to the other. Using this framework we discuss the necessary and sufficient conditions when two different groups give the same anyon types. As an application we show that in the quantum double model for S ₃ (the permutation group over three letters) there is a chargeon and a fluxion which are not distinguishable. This group is indeed a special case of groups of the form of the semidirect product of the additive and multiplicative groups of a finite field, for all of which we prove a similar symmetry.     

Search for direct photons from S-Au collisions at 200 GeV/nucleon

The CERES experiment has measured inclusive photon production in S-Au collisions of 200 GeV/nucleon at the CERN SPS. No evidence for direct emission of photons was found. For the kinematic region 2.1<y<2.65 and 0.4 GeV/c<p??<2.0 GeV/c the yield andp??-dependence of the observed photons are well reproduced by hadron decays. Furthermore, their production rate is found to be proportional to the charged particle density. The systematic errors comparing the measured and expected photon yield result in an upper limit of 14% for the emission of direct photons in central S-Au collisions. For a photon source with a yield depending quadratically on the charged particle density the limit can be reduced to 7%.     

Regressions and monotone chains: A ramsey-type extremal problem for partial orders

Aregression is a functiong from a partially ordered set to itself such thatg(x)≦x for allz. Amonotone k-chain is a chain ofk elementsx ₁<x ₂ <...<x _k such thatg(x ₁)≦g(x ₂)≦...≦g(x _k ). If a partial order has sufficiently many elements compared to the size of its largest antichain, every regression on it will have a monotone (k + 1)-chain. Fixingw, letf(w, k) be the smallest number such that every regression on every partial order with size leastf(w, k) but no antichain larger thanw has a monotone (k + 1)-chain. We show thatf(w, k)=(w+1) ^k . Dedicated to Paul Erdős on his seventieth birthday Research supported in part by the National Science Foundation under ISP-80-11451.     

Small silver clusters at paramagnetic defects of silica surfaces: A density functional embedded-cluster study

We studied the interaction of small Ag_n clusters (n = 1–4) with paramagnetic defect centers of a dehydroxylated silica surface using an all-electron scalar relativistic density functional method. The surface and adsorption complexes on it were modeled with an accurate quantum mechanics/molecular mechanics (QM/MM) scheme of embedding QM clusters in an elastic polarizable environment, described at the molecular mechanics level (MM). We analyzed two types of frequent point defects as sites for trapping and growing of Ag clusters: a silicon atom with a dangling bond (E′ center), ≡ Si?, and a non-bridging oxygen center (NBO), ≡ Si–O?. The Ag clusters interact with these paramagnetic centers forming strong covalent metal-defect bonds. The high adsorption energy allows one to consider the NBO and E′ sites as traps of single Ag atoms and as centers of cluster growth. We also explored the effect of adsorption on observable electronic properties of the silver clusters and of the defects of the silica surface.     

Reactions along the astrophysical s-process path and prospects for neutron radiotherapy with the Liquid-Lithium Target (LiLiT) at the Soreq Applied Research Accelerator Facility (SARAF)

The European Physical Journal A - An empirical formula is proposed for the two-proton decay half-lives. This study is an extension of the empirical formula reported recently by us for calculating...