Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" '

The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges in Solids [J. Comput. Chem.. doi: 10.1002/jcc.23088]. It is shown that the use of pseudo-valence charges is sufficient to retrieve the full all-electron Hirshfeld-I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over $200$ atoms, underlining the relatively low cost for large systems. A number of theoretical issues is formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on "expectations" for atomic charges.Comment: 7 pages, 2 Tables, 2 figure

Extending Hirshfeld-I to bulk and periodic materials

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudo-potential based charge density distributions, and it is shown that high quality results are obtained for both molecules and solids, such as ceria, diamond, and graphite. The use of such grids makes the implementation independent of the solid state or quantum chemical code used for studying the system. The extension described here allows for easy calculation of atomic charges and charge transfer in periodic and bulk systems.Comment: 11 pages, 4 Tables, 5 Figures, pre-referee draft only, much extended post referee version only available at publishe

Health advantages of transition to batch management system in farrow-to-finish pig herds

Sow batch management systems have become more popular due to advantages in labour planning, piglet batch sizes, all-in all-out practices and health management. The present study investigated the potential health advantages of 10 selected farrow-to-finish pig herds before and after transition from a one week batch management system to a four or five week batch management system. Five different animal categories (gilts, sows, piglets, growers and finishers) were sampled at three time points (T0, T1 and T2) before and after transition to a four or five week batch management system. Different matrices of the animals were collected: blood, nasal swabs and faeces. Several economically important diseases were monitored through serology: Lawsonia intracellularis, Porcine Reproductive and Respiratory Syndrome virus (PRRSv), Mycoplasma hyopneumoniae, Actinobacillus pleuropneurnoniae; and PCR-testing: Pasteurella multocida dermonecrotic toxin (DNT) and Brachyspira species, especially the major pathogenic Brachyspira hyodysenteriae. Following serological analysis, the percentage of positive animals per category and sampling occasion were calculated. Health improvement based on serology was defined as the reduction in the percentage of positive animals for a specific disease in a specified animal category. All samples were negative for P. multocida DNT and B. hyodysenteriae. Little to no improvement could be observed for PRRSv. For L. intracellularis an improvement could be observed in piglets (71%) and growers (56%; P < 0.05). For both of the respiratory pathogens, M. hyopneumoniae and A. pleuropneumoniae, significant improvement was observed in finishers (34 and 24%, respectively). In growers, only M. hyopneumoniae showed a significant improvement (34%). In conclusion, the transition from a one week batch management system to a four or five week batch management system in the present herds resulted in a reduction of the percentage of seropositive animals for three of the monitored economically important diseases: L. intracellularis, M. hyopneumoniae and A. pleuropneumoniae

Tuning of CeO2_2 buffer layers for coated superconductors through doping

The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the differences in thermal expansion or differences in lattice parameters between the CeO$_2$ buffer layer and the substrate. In this article, we study, by means of \textit{ab initio} density functional theory calculations, the influence of group IV doping elements on the lattice parameter and bulk modulus of CeO$_2$. Vegard's law behavior is found for the lattice parameter in systems without oxygen vacancies, and the Shannon crystal radii for the doping elements are retrieved from the lattice expansions. We show that the lattice parameter of the doped CeO$_2$ can be matched to that of the La$_2$Zr$_2$O$_7$ coated NiW substrate substrate for dopant concentrations of about $5\%$, and that bulk modulus matching is either not possible or would require extreme doping concentrations.Comment: 5 pages, 1 table, 2 figures, EMRS 2011 Fall meeting symposium on Stress, structure and stoichiometry effects on nanomaterial

Serosurvey for viruses associated with reproductive failure in newly introduced gilts and in multiparous sows in Belgian sow herds

A serosurvey for viruses associated with reproductive disorders was conducted in 25 conventional Belgian farms. Serum antibody titers for porcine reproductive and respiratory syndrome virus (PRRSV), porcine circovirus type 2 (PCV2), porcine parvovirus (PPV), porcine enteroviruses (PEV) and swine influenza viruses (SIV) were determined in gilts and sows. All the animals were seropositive for PCV2 and >95% were seropositive for all 4 embryopathogenic PEV serotypes. Consequently, special preventive measures appear to be unnecessary for these viruses. In I farm, non-vaccinated gilts were found to run a risk of developing PPV-induced reproductive disorders. Vaccination against PPV could exclude this risk. In 10 farms, gilts seronegative for one or more specific SIV subtypes were introduced into a herd that had previously been infected with the same subtypes. Vaccination of gilts against SIV may prevent reproductive disorders in gilts and respiratory problems in their offspring. In I farm, newly purchased gilts that were possibly shedding PRRSV were introduced into a PRRSV seronegative sow herd. Serological screening prior to purchase or vaccination of the sows could have resolved this dangerous situation

Prevalence of Chlamydia abortus in Belgian ruminants

Chlamydia (C.) abortus enzootic abortion still remains the most common cause of reproductive failure in sheep-breeding countries all over the world. Chlamydia abortus in cattle is predominantly associated with genital tract disease and mastitis. In this study, Belgian sheep (n=958), goats (n=48) and cattle (n=1849) were examined, using the ID Screen (TM) Chlamydia abortus indirect multi-species antibody ELISA. In the sheep, the highest prevalence rate was found in Limburg (4.05%). The animals of Antwerp, Brabant and Liege tested negative. The prevalence in the remaining five regions was low (0.24% to 2.74%). Of the nine goat herds, only one herd in Luxembourg was seropositive. In cattle, the highest prevalence rate was found in Walloon Brabant (4.23%). The animals of Limburg and Namur tested negative. The prevalence rate in the remaining seven regions ranged between 0.39% and 4.02%