Energy of formation for and liquid binary alloys

We have investigated the free energy of formation for Ag_xIn_1-x and Ag_xSn_1-x liquid binary alloys at temperatures 1173 and 1250 K, respectively. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. The interionic interaction is described by a local pseudopotential. A liquid of hard spheres (HS) of two different effective diametres and charges is used to describe the reference system. The results of the calculations for energy of formation agree very well with the available experimental data. Our calculations also reveal that a simple perturbative approach along with appropriate effective pair potentials can produce nearly quantitative results for the concerned alloys.     

Vibrational EELS and DFT study of propionic acid and pyruvic acid on Ni(1 0 0): Effects of keto group substitution on room-temperature adsorption and thermal chemistry

The room-temperature adsorption and thermally induced processes of propionic acid and pyruvic acid on Ni(1 0 0) have been investigated by electron energy loss spectroscopy (EELS). Computational vibrational analysis of the optimized bidentate structures for acid-Ni model complexes (involving the organic acid and a Ni atom) has been performed by using the two-layer ONIOM method with the Density Functional Theory and used to interpret the vibrational EELS data. Dehydrogenation of the hydroxyl group is found to result in bonding of the carboxylate group in the propionate and pyruvate adspecies to either a single Ni surface atom in a bidentate configuration or two neighbouring Ni atoms in a bridge configuration. Given the similarities in the total energies and related vibrational frequencies obtained by the calculations in the case of pyruvate adspecies, it is difficult to differentiate the alternate adsorption structure, in which the keto O and hydroxyl O atoms are bonded to a Ni atom in a five-member chelate ring configuration. Furthermore, temperature-dependent EELS studies show that both the propionate and pyruvate adspecies could decompose upon annealing to above 400 K and further dissociate to CO adspecies above 550 K and to C and/or O above 600 K.     

A New View on Fuzzy Hypermodules

We describe the relationship between the fuzzy sets and the algebraic hyperstructures. In fact, this paper is a continuation of the ideas presented by Davvaz in （Fuzzy Sets Syst., 117： 477- 484, 2001） and Bhakat and Das in （Fuzzy Sets Syst., 80： 359-368, 1996）. The concept of the quasicoincidence of a fuzzy interval value with an interval-valued fuzzy set is introduced and this is a natural generalization of the quasi-coincidence of a fuzzy point in fuzzy sets. By using this new idea, the concept of interval-valued （α,β）-fuzzy sub-hypermodules of a hypermodule is defined. This newly defined interval-valued （α,β）-fuzzy sub-hypermodule is a We shall study such fuzzy sub-hypermodules and sub-hypermodules of a hypermodule. generalization of the usual fuzzy sub-hypermodule. consider the implication-based interval-valued fuzzy     

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.     

Commutators, C0-semigroups and resolvent estimates

We study the existence and the continuity properties of the boundary values on the real axis of the resolvent of a self-adjoint operator H in the framework of the conjugate operator method initiated by Mourre. We allow the conjugate operator A to be the generator of a C₀-semigroup (finer estimates require A to be maximal symmetric) and we consider situations where the first commutator [H,iA] is not comparable to H. The applications include the spectral theory of zero mass quantum field models.     

Paradigms and Paradoxes: Energetics of Aqueous Oxyanions of Nonmetals and Metalloids

The enthalpies of formation of simple nonmetal or metalloid oxyanions in aqueous solution are discussed. Archival values are cited and estimates are made. Trends prove evasive.     

Maximum norms of random sums and transient pattern formation

Many interesting and complicated patterns in the applied sciences are formed through transient pattern formation processes. In this paper we concentrate on the phenomenon of spinodal decomposition in metal alloys as described by the Cahn-Hilliard equation. This model depends on a small parameter, and one is generally interested in establishing sharp lower bounds on the amplitudes of the patterns as the parameter approaches zero. Recent results on spinodal decomposition have produced such lower bounds. Unfortunately, for higher-dimensional base domains these bounds are orders of magnitude smaller than what one would expect from simulations and experiments. The bounds exhibit a dependence on the dimension of the domain, which from a theoretical point of view seemed unavoidable, but which could not be observed in practice.

In this paper we resolve this apparent paradox. By employing probabilistic methods, we can improve the lower bounds for certain domains and remove the dimension dependence. We thereby obtain optimal results which close the gap between analytical methods and numerical observations, and provide more insight into the nature of the decomposition process. We also indicate how our results can be adapted to other situations.

     

Unsaturated bond existing in tetrafluoroethylene-propylene-vinylidene fluoride terpolymer

Infrared and nuclear magnetic resonance (NMR) spectroscopies have been applied for quantitative comparison on unsaturated bonds in tetrafluoroethylene (TFE)-propylene (P)-vinylidene fluoride (VdF) terpolymers. These spectroscopies have led to consistent results while they are based on completely different principles. It is shown that the absolute concentration can be evaluated from NMR measurements. The behavior of unsaturation has been discussed in terms of after-treatment such as wet and dry treatments. The result obtained here can give the important information to improve the performance of fluoroelastomer based on TFE-P-VdF terpolymers.     

New Branch-and-Cut Algorithm for Bilevel Linear Programming

Linear mixed 0–1 integer programming problems may be reformulated as equivalent continuous bilevel linear programming (BLP) problems. We exploit these equivalences to transpose the concept of mixed 0–1 Gomory cuts to BLP. The first phase of our new algorithm generates Gomory-like cuts. The second phase consists of a branch-and-bound procedure to ensure finite termination with a global optimal solution. Different features of the algorithm, in particular, the cut selection and branching criteria are studied in details. We propose also a set of algorithmic tests and procedures to improve the method. Finally, we illustrate the performance through numerical experiments. Our algorithm outperforms pure branch-and-bound when tested on a series of randomly generated problems. Work of the authors was partially supported by FCAR, MITACS and NSERC grants.