Efficient multi-scale computation of products of orbitals in electronic structure calculations

The computation of two-electron integrals in electronic structure calculations is a major bottleneck in Hartree-Fock, density functional theory and post-Hartree-Fock methods. For large systems, one has to compute a huge number of two-electron integrals for these methods which leads to very high computational costs. The adaptive computation of products of orbitals in wavelet bases provides an important step towards efficient algorithms for the treatment of two-electron integrals in tensor product formats. For this, we use the non-standard approach of Beylkin which avoids explicit coupling between different resolution levels. We tested the efficiency of the algorithm for the products of orbitals in Daubechies wavelet bases and computed the two-electron integrals. This paper contains the detailed procedure and corresponding error analysis.     

N,N-dimethylsulfamide as precursor for N-nitrosodimethylamine (NDMA) formation upon ozonation and its fate during drinking water treatment

Application and microbial degradation of the fungicide tolylfluanide gives rise to a new decomposition product named N,N-dimethylsulfamide (DMS). In Germany, DMS was found in groundwaters and surface waters with typical concentrations in the range of 100-1000 ng/L and 50-90 ng/L, respectively. Laboratory-scale and field investigations concerning its fate during drinking water treatment showed that DMS cannot be removed via riverbank filtration, activated carbon filtration, flocculation, and oxidation or disinfection procedures based on hydrogen peroxide, potassium permanganate, chlorine dioxide, or UV irradiation. Even nanofiltration does not provide a sufficient removal efficiency. During ozonation about 30-50% of DMS are converted to the carcinogenic N-nitrosodimethylamine (NDMA). The NDMA being formed is biodegradable and can at least partially be removed by subsequent biologically active drinking water treatment steps including sand or activated carbon filtration. Disinfection with hypochlorous acid converts DMS to so far unknown degradation products but not to NDMA or 1,1-dimethylhydrazine (UDMH).     

Effects of boundary conditions on the cleaning efficiency of riverbank filtration and artificial groundwater recharge systems regarding bulk parameters and trace pollutants

Drinking water is often produced from surface water by riverbank filtration (RBF) or artificial groundwater recharge (AGR). In this study, an AGR system was exemplarily investigated and results were compared with those of RBF systems, in which the effects of redox milieu, temperature and surface water discharge on the cleaning efficiency were evaluated. Besides bulk parameters such as DOC (dissolved organic carbon), organic trace pollutants including iodinated X-ray contrast media, personal care products, complexing agents, and pharmaceuticals were investigated. At all studied sites, levels of TOC (total organic carbon), DOC, AOX (adsorbable organic halides), SAC (spectral absorption coefficient at 254 nm), and turbidity were reduced significantly. DOC removal was stimulated at higher groundwater temperatures during AGR. Several substances were generally easily removable during both AGR and RBF, regardless of the site, season, discharge or redox regime. For some more refractory substances, however, removal efficiency turned out to be significantly influenced by redox conditions.     

Occurrence and solid-liquid partition of sulfonated naphthalene-formaldehyde condensates in the aquatic environment

Sulfonated naphthalene-formaldehyde condensates (SNFC) are high production volume chemicals used in a variety of applications, for example, as concrete plasticizers, tanning agents, or dye dispersants. They enter the aquatic environment primarily by the wastewater path. The occurrence and fate of the monomers, which are different isomers of mono- and disulfonated naphthalene, was intensively investigated in previous studies. However, the environmental fate of the persistent higher molecular SNFC is so far widely unknown. This paper describes an ultrasonic extraction under alkaline conditions, followed by ion-pair HPLC with fluorescence detection for the analysis of SNFC oligomers from solid environmental matrixes such as sewage sludge, suspended solids, and river sediments. Limits of quantification of about 0.1 mg kg-1 d.m. were well below the measured concentrations in environmental samples. SNFC were adsorbed to suspended solids and river sediments in three major German rivers (Rhine, Neckar, and Danube) in concentrations typically up to several mg kg(-1) d.m. A total content of about 4 g kg(-1) d.m. was measured in a sewage sludge of a municipal wastewater treatment plant, which receives wastewater from a textile dyeing plant. Furthermore, the first quantitative field data on the partition of SNFC and their monomers between the aqueous phase and solid environmental compartments are presented. Solid-liquid partition coefficients (Kd) of oligomers with a chain-length ranging from three to six naphthalenesulfonate units were derived from the analysis of corresponding wastewater and sewage sludge samples and from suspended solids and river water samples, respectively. Determined Kd values were in the range from 10(2) to 10(4) L kg(-1).     

HPLC/MS and HPLC/NMR as hyphenated techniques for accelerated characterization of the main constituents in Chamomile (<Emphasis Type="Italic">Chamomilla recutita</Emphasis> [L.] Rauschert)

An ethanolic extract of Chamomilla recutita [L.] Rauschert was analyzed by the hyphenated techniques HPLC/MS and HPLC/NMR, speeding up a reliable and comprehensive characterization of the main constituents in an extract from chamomile flowers. In addition to the cis- and trans-isomers of 2-(glucosyloxy)-4-methoxy-cinnamic acid and also herniarin and apigenin, apigenin-7-O-β-glucoside itself and further derivatives of the latter could unambiguously be identified as main constituents.     

Coexistence of qubit effects

Two quantum events, represented by positive operators (effects), are coexistent if they can occur as possible outcomes in a single measurement scheme. Equivalently, the corresponding effects are coexistent if and only if they are contained in the ranges of a single (joint) observable. Here we give several equivalent characterizations of coexistent pairs of qubit effects. We also establish the equivalence between our results and those obtained independently by other authors. Our approach makes explicit use of the Minkowski space geometry inherent in the four-dimensional real vector space of selfadjoint operators in a two-dimensional complex Hilbert space.     

Acoustoelastic effect in stressed heterostructures

Mechanical stresses influence the phase velocity of acoustic waves, known as the AE (acoustoelastic) effect. In order to calculate the AE effect of biaxially stressed layered systems, we extended the transfer matrix method for acoustic wave propagation by considering the change of the density, the influence of residual stress, and the modification of the elastic stiffness tensor by residual strain and by third-order constants. The generalized method is applied to the calculation of the angular dispersion of the AE effect for transverse bulk modes and surface acoustic waves on Ge(001). Our calculations reveal that the AE effect significantly depends on the propagation direction and can even change sign. The maximal velocity change occurs for transversally polarized waves propagating parallel to the [110] direction. For the layered Ge/Si(001) system, the AE effect is investigated for Love modes propagating in the [100] and [110] directions. The AE effect increases rapidly with increasing layer thickness and almost reaches its maximal value when the wave still penetrates into the unstressed substrate