A method for organic/inorganic differentiation using an x‐ray forward/backscatter personnel scanner

A method is proposed for performing organic/inorganic materials discrimination using an x‐ray forward/backscatter scanner. The method is demonstrated using a commercially available personnel security‐screening system and requires only image post processing. The method relies upon x‐ray interaction physics, and the exact registration of forward‐ and backscattered images, permitting reliable discrimination between low and high atomic number materials over a range of thicknesses. The materials information is used to colorize images, and examples of the results are given. Copyright © 2013 John Wiley & Sons, Ltd.     

Multi-objective Meta-heuristics for the Traveling Salesman Problem with Profits

We introduce and test a new approach for the bi-objective routing problem known as the traveling salesman problem with profits. This problem deals with the optimization of two conflicting objectives: the minimization of the tour length and the maximization of the collected profits. This problem has been studied in the form of a single objective problem, where either the two objectives have been combined or one of the objectives has been treated as a constraint. The purpose of our study is to find solutions to this problem using the notion of Pareto optimality, i.e. by searching for efficient solutions and constructing an efficient frontier. We have developed an ejection chain local search and combined it with a multi-objective evolutionary algorithm which is used to generate diversified starting solutions in the objective space. We apply our hybrid meta-heuristic to synthetic data sets and demonstrate its effectiveness by comparing our results with a procedure that employs one of the best single-objective approaches.      

Radiological chronometry of uranium metal samples

Radiological chronometry is an important tool in nuclear forensics that uses several methods to determine the length of time that has elapsed since a material was last purified. One of the chronometers used in determining the age of metallic uranium involves measuring the fractional ingrowth of ²³⁰Th from its parent ²³⁴U with the assumption that the uranium metal contained no impurities, especially thorium, when it was purified. The affects of different etching procedures were evaluated for the removal of surface oxidation with three different types of uranium metal samples to determine whether the etching procedure affects the radiological age. The sample treated with a rigorous etching procedure had exhibited the most reliable radiological age while less rigorous etching yields a radiological age from 15 years to hundreds of years older than the known age. Any excess thorium on the surface of a uranium metal sample presents a bias in age determination and the sample will appear older than the true age. Although this research demonstrates the need for rigorous surface etching, a bias in the radiological age could have arisen if the uranium in the metal was heterogeneously distributed.     

First order approximations to nonsmooth mappings with application to metric regularity

The generalized Jacobian is used to examine various first order approximations to nonsmooth mappings between Banach spaces. As an application, we survey and extend various recently derived sufficient conditions for the metric regularity of(possibly infinite) systems of nonsmooth inequalities.     

A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory

Even with modern computers, it is still not possible to solve the Schrodinger equation exactly for systems with more than a handful of electrons. For many systems, the deeply bound core electrons serve merely as placeholders and only a few valence electrons participate in the chemical process of interest. Pseudopotential theory takes advantage of this fact to reduce the dimensionality of a multielectron chemical problem: the Schrodinger equation is solved only for the valence electrons, and the effects of the core electrons are included implicitly via an extra term in the Hamiltonian known as the pseudopotential. Phillips and Kleinman (PK) [Phys. Rev. 116, 287 (1959)]. demonstrated that it is possible to derive a pseudopotential that guarantees that the valence electron wave function is orthogonal to the (implicitly included) core electron wave functions. The PK theory, however, is expensive to implement since the pseudopotential is nonlocal and its computation involves iterative evaluation of the full Hamiltonian. In this paper, we present an analytically exact reformulation of the PK pseudopotential theory. Our reformulation has the advantage that it greatly simplifies the expressions that need to be evaluated during the iterative determination of the pseudopotential, greatly increasing the computational efficiency. We demonstrate our new formalism by calculating the pseudopotential for the 3s valence electron of the Na atom, and in the subsequent paper, we show that pseudopotentials for molecules as complex as tetrahydrofuran can be calculated with our formalism in only a few seconds. Our reformulation also provides a clear geometric interpretation of how the constraint equations in the PK theory, which are required to obtain a unique solution, are themselves sufficient to calculate the pseudopotential.     

4'-substituted-4-biphenylyloxenium ions: reactivity and selectivity in aqueous solution

Azide trapping shows that the 4'-substituted-4-biphenylyloxenium ions 1b-d are generated during hydrolysis of 4-aryl-4-acetoxy-2,5-cyclohexadienones, 2c and 2d, and O-(4-aryl)phenyl-N-methanesulfonylhydroxylamines, 3b and 3c. In addition, the 4'-bromo-substituted ester, 2d, undergoes a kinetically second-order reaction with N3- that accounts for a fraction of the azide adduct, 5d. Since both first-order and second-order azide trapping occurs simultaneously in 2d, the second-order reaction is not enforced by the short lifetime of 1d, which has similar azide/solvent selectivity to the unsubstituted ion, 1a. In contrast the 4'-CN and 4'-NO2 ions 1e and 1f cannot be detected by azide trapping during the hydrolysis of the dichloroacetic acid esters 2e' and 2f' even though 18O labeling experiments show that a fraction of the hydrolysis of both esters occurs through C(alkyl)-O bond cleavage. These esters exhibit only second-order trapping by azide. Correlations of the azide/solvent selectivities of 1a-d with the calculated relative driving force for hydration of the ions (DeltaE of eq 4) determined at the pBP/DN//HF/6-31G and BP/6-31G//HF/6-31G levels of theory suggest that 1e and 1f have lifetimes in the 1-100 ps range. Ions with these short lifetimes are not in diffusional equilibrium with nonsolvent nucleophiles, and must be trapped by such nucleophiles via a preassociation mechanism. The second-order trapping that is observed in these two cases is enforced by the short lifetime of the cations, and may occur by a concerted S(N)2' mechanism or by internal azide trapping of an ion sandwich produced by azide-assisted ionization. Comparison of azide/solvent selectivities of the oxenium ions 1a-c with the corresponding biphenylylnitrenium ions 8a-c shows that 4'-substituent effects on reactivity in both sets of ions are similar in magnitude, although the nitrenium ions are ca. 30-fold more stable in an aqueous environment than the corresponding oxenium ions. The magnitude of the 4'-substituent effects for electron-donating substituents suggest that both sets of ions are more accurately described as 4-aryl-1-imino-2,5-cyclohexadienyl or 4-aryl-1-oxo-2,5-cyclohexadienyl carbocations. Calculated structures of the oxenium ions are also consistent with this interpretation.     

Diversification-driven tabu search for unconstrained binary quadratic problems

This paper describes a Diversification-Driven Tabu Search (D²TS) algorithm for solving unconstrained binary quadratic problems. D²TS is distinguished by the introduction of a perturbation-based diversification strategy guided by long-term memory. The performance of the proposed algorithm is assessed on the largest instances from the ORLIB library (up to 2500 variables) as well as still larger instances from the literature (up to 7000 variables). The computational results show that D²TS is highly competitive in terms of both solution quality and computational efficiency relative to some of the best performing heuristics in the literature.     

Cyber Swarm Algorithms – Improving particle swarm optimization using adaptive memory strategies

Particle swarm optimization (PSO) has emerged as an acclaimed approach for solving complex optimization problems. The nature metaphors of flocking birds or schooling fish that originally motivated PSO have made the algorithm easy to describe but have also occluded the view of valuable strategies based on other foundations. From a complementary perspective, scatter search (SS) and path relinking (PR) provide an optimization framework based on the assumption that useful information about the global solution is typically contained in solutions that lie on paths from good solutions to other good solutions. Shared and contrasting principles underlying the PSO and the SS/PR methods provide a fertile basis for combining them. Drawing especially on the adaptive memory and responsive strategy elements of SS and PR, we create a combination to produce a Cyber Swarm Algorithm that proves more effective than the Standard PSO 2007 recently established as a leading form of PSO. Applied to the challenge of finding global minima for continuous nonlinear functions, the Cyber Swarm Algorithm not only is able to obtain better solutions to a well known set of benchmark functions, but also proves more robust under a wide range of experimental conditions.