Thermally induced solid-state transformation of cimetidine. A multi-spectroscopic/chemometrics determination of the kinetics of the process and structural elucidation of one of the products as a stable N3-enamino tautomer

Exposure of cimetidine (CIM) to dry heat (160–180 °C) afforded, upon cooling, a glassy solid containing new and hitherto unknown products. The kinetics of this process was studied by a second order chemometrics-assisted multi-spectroscopic approach. Proton and carbon-13 nuclear magnetic resonance (NMR), as well as ultraviolet and infrared spectroscopic data were jointly used, whereas multivariate curve resolution with alternating least squares (MCR-ALS) was employed as the chemometrics method to extract process information. It was established that drug degradation follows a first order kinetics.     

Lagrangian for the t–J Model Constructed from the Generators of the Supersymmetric Hubbard Algebra

In order to describe the dynamics of the t–J model, two different families of first-order Lagrangians in terms of the generators of the Hubbard algebra are found. Such families correspond to different dynamical second-class constrained systems. The quantization is carried out by using the path-integral formalism. In this context the introduction of proper ghost fields is needed to render the model renormalizable. In each case the standard Feynman diagrammatics is obtained and the renormalized physical quantities are computed and analyzed. In the first case a nonperturbative large-N expansion is considered with the purpose of studying the generalized Hubbard model describing N-fold-degenerate correlated bands. In this case the 1/N correction to the renormalized boson propagator is computed. In the second case the perturbative Lagrangian formalism is developed and it is shown how propagators and vertices can be renormalized to each order. In particular, the renormalized ferromagnetic magnon propagator coming from our formalism is studied in details. As an example the thermal softening of the magnon frequency is computed. The antiferromagnetic case is also analyzed, and the results are confronted with previous one obtained by means of the spin-polaron theories.     

On a free boundary problem for the Reynolds equation derived from the Stokes system with Tresca boundary conditions

The asymptotic behaviour of a Stokes flow with Tresca free boundary friction conditions when one dimension of the fluid domain tends to zero is studied. A specific Reynolds equation associated with variational inequalities is obtained and uniqueness is proved.     

Extended convergence results for the method of multipliers for nonstrictly binding inequality constraints

In this paper, we extend the classical convergence and rate of convergence results for the method of multipliers for equality constrained problems to general inequality constrained problems, without assuming the strict complementarity hypothesis at the local optimal solution. Instead, we consider an alternative second-order sufficient condition for a strict local minimum, which coincides with the standard one in the case of strict complementary slackness. As a consequence, new stopping rules are derived in order to guarantee a local linear rate of convergence for the method, even if the current Lagrangian is only asymptotically minimized in this more general setting. These extended results allow us to broaden the scope of applicability of the method of multipliers, in order to cover all those problems admitting loosely binding constraints at some optimal solution. This fact is not meaningless, since in practice this kind of problem seems to be more the rule rather than the exception.In proving the different results, we follow the classical primaldual approach to the method of multipliers, considering the approximate minimizers for the original augmented Lagrangian as the exact solutions for some adequate approximate augmented Lagrangian. In particular, we prove a general uniform continuity property concerning both their primal and their dual optimal solution set maps, a property that could be useful beyond the scope of this paper. This approach leads to very simple proofs of the preliminary results and to a straight-forward proof of the main results.The author gratefully acknowledges the referees for their helpful comments and remarks. This research was supported by FONDECYT (Fondo Nacional de Desarrollo Científico y Technológico de Chile).     

On the construction of samples for testing approximate optimization methods for estimate calculation algorithms

To validate approximate optimization schemes for estimate calculation algorithms (ECAs), it is necessary to compute the optimal height, which cannot be done in a reasonable amount of time. A variety of samples are built for which the optimal height of the ECAs is known by construction.     

Non-Euler–Lagrangian Pareto-optimality Conditions for Dynamic Multiple Criterion Decision Problems

In this paper the problem of verifying the Pareto-optimality of a given solution to a dynamic multiple-criterion decision (DMCD) problem is investigated. For this purpose, some new conditions are derived for Pareto-optimality of DMCD problems. In the literature, Pareto-optimality is characterized by means of Euler-Lagrangian differential equations. There exist problems in production and inventory control to which these conditions cannot be applied directly (Song 1997). Thus, it is necessary to explore new conditions for Pareto-optimality of DMCD problems. With some mild assumptions on the objective functionals, we develop necessary and/or sufficient conditions for Pareto-optimality in the sprit of optimization theory. Both linear and non-linear cases are considered.     

Development of a parallel storm surge model

A new parallel storm surge model, the Parallel Environmental Model (PEM), is developed and tested by comparisons with analytic solutions. The PEM is a 2‐D vertically averaged, wetting and drying numerical model and can be operated in explicit, semi‐implicit and fully implicit modes. In the implicit mode, the propagation, Coriolis and bottom friction terms can all be treated implicitly. The advection and diffusion terms are solved with a parallel Eulerian–Lagrangian scheme developed for this study. The model is developed specifically for use on parallel computer systems and will function accordingly in either explicit of implicit modes. Storm boundary conditions are based on a simple exponential decay of pressure from the centre of a storm. The simulated flooding caused by a major Category 5 hurricane making landfall in the Indian River Lagoon, Florida is then presented as an example application of the PEM. Copyright © 2003 John Wiley & Sons, Ltd.     

Three methods for analyzing forced vibration of a fluid-filled cylindrical shell

The forced vibration of an infinite elastic circular cylindrical shell filled with fluid is studied. Three methods are employed to analyze the forced vibration problem of this shell-fluid coupled system, that is, wave propagation approach (wave mode superposition), theorem of residues and a numerical integral method. In order to explain these methods more explicitly, before being used to investigate the vibration of an infinite fluid-filled elastic circular cylindrical shell, all these three methods are employed firstly to analyze the forced vibration problem of an infinite beam and an infinite elastic circular cylindrical shell in vacuo. Advantage and disadvantage of these three methods are discussed and their interesting relationship is revealed. That is, to any circumferential wavenumber and frequency of the external force, there is an unchangeable relationship between the general coordinates of various waves in the wave propagation approach and the residuals in the theorem of residues.