Implicit and explicit host effects on excitons in pentacene derivatives

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density func- tional theory (DFT), time-dependent DFT and ∆SCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S 1 ) of pentacene from inclusion in a p -terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p -terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pen- tacene and four of its nitrogen-based analogues, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic struc- ture. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p -terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene

Probing the Spiral Magnetic Phase in 6 nm Textured Erbium using Polarised Neutron Reflectometry

We characterise the magnetic state of highly-textured, sputter deposited erbium for a film of thickness 6 nm. Using polarised neutron reflectometry it is found the film has a high degree of magnetic disorder, and we present some evidence that the films’ local magnetic state is consistent with bulk-like spiral magnetism. This, combined with complementary characterisation techniques, show that thin film erbium is a strong candidate material for incorporation into device structures

On Lagrangian mechanics and the implicit material point method for large deformation elasto-plasticity

The material point method is ideally suited to modelling problems involving large deformations where conventional mesh-based methods would struggle. However, total and updated Lagrangian approaches are unsuitable and non-ideal, respectively, in terms formulating equilibrium for the method. This is due to the basis functions, and particularly the derivatives of the basis functions, of material point methods normally being dened based on an unformed, and sometimes regular, background mesh. It is possible to map the basis function spatial derivatives using the deformation at a material point but this introduces additional algorithm complexity and computational expense. This paper presents a new Lagrangian statement of equilibrium which is ideal for material point methods as it satises equilibrium on the undeformed background mesh at the start of a load step. The formulation is implemented using a quasi-static implicit algorithm which includes the derivation of the consistent tangent to achieve optimum convergence of the global equilibrium iterations. The method is applied to a number of large deformation elasto-plastic problems, with a specic focus of the convergence of the method towards analytical solutions with the standard, generalised interpolation and CPDI2 material point methods. For the generalised interpolation method, dierent domain updating methods are investigated and it is shown that all of the current methods are degenerative under certain simple deformation elds. A new domain updating approach is proposed that overcomes these issues. The proposed material point method framework can be applied to all existing material point methods and adopted for implicit and explicit analysis, however its advantages are mainly associated with the former

Measuring Health: A Multivariate Approach

We examined the health status of 171 countries by employing factor analysis on various national health indicators for the period 2000–2005 to construct two new measures on health. The first measure is based on the health of individuals and the second on (the quality of) the health services. Our measures differ substantially from indicators used in previous studies on health and also lead to different rankings of countries. As rankings are not that informative without further information, we analyzed the distance between each country and the sample mean. Differences between countries are much more pronounced for our measure on health services than for our measure on the health of individuals. Using cluster analysis, we classified the countries in six homogenous groups

Assessment of correlation between knee notch width index and the three-dimensional notch volume

This study was done to determine whether there is a correlation between the notch volume and the notch width index (NWI) as measured on the three most frequently used radiographic views: the Holmblad 45°, Holmblad 70°, and Rosenberg view. The notch volume of 20 cadaveric knees was measured using Computed Tomography (CT). The Holmblad 45°, Holmblad 70°, and Rosenberg notch view radiographs were digitally re-created from the CT scans for each specimen, and the NWI was measured by two observers. The Pearson correlation coefficient between the NWI and notch volume was calculated, as well as between the three views. An independent t test was performed to determine the difference in NWI and notch volume between male and female specimens. The reliability for each view was also determined. There was no correlation between the NWI as measured on the Holmblad 45°, Holmblad 70°, or Rosenberg view and the notch volume. All three radiographic views proved reliable, but showed only a moderate correlation with each other. Men had larger notch volumes than women, but there was no difference in NWI. A knee with a small intercondylar notch is often considered an increased risk for ACL rupture. The NWI is a frequently used two-dimensional method to determine notch size. However, in the present study, this index was not positively correlated with the overall volume of the notch. Based on the results of the current study, the authors would advice to use caution when using notch view radiographs in a clinical setting to predict risk of ACL rupture

Ethnic differences in urinary calcium and phosphate excretion between Gambian and British older adults

Summary: Ethnic differences in renal calcium and phosphate excretion exist, which may depend on differences in their dietary intakes and regulatory factors. We report highly significant differences in urinary calcium and phosphate excretion between white British and Gambian adults after statistical adjustment for mineral intakes, indicating an independent effect of ethnicity.  Introduction: Populations vary in their risk of age-related osteoporosis. There are racial or ethnic differences in the metabolism of the bone-forming minerals calcium (Ca) and phosphate (P), with a lower renal Ca and P excretion in African-Americans compared to white counterparts, even at similar intakes and rates of absorption. Also, Africans in The Gambia have a lower Ca excretion compared to white British subjects, groups known to differ in their dietary Ca intake. Here, we report on differences in urinary Ca and P excretion between Gambian and white British adults while allowing for known predictors, including dietary intakes.  Methods: Participants were healthy white British (n = 60) and Gambian (n = 61) men and women aged 60–75 years. Fasting blood and 2-h urine samples were collected. Markers of Ca and P metabolism were analysed. Dietary intake was assessed with country-specific methods.  Results: White British older adults had higher creatinine-corrected urinary Ca and P excretion (uCa/uCr, uP/uCr) and lower tubular maximum of Ca and P compared to Gambian counterparts. The predictors of urinary Ca and P differed between groups. Multiple regression analysis showed that dietary Ca and Ca/P were predictors of uCa/uCr and uP/uCr, respectively. Ethnicity remained a significant predictor of uCa/uCr and uP/uCr after adjustment for diet and other factors.  Conclusions: Gambian older adults have higher renal Ca conservation than British counterparts. Dietary mineral intakes were predictors of the differences in urinary Ca and P excretion, but ethnicity remained a highly significant predictor after statistical adjustment. This suggests that ethnicity has an independent effect on renal Ca and P handling

Evaluation of nutritional status in children with refractory epilepsy

BACKGROUND: children affected by refractory epilepsy could be at risk of malnutrition because of feeding difficulties (anorexia, chewing, swallowing difficulties or vomiting) and chronic use of anticonvulsants, which may affect food intake and energy metabolism. Moreover, their energy requirement may be changed as their disabilities would impede normal daily activities. The aim of the present study was to evaluate nutritional status, energy metabolism and food intake in children with refractory epilepsy. METHODS: 17 children with refractory epilepsy (13 boys and 4 girls; mean age 9 ± 3,2 years; Body Mass Index 15,7 ± 3,6) underwent an anthropometric assessment, body composition evaluation by dual-energy X-ray absorptiometry, detailed dietetic survey and measurement of resting energy expenditure by indirect calorimetry. Weight-for-age, height-for-age (stunting) and weight-for-height (wasting) were estimated compared to those of a reference population of the same age. RESULTS: 40% of children were malnourished and 24% were wasted. The nutritional status was worse in the more disabled children. Dietary intake resulted unbalanced (18%, 39%, 43% of total daily energy intake derived respectively from protein, lipid and carbohydrate). Adequacy index [nutrient daily intake/recommended allowance (RDA) × 100] was < 60% for calcium iron and zinc. CONCLUSION: many children with refractory epilepsy would benefit from individual nutritional assessment and management as part of their overall care

Selection of Diethylstilbestrol-Specific Single-Chain Antibodies from a Non-Immunized Mouse Ribosome Display Library

Single chain variable fragments (scFvs) against diethylstilbestrol (DES) were selected from the splenocytes of non-immunized mice by ribosome display technology. A naive library was constructed and engineered to allow in vitro transcription and translation using an E. coli lysate system. Alternating selection in solution and immobilization in microtiter wells was used to pan mRNA-ribosome-antibody (ARM) complexes. After seven rounds of ribosome display, the expression vector pTIG-TRX containing the selected specific scFv DNAs were transformed into Escherichia coli BL21 (DE3) for expression. Twenty-six positive clones were screened and five clones had high antibody affinity and specificity to DES as evidenced by indirect competitive ELISA. Sequence analysis showed that these five DES-specific scFvs had different amino acid sequences, but the CDRs were highly similar. Surface plasmon resonance (SPR) analysis was used to determine binding kinetics of one clone (30-1). The measured KD was 3.79 µM. These results indicate that ribosome display technology can be used to efficiently isolate hapten-specific antibody (Ab) fragments from a naive library; this study provides a methodological framework for the development of novel immunoassays for multiple environmental pollutants with low molecular weight detection using recombinant antibodies

A Measurement of Rb using a Double Tagging Method

The fraction of Z to bbbar events in hadronic Z decays has been measured by the OPAL experiment using the data collected at LEP between 1992 and 1995. The Z to bbbar decays were tagged using displaced secondary vertices, and high momentum electrons and muons. Systematic uncertainties were reduced by measuring the b-tagging efficiency using a double tagging technique. Efficiency correlations between opposite hemispheres of an event are small, and are well understood through comparisons between real and simulated data samples. A value of Rb = 0.2178 +- 0.0011 +- 0.0013 was obtained, where the first error is statistical and the second systematic. The uncertainty on Rc, the fraction of Z to ccbar events in hadronic Z decays, is not included in the errors. The dependence on Rc is Delta(Rb)/Rb = -0.056*Delta(Rc)/Rc where Delta(Rc) is the deviation of Rc from the value 0.172 predicted by the Standard Model. The result for Rb agrees with the value of 0.2155 +- 0.0003 predicted by the Standard Model.Comment: 42 pages, LaTeX, 14 eps figures included, submitted to European Physical Journal

Measurement of the B+ and B-0 lifetimes and search for CP(T) violation using reconstructed secondary vertices

The lifetimes of the B+ and B-0 mesons, and their ratio, have been measured in the OPAL experiment using 2.4 million hadronic Z(0) decays recorded at LEP. Z(0) --> b (b) over bar decays were tagged using displaced secondary vertices and high momentum electrons and muons. The lifetimes were then measured using well-reconstructed charged and neutral secondary vertices selected in this tagged data sample. The results aretau(B+) = 1.643 +/- 0.037 +/- 0.025 pstau(Bo) = 1.523 +/- 0.057 +/- 0.053 pstau(B+)/tau(Bo) = 1.079 +/- 0.064 +/- 0.041,where in each case the first error is statistical and the second systematic.A larger data sample of 3.1 million hadronic Z(o) decays has been used to search for CP and CPT violating effects by comparison of inclusive b and (b) over bar hadron decays, No evidence fur such effects is seen. The CP violation parameter Re(epsilon(B)) is measured to be Re(epsilon(B)) = 0.001 +/- 0.014 +/- 0.003and the fractional difference between b and (b) over bar hadron lifetimes is measured to(Delta tau/tau)(b) = tau(b hadron) - tau((b) over bar hadron)/tau(average) = -0.001 +/- 0.012 +/- 0.008