Solved and unsolved problems in surface structure determination

The range of surface structural problems of interest in understanding the physics and chemistry of solid surfaces is reviewed with reference to the available methods and their strengths and limitations. Key challenges being addressed currently concern the achievable precision of measurements and their physical and chemical significance, and the complexity of the problems which may be solved. Past progress and future problems are illustrated with a series of examples ranging from the relaxation of simple clean metal surfaces through complex semiconductor reconstructions to large molecular adsorption and coadsorption systems and complex adsorbate-induced reconstructions. The strengths and limitations of scanning tunnelling microscopy as a complement to true quantitative structural methods are discussed, as is the role of chemical state specificity and elemental specificity in solving complex molecular adsorbate systems.     

Chromatographic aspects in high throughput liquid chromatography/mass spectrometry

Important parameters to consider when developing a liquid chromatography/mass spectrometry (LC/MS) method are buffer type and concentration, and column geometry. In the work presented here the choice of buffer for the analysis of basic compounds using a polar embedded phase (HyPURITYtrade mark ADVANCE) is illustrated for the analysis of tricyclic antidepressants. Method transfer from a 4.6 mm i.d. column to a 2.1 mm i.d. column is demonstrated for the analysis of triazines and anabolic steroids and their metabolites, with no change in selectivity and with added speed of analysis. Analysis of eight beta-blockers is achieved in 65 seconds by using a short 30 x 4.6 mm C18 column.     

Multi-period forecasting and scenario generation with limited data

Data for optimization problems often comes from (deterministic) forecasts, but it is naïve to consider a forecast as the only future possibility. A more sophisticated approach uses data to generate alternative future scenarios, each with an attached probability. The basic idea is to estimate the distribution of forecast errors and use that to construct the scenarios. Although sampling from the distribution of errors comes immediately to mind, we propose instead to approximate rather than sample. Benchmark studies show that the method we propose works well.     

Plasmon loss structure in synchrotron radiation photoemission from Mg films

Synchrotron radiation excitation has been used to vary the kinetic energy of electrons photoemitted from the 2p core level of polycrystalline magnesium films and the energy-dependence of the accompanying plasmon loss structure has been observed. Difficulties associated with background subtraction are discussed, and it is shown that the method of background subtraction profoundly affects the conclusions drawn from such an experiment on the relative importance of plasmon and single particle excitation mechanisms for electron scattering. Very thin films of Mg have also been studied in an attempt to separate the intrinsic and extrinsic modes of plasmon creation. Although the plasmon loss structure is dependent on film thickness implying a considerable contribution from extrinsic processes, we are not able to observe plasmons excited in the thin film by electrons originating in the substrate core level. The implications of these results are discussed and further experiments suggested.     

Progressive hedging and tabu search applied to mixed integer (0,1) multistage stochastic programming

Many problems faced by decision makers are characterized by a multistage decision process with uncertainty about the future and some decisions constrained to take on values of either zero or one (for example, either open a facility at a location or do not open it). Although some mathematical theory exists concerning such problems, no general-purpose algorithms have been available to address them. In this article, we introduce the first implementation of general purpose methods for finding good solutions to multistage, stochastic mixed-integer (0, 1) programming problems. The solution method makes use of Rockafellar and Wets' progressive hedging algorithm that averages solutions rather than data. Solutions to the induced quadratic (0,1) mixed-integer subproblems are obtained using a tabu search algorithm. We introduce the notion of integer convergence for progressive hedging. Computational experiments verify that the method is effective. The software that we have developed reads standard (SMPS) data files.     

Critical currents in polycrystalline thin films of high-T c superconductors

Summary It is shown that the behaviour of the temperature dependence of the critical current in polycrystalline thin films of high-T _c superconductors depends crucially on the assumption made concerning the nature of the intergranular material. The usual assumption of a superconductor-insulator-superconductor (=SIS) ?sandwich? between each grain leads to a crossover fromI _c∼(1−T/T _c) toI _c∼(1−T/T _c)^3/2, for temperatures nearT _c (whereI _c is the critical current,T the absolute temperature, andT _c the superconducting transition temperature). Instead, for a superconductor-normal metal-superconductor (=SNS) sandwich the dependenceI _c∼(1−T/T _c)² is found for all temperatures. Consideration is given to the effect of self-magnetic field on the analysis. The comparison between expressions for continuous and granular systems is extended. Due to the relevance of its scientific content, this paper has been given priority by the Journal Direction.