Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl.

We present cross sections for the formation of positronium chloride (PsCl) in its ground state from the charge exchange between positronium (Ps) and chloride (Cl-) in the range of 10 meV-100 eV Ps energy. We have used theoretical models based on the first Born approximation in its three-body formulation. We simulated the collisions between Ps and Cl- using ab initio binding energies and positronic wave functions at both the mean-field and correlated levels extrapolated to the complete basis set limit. The accuracy of these ab initio data was benchmarked on the PsF system with the existing highly accurate results, including the very recent quantum Monte Carlo results. We have investigated Ps excited states up to n = 4. The results suggest that the channel Ps(n = 2) is of particular interest for the production of PsCl in the ground state and shows that an accurate treatment of correlation effects (i.e., electron-electron and electron-positron correlations) leads to a significant change in the magnitude of the PsCl production cross section with respect to the mean-field level.

A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism.

This paper presents a rigorous state-specific multi-reference coupled cluster formulation of the method first proposed by Meller et al. [J. Chem. Phys. 104, 4068 (1996)]. Guess values of the amplitudes of the single and double excitations (the T operator) on the top of the references are extracted from the knowledge of the coefficients of the Multi-Reference Singles and Doubles Configuration Interaction (MR-CISD) matrix. The multiple parentage problem is solved by scaling these amplitudes from the interaction between the references and the singles and doubles. Then one proceeds to a dressing of the MR-CISD matrix under the effect of the triples and quadruples, the coefficients of which are estimated from the action of exp(T). This dressing follows the logic of the intermediate effective Hamiltonian formalism. The dressed MR-CISD matrix is diagonalized and the process is iterated to convergence. As a simplification, the coefficients of the triples and quadruples may in practice be calculated from the action of T(2) only, introducing 5th-order differences in the energies. The so-simplified method is tested on a series of benchmark systems from Complete Active Spaces (CASs) involving 2-6 active electrons up to bond breakings. The comparison with full configuration interaction results shows that the errors are of the order of a few millihartree, five times smaller than those of the CAS-CISD, and the deviation to strict separability is lower than 10 µ hartree. The method is totally uncontracted, parallelizable, and extremely flexible since it may be applied to selected MR and/or selected CISD. Some potential generalizations are briefly discussed.

Accurate nonrelativistic ground-state energies of 3d transition metal atoms.

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136, 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, |Ec|.

Experimental and numerical analysis of the influence of intramedullary nail position on the cut-out phenomenon.

BACKGROUND AND OBJECTIVE: Proximal femur fractures, colloquially known as hip fractures, are a common pathology with increasing incidence in the last years due to the enhanced ageing population. Regarding the extracapsular fracture, the treatment for this pathology consists of a fixation of the fragments using an osteosynthesis device, mainly the intramedullary nail. This repairing method implies several complications, which may include the failure of the fixation device, frequently occurring due to the "cut-out" mechanism. The present work focuses on the study of how the position of the cephalic screw, which should be fixed during surgery, affects the cut-out risk. Through experimental tests and numerical models some variables that can be critical for the cut-out phenomenon are analysed. METHODS: This study has been carried out through a numerical model based on the finite element method and experimental tests. The digital image correlation technique has been used in experimental tests to measure displacements on the femoral surface with the objective of numerical model validation. Some basic daily activities with different intramedullary nail positions have been analysed through the numerical model, considering variables that can induce the cut-out complication. RESULTS: The results show how the intramedullary nail position clearly influences the cut-out risk, showing that displacements in the upper, anterior and posterior direction increase the cut-out risk, while displacement in the lower direction endangers the intramedullary nail itself. Thus, the centred position is the one which reduces the cut-out risk. CONCLUSIONS: This work supposes an improvement in the knowledge of the cut-out phenomenon thanks to the combination of experimental testing and validated numerical models. The effects of different intramedullary nail positions in the femoral head are studied, including a novelty variable as torque, which is critical for the structural integrity of the fixation. The main conclusion of the work is the determination of the central intramedullary nail position as the most favourable one for decreasing the cut-out risk.

[Quality of home medication collection in the Emergency Department: reconciliation discrepancies]. / Calidad de la recogida de la medicación domiciliaria en urgencias: discrepancias en la conciliación.

INTRODUCTION: The objective of the study was to assess home medication data collected at the Emergency Department in a tertiary hospital. It also aimed to identify whether any possible deficiencies in this collection were translated as reconciliation errors on admission, to analyse and classify these data and identify the pharmacological groups involved. METHOD: A prospective observational study was carried out which analysed the pharmacotherapeutic data collected at the Emergency Department. Patients who were admitted to the Pneumology and Internal Medicine wards at the Miguel Servet University Hospital in Zaragoza were included. A list of the home drugs taken before the hospital stay was compiled, assessing whether the quality deficiencies in data collected in the emergency department translated as reconciliation errors at admission. Unjustified discrepancies were considered and classified in line with the criteria of the consensus document on terminology, classification and assessment of the drug reconciliation programmes for 2009. RESULTS: We included 136 patients, finding reconciliation errors in 86.8%. The total number of reconciliation errors found was 519. The most frequent types were: omitting a drug, missing dose information, missing administration frequency information. Almost 40% of the reconciliation errors found in the Internal Medicine ward were not resolved, which was double that of the Pneumology ward. Most discrepancies were found for the Digestive System and Metabolism group (24%). CONCLUSIONS: The percentage of patients that experienced reconciliation errors was high (86%), observing an important opportunity to improve at patient admission to the Emergency Department.

Experimental validation of finite elements model in hip fracture and its clinical applicability. / Validación experimental de un modelo de análisis de elementos finitos en fractura de cadera y su aplicabilidad clínica.

Fracture of the proximal extremity of the femur is the subject of research interest. The complexity of the bone framework and the structural inefficiency associated with ageing leave many variables yet to be understood from an experimental perspective. However, there is no clearly defined structural and biomechanical research model for hip fracture. The hypothesis of this paper is that it is possible to create a computational experimentation model that characterises the bone of the proximal extremity of the femur as a heterogeneous material from directly translating the mechanical parameters obtained from anatomical experimentation specimens. MATERIAL AND METHOD: An experimental paper comparing real experimentation on cadavers and a numerical model based on finite element analysis (FEA). The variables uses were: the start point of the fracture, propagation of the fracture, progressive load and maximum load until fracture. The real mechanical parameters obtained from the anatomical specimens were translated to the computational model based on the relationship between the Hounsfield units of the high resolution CAT scan and the bone mineral density of each virtual element, whereas the propagation of the fracture was modelled by the research team's own computational design, reducing the mechanical properties of the damaged elements as the fracture line advanced. RESULTS: The computational model was able to determine the start point of the fracture, with a slight tendency towards anatomical medialisation of this point compared to what happened experimentally. The degree of correlation was very high on comparing the real value of progressive deformation of the samples compared to that obtained by the computational model. Over 32 points analysed, a slope of 1.03 in lineal regression was obtained, with a relative error between the deformations of 16% and a Pearson's coefficient of R2=.99. The computational model slightly underestimated the maximum fracture load, with a relative error of approximately 10%. CONCLUSION: The FEA computational model developed by this multi-disciplinary research team could be considered, as a whole, a complete FEA model of the proximal extremity of the femur with future clinical applicability since it was able to simulate and imitate the biomechanical behaviour of human femurs contrasted with a traditional experimental model made from anatomical specimens. On this basis, qualitative and quantitative interactions can be assessed which consolidate it as a powerful computational experimentation test bench for the human proximal femur.

Effect of a new emulsifier containing sodium stearoyl-2-lactylate and carrageenan on the functionality of meat emulsion systems.

The emulsion capacity and stability of a new emulsifier containing sodium stearoyl lactylate plus iota carrageenan (SSL/iC) in comparison to caseinate and soy isolate was analysed. The emulsion capacity and stability of SSL/iC in oil/water (O/W) model system emulsions was higher than shown by caseinate and soy isolate. However, the O/W emulsion stability was negatively affected by sodium chloride addition, but positively affected by an increase in temperature. Meat batters were made with caseinate, soy isolate, and SSL/iC at the minimum concentration that showed a good performance (>75% stability) in the O/W emulsions. The emulsifier SSL/iC produced high cook yields and good stability when used in meat batters. However, the cooked meat batters containing SSL/iC showed texture characteristics highly detrimental to the sensory analysis. On the other hand, the addition of 2% potato starch reduced the differences in texture parameters among the samples made with the different emulsifiers.

[Diffuse normolipemic xanthoma planum]. / Xantoma plano difuso normolipémico.

We comment on the case of a 75-year-old woman whose dermatologic process had started 15 years before with the onset of xanthelasma on the lower eyelids which were surgically removed, recurring on the scar areas two months later. At the same time new lesions involved the forehead as well as the periorbital and malar regions. Some months later new yellow papular lesions appeared involving the neck, thorax, pelvis and extremities which grew eccentrically covering large areas. Five years later the lesions localized on the face and showed a progressive tendency to atrophy in their centers while those localized on the trunk showed an evolution to sclerosis of their central area. There was no mucosal involvement or ulceration in any of the xanthomatous lesions. The microscopic study revealed the existence of a dermal infiltrate formed by histiocyte foamy frothy cells and Touton cells, among which there were some lymphocytes, which occasionally adopted a perianexial, perineural and perivascular pattern but there were no signs of thrombosis or degenerative changes in the perilesional connective tissue. The study by chromatography of the lipid composition of the pathologic skin revealed an increase in cholesterol esters. The laboratory exams as well as the general physical examination performed every six months for a period of 15 years' time were always normal except for a moderate elevation of ESR which persisted throughout the process.(ABSTRACT TRUNCATED AT 250 WORDS)

In vivo studies on the anti-inflammatory activity of pachymic and dehydrotumulosic acids.

Pachymic and dehydrotumulosic acids were studied in different models of acute and chronic inflammation. They proved to be active in most of the methods applied. None of them were active against arachidonic acid-induced ear edema. Dehydrotumulosic acid significantly diminished the mouse ear edema induced by ethyl phenylpropiolate, while pachymic acid was ineffective. When the putative corticoid-like mechanism of both compounds was explored, pachymic acid activity was partially abolished by the glucocorticoid receptor antagonist progesterone, but dehydrotumulosic acid activity was not affected. In vivo experiments demonstrated the inhibition by both principles of the phospholipase A2 (PLA2)-induced extravasation. The previous report on the effects of both compounds in vitro against PLA2, together with the present in vivo results, support the idea that the inhibition of this enzyme probably constitutes their main mechanism of action.