Repeated distances in space

Fori = 1,...,n letC(x_i, r_i) be a circle in the plane with centrex _i and radiusr _i. A repeated distance graph is a directed graph whose vertices are the centres and where (x _i, x_j) is a directed edge wheneverx _j lies on the circle with centrex _i. Special cases are the nearest neighbour graph, whenr _i is the minimum distance betweenx _i and any other centre, and the furthest neighbour graph which is similar except that maximum replaces minimum. Repeated distance graphs generalize to any dimension with spheres or hyperspheres replacing circles. Bounds are given on the number of edges in repeated distance graphs ind dimensions, with particularly tight bounds for the furthest neighbour graph in three dimensions. The proofs use extremal graph theory.Research supported by the Natural Science and Engineering Research Council grant number A3013 and the F.C.A.R. grant number EQ1678.     

Selective Homogeneous Palladium(0)-Catalyzed Hydrogenation of Alkynes to (Z)-Alkenes

Zero-valent palladium precatalysts containing rigid bidentate bis(arylimino)acenaphthene ligands (shown schematically) facilitate the highly stereoselective homogeneous catalytic hydrogenation of alkynes to (Z)-alkenes. Internal, terminal, aryl-substituted, and cyclic alkynes are suitable substrates, as are some enynes, which are chemoselectively hydrogenated to dienes. E=CO(2)Me; R(1), R(2)=4-OCH(3), 4-CH(3), 2,6-(CH(3))(2).     

<Emphasis FontCategory="SansSerif">mplrs</Emphasis>: A scalable parallel vertex/facet enumeration code

We describe a new parallel implementation, mplrs, of the vertex enumeration code lrs that uses the MPI parallel environment and can be run on a network of computers. The implementation makes use of a C wrapper that essentially uses the existing lrs code with only minor modifications. mplrs was derived from the earlier parallel implementation plrs, written by G. Roumanis in C\({++}\) which runs on a shared memory machine. By improving load balancing we are able to greatly improve performance for medium to large scale parallelization of lrs. We report computational results comparing parallel and sequential codes for vertex/facet enumeration problems for convex polyhedra. The problems chosen span the range from simple to highly degenerate polytopes. For most problems tested, the results clearly show the advantage of using the parallel implementation mplrs of the reverse search based code lrs, even when as few as 8 cores are available. For some problems almost linear speedup was observed up to 1200 cores, the largest number of cores tested. The software that was reviewed as part of this submission is included in lrslib-062.tar.gz which has MD5 hash be5da7b3b90cc2be628dcade90c5d1b9.     

A critical investigation of the effects of the radio frequency potential on the trapping of externally injected ions in ion trap mass spectrometry

The sensitivity of all ion trap mass spectrometry (ITMS) methods is dependent on the trapping efficiency of the instrument. For ITMS instruments utilizing external ion sources, such as laser desorption, trapping efficiency is known to depend on the phase and amplitude of the radio frequency (RF) potential applied to the ring electrode at the time of ion introduction. It is remarkable that, in a considerable body of literature, no consensus exists regarding the effects of these parameters on the efficacy of trapping externally generated ions. In this paper, a summary of the literature is presented in order to highlight significant discrepancies. New laser desorption ion trap mass spectrometry (LD-ITMS) data are also presented, from which conclusions are drawn in our effort to clarify some of the confusion. Copyright 1999 John Wiley & Sons, Ltd.     

Photoelastic determination of stresses in multiple-pin connectors

The design, fabrication, and testing of photoelastic models of double-lap, multiple-pin connectors are discussed. Interest is in the stresses in the inner laps. These stresses are determined by constructing models with photoelastic inner laps and transparent-acrylic outer laps. The connectors have two pins, in tandem, parallel to the load direction. A photoelastic-isotropic point is shown to permit the evaluation of load sharing between the two pins. A numerical scheme, utilizing the isochromatic- and isoclinic-photoelastic data and a finite-difference representation of the planestress equilibrium equations, is used to compute the stresses around the two pins. Representative stress distributions and stress-concentration factors are shown.     

On the fractional chromatic index of a graph and its complement

Jensen and Toft conjectured that for a graph with an even number of vertices, either the minimum number of colours in a proper edge colouring is equal to the maximum vertex degree, or this is true in its complement. We prove a fractional version of this conjecture.     

Balancing signed graphs

A signed graph based on F is an ordinary graph F with each edge marked as positive or negative. Such a graph is called balanced if each of its cycles includes an even number of negative edges. Psychologists are sometimes interested in the smallest number d=d(G) such that a signed graph G may be converted into a balanced graph by changing the signs of d edges. We investigate the number D(F) defined as the largest d(G) such that G is a signed graph based on F. We prove that $\text{1}\text{2}\text{m?}\text{nm}\text{≤D(F)≤}\text{1}\text{2}\text{m}$ for every graph F with n vertices and m edges. If F is the complete bipartite graph with t vertices in each part, then $\text{D(F)≤}\text{1}\text{2}\text{t}{}^2\text{?ct}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ for some positive constant c.     

Families of polytopal digraphs that do not satisfy the shelling property

A polytopal digraph $G(P)$ is an orientation of the skeleton of a convex polytope P. The possible non-degenerate pivot operations of the simplex method in solving a linear program over P can be represented as a special polytopal digraph known as an LP digraph. Presently there is no general characterization of which polytopal digraphs are LP digraphs, although four necessary properties are known: acyclicity, unique sink orientation (USO), the Holt–Klee property and the shelling property. The shelling property was introduced by Avis and Moriyama (2009), where two examples are given in $d=4$ dimensions of polytopal digraphs satisfying the first three properties but not the shelling property. The smaller of these examples has $n=7$ vertices. Avis, Miyata and Moriyama (2009) constructed for each $d?4$ and $n?d+2$, a d-polytope P with n vertices which has a polytopal digraph which is an acyclic USO that satisfies the Holt–Klee property, but does not satisfy the shelling property. The construction was based on a minimal such example, which has $d=4$ and $n=6$. In this paper we explore the shelling condition further. First we give an apparently stronger definition of the shelling property, which we then prove is equivalent to the original definition. Using this stronger condition we are able to give a more general construction of such families. In particular, we show that given any 4-dimensional polytope P with $n_0$ vertices whose unique sink is simple, we can extend P for any $d?4$ and $n?n_0+d?4$ to a d-polytope with these properties that has n vertices. Finally we investigate the strength of the shelling condition for d-crosspolytopes, for which Develin (2004) has given a complete characterization of LP orientations.     

Low frequency sound propagation in activated carbon

Activated carbon can adsorb and desorb gas molecules onto and off its surface. Research has examined whether this sorption affects low frequency sound waves, with pressures typical of audible sound, interacting with granular activated carbon. Impedance tube measurements were undertaken examining the resonant frequencies of Helmholtz resonators with different backing materials. It was found that the addition of activated carbon increased the compliance of the backing volume. The effect was observed up to the highest frequency measured (500 Hz), but was most significant at lower frequencies (at higher frequencies another phenomenon can explain the behavior). An apparatus was constructed to measure the effective porosity of the activated carbon as well as the number of moles adsorbed at sound pressures between 104 and 118 dB and low frequencies between 20 and 55 Hz. Whilst the results were consistent with adsorption affecting sound propagation, other phenomena cannot be ruled out. Measurements of sorption isotherms showed that additional energy losses can be caused by water vapor condensing onto and then evaporating from the surface of the material. However, the excess absorption measured for low frequency sound waves is primarily caused by decreases in surface reactance rather than changes in surface resistance.     

Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions

In an earlier article⁸ the need was demonstrated for atomic physicochemical properties for three dimensional structure directed quantitative structure-activity relationships, and it was shown how atomic parameters can be developed for successfully evaluating the molecular octanol-water partition coefficient, which is a measure of hydrophobicity. In this work we report more refined atomic values of octanol-water partition coefficients derived from nearly twice the number of compounds. Carbon, hydrogen, oxygen, nitrogen, sulfur and halogens are divided into 110 atom types of which 94 atomic values are evaluated from 830 molecules by least squares. These values gave a standard deviation of 0.470 and a correlation coefficient of 0.931. These parameters predicted the octanol-water partition coefficient of 125 compounds with a standard deviation of 0.520 and a correlation coefficient of 0.870. There is only a correlation coefficient of 0.432 between the atomic octanol-water partition coefficients and the atomic contributions to molar refractivity over the 93 atom types used for both the properties. This suggests that both parameters can be used simultaneously to model intermolecular interactions. We evaluated the CNDO/2 gross atomic charge distribution over several molecules to check the validity of our classification. We found that the charge density on the heteroatoms in conjugated systems is strongly affected by the presence of similar atoms in the conjugation which suggests it should be incorporated as a separate parameter in evaluating the partition coefficient.