Charge transfer excitations with range separated functionals using improved virtual orbitals

We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method. The screened Poisson equation is solved to evaluate the necessary screened exchange integrals on Cartesian grids. The implementation is verified against existing literature and applied to the description of charge transfer excitations. We find very slow convergence for calculations within linear response time-dependent density functional theory and unoccupied orbitals of the canonical Fock operator. Convergence can be severely improved by using Huzinaga's virtual orbitals instead. This combination furthermore enables an accurate determination of long-range charge transfer excitations by means of ground-state calculations.Comment: 11 pages + 9 pages supporting information, 5 figures in main text, 3 figures in supporting informatio

Mobile Geninseln in Pseudomonas aeruginosa

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Microbial community and inorganic fluid analysis during CO2 storage within the frame of CO2SINK–Long-term experiments under in situ conditions

AbstractMicroorganisms play an important role in the transformation of material within the earth’s crust. The storage of CO2 could affect the composition of inorganic and organic components in the reservoir, consequently influencing microbial activities. To study the microbial induced processes together with geochemical, petrophysical and mineralogical changes, occurring during CO2 storage, long-term laboratory experiments under simulated reservoir P-T conditions were carried out. Clean inner core sections, obtained from the reservoir region at the CO2 storage site in Ketzin (Germany) from a depth of about 650 m, were incubated in high pressure vessels together with sterile synthetic formation brine under in situ P-T conditions of 5.5 MPa and 40 °C. A 16S rDNA based fingerprinting method was used to identify the dominant species in DNA extracts of pristine sandstone samples. Members of the α- and β-subdivisions of Proteobacteria and the Actinobacteria were identified. So far sequences belonging to facultative anaerobic, chemoheterotrophic bacteria (Burkholderia fungorum, Agrobacterium tumefaciens) gaining their energy from the oxidation of organic molecules and a genus also capable of chemolithoautotrophic growth (Hydrogenophaga) was identified.During CO2 incubation minor changes in the microbial community composition were observed. The majority of microbes were able to adapt to the changed conditions. During CO2 exposure increased concentrations of Ca2+, K+, Mg2+ and SO42− were observed. Partially, concentration rises are (i) due to equilibration between rock pore water and synthetic brine, and (ii) between rock and brine, and are thus independent on CO2 exposure. However, observed concentrations of Ca2+, K+, Mg2+ are even higher than in the original reservoir fluid and therefore indicate mineral dissolution due to CO2 exposure

Data-driven improvement of hip fracture care

This thesis includes studies on how to measure and improve the quality of care for hip fracture patients in The Netherlands. Several determinants of quality of care such as treatment and outcomes are studied, as well as the maturation of the Dutch Hip Fracture Audit (DHFA); a quality of care registry including all adult patients suffering a hip fracture in The Netherlands. Zorgverbeteraars; ChirCON; Noordnegentig; Department of Trauma surgery of the Leiden University Medical Center; Dutch Institute for Clinical Auditing (DICA); Trauma Centrum West; Walaeus Library of the Leiden University Medical Center; SOLVLUMC / Geneeskund

Process recovery after CaO addition due to granule formation in a CSTR Co-Digester : a tool to influence the composition of the microbial community and stabilize the process?

The composition, structure and function of granules formed during process recovery with calcium oxide in a laboratory-scale fermenter fed with sewage sludge and rapeseed oil were studied. In the course of over-acidification and successful process recovery, only minor changes were observed in the bacterial community of the digestate, while granules appeared during recovery. Fluorescence microscopic analysis of the granules showed a close spatial relationship between calcium and oil and/or long chain fatty acids. This finding further substantiated the hypothesis that calcium precipitated with carbon of organic origin and reduced the negative effects of overloading with oil. Furthermore, the enrichment of phosphate minerals in the granules was shown, and molecular biological analyses detected polyphosphate-accumulating organisms as well as methanogenic archaea in the core. Organisms related to Methanoculleus receptaculi were detected in the inner zones of a granule, whereas they were present in the digestate only after process recovery. This finding indicated more favorable microhabitats inside the granules that supported process recovery. Thus, the granule formation triggered by calcium oxide addition served as a tool to influence the composition of the microbial community and to stabilize the process after overloading with oil

Elektrophysiologische Untersuchungen zur Funktionalität des NMDA-Rezeptors an Körnerzellen des Gyrus dentatus bei Anti-NMDA-Rezeptor-Enzephalitis im Tiermodell der Ratte

Die Anti-NMDAR-Enzephalitis ist eine zunehmend diagnostizierte Autoimmunenzephalitis. Um die Relevanz zu beleuchten, wurde Liquor von Patienten bzw. ein kommerzieller NR1-Antikörper stereotaktisch in den Gyrus dentatus von Ratten injiziert. Intrazelluläre Messungen der Körnerzellen des Gyrus dentatus zeigten eine Reduktion der NMDAR-abhängigen EPSPs bei den Tieren. Die Fähigkeit der Zellen, APs auszuprägen, war eingeschränkt. Die Ergebnisse zeigen, dass die NMDAR-Funktion bei In-vivo-Applikation des Antikörpers eingeschränkt ist. Es ist wahrscheinlich, dass der Antikörper den Phänotyp bedingt

Accurate Bolt Tightening using Model-Free Fuzzy Control for Wind Turbine Hub Bearing Assembly

"In the modern wind turbine industry, one of the core processes is the assembly of the bolt-nut connections of the hub, which requires tightening bolts and nuts to obtain well-distributed clamping force all over the hub. This force deals with nonlinear uncertainties due to the mechanical properties and it depends on the final torque and relative angular position of the bolt/nut connection. This paper handles the control problem of automated bolt tightening processes. To develop a controller, the process is divided into four stages, according to the mechanical characteristics of the bolt/nut connection: a Fuzzy Logic Controller (FLC) with expert knowledge of tightening process and error detection capability is proposed. For each one of the four stages, an individual FLC is designed to address the highly non-linearity of the system and the error scenarios related to that stage, to promptly prevent and avoid mechanical damage. The FLC is implemented and real time executed on an industrial PC and finally validated. Experimental results show the performance of the controller to reach precise torque and angle levels as well as desired clamping force. The capability of error detection is also validated.