Convergence Analysis of the Implicit Euler-discretization and Sufficient Conditions for Optimal Control Problems Subject to Index-one Differential-algebraic Equations

For optimal control problems subject to index-one differential-algebraic equations in semi-explicit form we discuss second order sufficient conditions in form of a coercivity condition taking into account the two-norm discrepancy. Furthermore we introduce a related Riccati-type and Legendre-Clebsch condition which are sufficient for the validity of the coercivity condition. Using the implicit Euler-discretization we approximate the optimal control problem and analyze the convergence of solutions of the local minimum principle for the discretized optimal control problem by applying the general convergence framework of Stetter, which requires the discretization method to be continuous, consistent, and stable.

     

A classification tree approach for the modeling of competing risks in discrete time

Advances in Data Analysis and Classification - Cause-specific hazard models are a popular tool for the analysis of competing risks data. The classical modeling approach in discrete time consists of...     

Neighborhood Relationships of Widely Distributed and Irregularly Shaped Particles in Partially Dewatered Filter Cakes

A more thorough understanding of the properties of bulk material structures in solid–liquid separation processes is essential to understand better and optimize industrially established processes, such as cake filtration, whose process outcome is mainly dependent on the properties of the bulk material structure. Here, changes of bulk properties like porosity and permeability can originate from local variations in particle size, especially for non-spherical particles. In this study, we mix self-similar fractions of crushed, irregularly shaped Al₂O₃ particles (20 to 90 µm and 55 to 300 µm) to bimodal distributions. These mixtures vary in volume fraction of fines (0, 20, 30, 40, 50, 60 and 100 vol.%). The self-similarity of both systems serves the improved parameter correlation in the case of multimodal distributed particle systems. We use nondestructive 3D X-ray microscopy to capture the filter cake microstructure directly after mechanical dewatering, whereby we give particular attention to packing structure and particle–particle relationships (porosity, coordination number, particle size and corresponding hydraulic isolated liquid areas). Our results reveal widely varying distributions of local porosity and particle contact points. An average coordination number (here 5.84 to 6.04) is no longer a sufficient measure to describe the significant bulk porosity variation (in our case, 40 and 49%). Therefore, the explanation of the correlation is provided on a discrete particle level. While individual particles?<?90 µm had only two or three contacts, others?>?100 µm took up to 25. Due to this higher local coordination number, the liquid load of corresponding particles (liquid volume/particle volume) after mechanical dewatering increases from 0.48 to 1.47.

     

Random-phase approximation correlation methods for molecules and solids

Random-phase approximation (RPA) correlation methods based on Kohn–Sham density-functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation dissipation theorem. It is shown that the correlation energy within the adiabatic-connection fluctuation-dissipation theorem is exact in a Kohn–Sham framework while for Hartree–Fock reference states this is not the case. This shows that Kohn–Sham reference states are probably better suited to describe electron correlation for use in RPA methods than Hartree–Fock reference states. Both, Kohn–Sham and Hartree–Fock RPA methods are related to each other both by comparing the underlying correlation functionals and numerically through the comparison of total energies and reaction energies for a set of small organic molecules.     

An effective force field for molecular dynamics simulations of dimethyl sulfone

A rigid five-site united atom model for dimethyl sulfone (DMSO₂) compatible with the GROMOS force field is parametrized and tested. The parameters were optimized with respect to experimental quantities such as liquid density, heat of vaporization, shear viscosity and excess free energy. Good agreement with pure component properties is achieved except for the static dielectric permittivity which is calculated too low. Together with the SPC model for water the new DMSO₂ model was used to study aqueous mixtures at low concentrations and compared to aqueous mixtures of DMSO. It is concluded that interaction parameters for sulfoxide oxygen are not directly transferable to sulfonyl oxygen.     

Heteroaryl substituted ansa‐titanocene anti‐cancer drugs derived from fulvenes and titanium dichloride

Starting from 2‐furylfulvene (1a) , 2‐thiophenylfulvene (1b) , and 1‐methyl‐2‐pyrrolylfulvene (1c), [1,2‐di(cyclopentadienyl)‐1,2‐di‐(2‐furyl)ethanediyl] titanium dichloride (2a) , [1,2‐di(cyclopentadienyl)‐1,2‐di‐(2‐thiophenyl)ethanediyl] titanium dichloride (2b) , and [1,2‐di(cyclopentadienyl)‐1,2‐bis‐(1‐methyl‐2‐pyrrolyl)ethanediyl] titanium dichloride (2c) were synthesized. When titanocenes (2a–c) were tested against pig kidney carcinoma cells (LLC‐PK), inhibitory concentrations (50%) of 4.5 × 10^?4 M , 2.9 × 10^?4 M and 2.0 × 10^?4 M respectively were observed. Copyright © 2005 John Wiley & Sons, Ltd.     

The K<Superscript>-</Superscript>α scattering length and the reaction dd↦αK<Superscript>+</Superscript>K<Superscript>-</Superscript>

We present predictions for the K^-α scattering length obtained within the framework of the multiple-scattering approach. Evaluating the pole position of the K^-α scattering amplitude within the zero-range approximation, we find a loosely bound K^-α state with a binding energy of E_R = - 2,..., - 7 MeV and a width Γ_R = 11,..., 18 MeV. We propose to measure the K^-α scattering length through the final-state interaction between the α and K^--meson produced in the reaction dd↦αK⁺K^-. It is found that the K^-α invariant-mass distribution from this reaction at energies near the threshold provides a new tool to determine the s-wave K^-α scattering length.