Modeling the peak absorption of MEH-PPV in various solvents using Density Functional Theory

Density Functional Theory (DFT) and time-dependent Density Functional Theory (TD-DFT) are powerful tools for modeling orbital energy in conjugated molecules and have been useful tools for research in organic photovoltaics. In this work, DFT is first used to explain the red shift in the absorption spectrum and increased absorption observed in MEH-PPV. Initially, the modeling of the red-shift in the absorption peak of MEH-PPV is studied using Gaussian 03 software with the global hybrid functional B3LYP for exchange-correlation and the 6-31G basis set. DFT and TD-DFT are used to separately study the effects of polymer chain length, carbon-carbon double-bond stretching, and the polymer in solution vs. in gas space on red shift in absorption spectrum. Next, Gaussian 09 software and the same B3LYP functional and 6-31G basis set are used to study interchain and intrachain interactions of MEH-PPV in solution. The red shift in the absorption peaks for three MEH-PPV configurations (single-chain pentamer, two stacked pentamers, and decamer) are compared with experimental results for five different solvents (chloroform, toluene, xylene, dichloromethane, and chlorobenzene). This investigation indicates that inter-chain interactions dominate in “good” aromatic solvents as compared to “poor” non-aromatic solvents. The results suggest that inter-chain charge transfer interactions play a critical role in real solutions and inter-chain aggregation takes precedence over intra-chain aggregation in aromatic solvents. In the final section of the study, accurate values for the range-separation parameter (w) for three lengths of MEH-PPV polymer (trimer, tetramer, and pentamer) in five different solvents (chloroform, chlorobenzene, xylene, Tetrahydrofuran, and dichloromethane) are reported using the range-separated functionals wB97XD and CAM-B3LYP. Using these data, range separation parameters are predicted and used for longer polymer chains in chloroform solution. The differences in the range separation parameters for the different solvents is statistically significant and gives further insight into the polymer/solvent interaction

Ares V and Future Very Large Launch Vehicles to Enable Major Astronomical Missions

The current NASA architecture intended to return humans to the lunar surface includes the Ares V cargo launch vehicle, which is planned to be available within a decade. The capabilities designed for Ares V would permit an 8.8-m diameter, 55 mT payload to be carried to Sun-Earth L1,2 locations. That is, this vehicle could launch very large optical systems to achieve major scientific goals that would otherwise be very difficult. For example, an 8-m monolith UV/visual/IR telescope appears able to be launched to a Sun-Earth L2 location. Even larger apertures that are deployed or assembled seem possible. Alternatively, multiple elements of a spatial array or two or three astronomical observatories might be launched simultaneously. Over the years, scientists and engineers have been evaluating concepts for astronomical observatories that use future large launch vehicles. In this presentation, we report on results of a recent workshop held at NASA Ames Research Center that have improved understanding of the science goals that can be achieved using Ares V. While such a vehicle uniquely enables few of the observatory concepts considered at the workshop, most have a baseline mission that can be flown on existing or near-future vehicles. However, the performance of the Ares V permits design concepts (e.g., large monolithic mirrors) that reduce complexity and risk

Influence of rootstocks on pistachio (Pistacia vera L.) water relations

Pistachio potted plants budded on three different rootstocks were submitted to water stress during 28 days with the aim of studying their water relations and physiological responses. Water stress resulted in an accented drop of stem water potential and leaf conductance. Nonetheless, pistachio plants showed a great capacity to contrast drought effects by the recourse to osmotic adjustment mechanisms. Regarding rootstocks, UCB-I results being the less adapted rootstock to conditions of water stress

Die Bedeutung einer Ausfallbedrohtheit von Versicherungskontrakten - ein Beitrag zur Behavioral Insurance

Kahneman/Tversky 1979 haben das theoretische Konstrukt der Probabilistic Insurance Kontrakte in die Literatur eingeführt. Hiermit werden Versicherungsverträge bezeichnet, deren Erfüllung im Leistungsfalle aufgrund einer möglichen Insolvenz des Versicherungsunternehmens nicht gewährleistet ist. In Ausweitung einer Studie von Wakker/Thaler/Tversky 1997 wird in der vorliegenden Arbeit eine experimentelle Untersuchung durchgeführt, wobei die Zahlungsbereitschaft potentieller Versicherungsnehmer in Abhängigkeit des Ratings des den Versicherungskontrakt anbietenden Unternehmens festgestellt wird. Dabei zeigt sich, daß diese ausfallbedrohte Versicherungsprodukte relativ zu ausfallfreien Verträgen mit erheblichen Prämienabschlägen sanktionieren. Der Preisabschlag nimmt dabei mit sinkender Unternehmensbonität (erhöhter Ausfallgefahr) zu. Die Befragungsergebnisse zeigen zudem das neuartige Phänomen, daß mit zunehmender Ausfallbedrohtheit immer weniger Personen bereit sind, ausfallbedrohte Versicherungsprodukte überhaupt zu akzeptieren. Schließlich werden Schlußfolgerungen für die Steuerung von Versicherungsunternehmen diskutiert

Feasibility studies of time-like proton electromagnetic form factors at PANDA at FAIR

Simulation results for future measurements of electromagnetic proton form factors at \PANDA (FAIR) within the PandaRoot software framework are reported. The statistical precision with which the proton form factors can be determined is estimated. The signal channel $\bar p p \to e^+ e^-$ is studied on the basis of two different but consistent procedures. The suppression of the main background channel, $\textit{i.e.}$ $\bar p p \to \pi^+ \pi^-$, is studied. Furthermore, the background versus signal efficiency, statistical and systematical uncertainties on the extracted proton form factors are evaluated using two different procedures. The results are consistent with those of a previous simulation study using an older, simplified framework. However, a slightly better precision is achieved in the PandaRoot study in a large range of momentum transfer, assuming the nominal beam conditions and detector performance

Understanding caretakers' dilemma in deciding whether or not to adhere with referral advice after pre-referral treatment with rectal artesunate

BACKGROUND: Malaria kills. A single rectal dose of artesunate before referral can reduce mortality and prevent permanent disability. However, the success of this intervention depends on caretakers' adherence to referral advice for follow-up care. This paper explores the dilemma facing caretakers when they are in the process of deciding whether or not to transit their child to a health facility after pre-referral treatment with rectal artesunate. METHODS: Four focus group discussions were held in each of three purposively selected villages in Mtwara rural district of Tanzania. Data were analysed manually using latent qualitative content analysis. RESULTS: The theme "Caretakers dilemma in deciding whether or not to adhere with referral advice after pre-referral treatment with rectal artesunate" depicts the challenge they face. Caretakers' understanding of the rationale for going to hospital after treatment--when and why they should adhere--influenced adherence. Caretakers, whose children did not improve, usually adhered to referral advice. If a child had noticeably improved with pre-referral treatment however, caretakers weighed whether they should proceed to the facility, balancing the child's improved condition against other competing priorities, difficulties in reaching the health facilities, and the perceived quality of care at the health facility. Some misinterpretation were found regarding the urgency and rationale for adherence among some caretakers of children who improved which were attributed to be possibly due to their prior understanding. CONCLUSION: Some caretakers did not adhere when their children improved and some who adhered did so without understanding why they should proceed to the facility. Successful implementation of the rectal artesunate strategy depends upon effective communication regarding referral to clinic

Deficit irrigation and emerging fruit crops as a strategy to save water in Mediterranean semiarid agrosystems

Water scarcity in Mediterranean climate areas will be progressively aggravated by climate change, population increase and urban, tourism and industrial activities. To protect water resources and their integrity for future use and to improve biodiversity, besides following advanced deficit irrigation strategies in fruit cultivation, attention could well be directed towards what are at present underused plant materials able to withstand deficit irrigation with minimum impact on yield and fruit quality. To this end, the state of the art as regards deficit irrigation strategies and the response of some very interesting emerging fruit crops [jujube (Zizyphus jujuba Mill.), loquat (Eriobotrya japonica Lindl.), pistachio (Pistacia vera L.) and pomegranate (Punica granatum L.)] are reviewed. The strengths and weaknesses of deficit irrigation strategies and the mechanisms developed by these emerging fruit crops in the face of water stress are discussed. The response of these crops to deficit irrigation, with special attention paid to the effect on yield but also on fruit quality and health-related chemical compounds, was analysed in order to assess their suitability for saving water in Mediterranean semiarid agrosystems and to analyze their potential role as alternatives to currently cultivated fruit crops with higher water requirements. Finally, the factors involved in establishing an identity brand (hydroSOS) to protect fruits obtained under specific DI conditions are discussed