Consistent Initialization for Nonlinear Index-2 Differential–Algebraic Equation: Large Sparse Systems in MATLAB

An important component of any initial-value solver for higher-index differential–algebraic equations consists in the computation of consistent initial values. In a recent paper [5], an algorithm is proposed which is applicable to a very general class of index-2 systems. Unfortunately, the computational expense is rather high. We present a modification of this approach, which gives rise to a MATLAB implementation capable of handling systems of moderate dimension (several thousands of unknowns). The algorithm is illustrated by examples.     

Identification of phototransformation products of sildenafil (Viagra) and its N-demethylated human metabolite under simulated sunlight

Recent publications on pharmaceutical monitoring are increasingly covering the field of illicit drugs and lately the forensic evaluation of designing illegal analogs of lifestyle drugs like the phosphodiesterase type 5 (PDE-5) inhibitors Viagra (sildenafil), Levitra (vardenafil) and Cialis (tadalafil). Recently, the presence of all three erectile dysfunction treatment drugs has been reported in wastewaters at very low concentrations. In the environment, contaminants undergo various physical or chemical processes classified into abiotic (photolysis, hydrolysis) and biotic (biodegradation) reactions. Thus, changes in the chemical structure lead to the formation of new transformation products, which may persist in the environment or be further degraded. This study describes the photolysis of sildenafil (SDF) and its human metabolite N-demethylsildenafil (DM-SDF) under simulated solar radiation (Xenon lamp). Following chromatographic separation of the irradiated samples, eight photoproducts in the SDF samples and six photoproducts for DM-SDF were detected and characterized. The combination of ultra performance liquid chromatography-electrospray ionization-quadrupole time-of-flight-mass spectrometry (UPLC-ESI-QToF-MS), liquid chromatography-atmospheric pressure chemical ionization-triple quadrupole mass spectrometry (LC-APCI-QqQ-MS) and hydrogen/deuterium-exchange experiments allowed to propose plausible chemical structures for the photoproducts, taking into account the characteristic fragmentation patterns and the accurate mass measurements. These mass spectral data provided sound evidence for the susceptibility of the piperazine ring toward photodegradation. A gradual breakdown of this heterocyclic structure gave rise to a series of products, which in part were identical for SDF and DM-SDF. The sulfonic acid, as the formal product of sulfonamide hydrolysis, was identified as key intermediate in the photolysis pathway. In both drug/metabolite molecules, phototransformation processes taking place beyond the sulfonamide group were deemed to be of minor relevance.     

Expansion and relaxation of magnetic mirror domains in a Pt/Co/Pt/Co/Pt multilayer with antiferromagnetic interlayer coupling

We detail measurements of field-driven expansion and zero-field relaxation of magnetic mirror domains in antiferromagnetically coupled perpendicularly magnetized ultrathin Co layers. The zero-field stability of aligned ('mirror') domains in such systems results from non-homogeneous dipolar stray fields which exist in the vicinity of the domain walls. During field-driven domain expansion, we evidence a separation of the domain walls which form the mirror domain boundary. However, the walls realign, thereby reforming a mirror domain, if their final separation is below a critical distance at the end of the field pulse. This critical distance marks the point at which the effective net interaction between the walls changes from attractive to repulsive.     

The Method of Images applied to the grounded sphere: The problem of the ground wire

The Method of Images poses an important difficulty when used to solve the problem of a charge in the presence of a grounded conducting sphere. This arises from the fact that the sum of the inducing charge and the image charge is different from zero. As a consequence, there is a monopole field far from the system, and any ground wire physically connected to the sphere will carry an electric current, changing the initial balance of charges until a new equilibrium is reached. The approach taken in this paper assumed an infinite straight wire connecting the sphere to ground. The charge distribution over the surface of the conductors was calculated, and the results analyzed. It was shown that the thinner the wire, the lower will be its total charge, and the closer will be the calculated charge density at the surface of the sphere to the conventional solution by the Method of Images.     

Delayed fracture in porous media

The fracture of porous media subjected to a constant load is studied. Contrary to homogeneous solids in which fracture usually happens instantaneously at a well-defined breaking strength, the fracture of a porous medium can occur with a delay, allowing us to quantify the average lifetime of the unbroken material. We show that the average fracture probability, a key property for risk analysis in civil engineering, is given by the probability of crack nucleation. The nucleation process can be understood qualitatively by calculating the activation energy for crack nucleation, taking into account the porosity of the medium.     

Spin gunn effect

We predict that the flow of unpolarized current in electron-doped GaAs and InP at room temperature is unstable at high electric fields to the dynamic formation of spin-polarized current pulses. Spin-polarized current is spontaneously generated because the conductivity of a spin-polarized electron gas differs from that of an unpolarized electron gas, even in the absence of spin-orbit interaction. Magnetic fields are not required for the generation of these spin-polarized current pulses, although they can help align the polarization of sequential pulses along the same axis.     

Transport through graphene on SrTiO3

We report transport measurements through graphene on SrTiO(3) substrates as a function of magnetic field B, carrier density n, and temperature T. The large dielectric constant of SrTiO(3) very effectively screens long-range electron-electron interactions and potential fluctuations, making Dirac electrons in graphene virtually noninteracting. The absence of interactions results in an unexpected behavior of the longitudinal resistance in the N=0 Landau level and in a large suppression of the transport gap in nanoribbons. The "bulk" transport properties of graphene at B=0 T, on the contrary, are completely unaffected by the substrate dielectric constant.     

Specific and nonspecific collapse in protein folding funnels

Experiments with fast folding proteins are beginning to address the relationship between collapse and folding. We investigate how different scenarios for folding can arise depending on whether the folding and collapse transitions are concurrent or whether a nonspecific collapse precedes folding. Many earlier studies have focused on the limit in which collapse is fast compared to the folding time; in this work we focus on the opposite limit where, at the folding temperature, collapse and folding occur simultaneously. Real proteins exist in both of these limits. The folding mechanism varies substantially in these two regimes. In the regime of concurrent folding and collapse, nonspecific collapse now occurs at a temperature below the folding temperature (but slightly above the glass transition temperature).