Theoretical studies of the energetics and dynamics of chemical reactions

Computational studies of basic chemical processes not only provide numbers for comparison with experiment or for use in modeling complex chemical phenomena such as combustion, but also provide insight into the fundamental factors that govern molecular structure and change which cannot be obtained from experiment alone. We summarize the results of three case studies, on HCO, OH + H(2), and O + C(2)H(2), which illustrate the range of problems that can be addressed by using modern theoretical techniques. In all cases, the potential energy surfaces were characterized by using ab initio electronic structure methods. Collisions between molecules leading to reaction or energy transer were described with quantum dynamical methods (HCO), classical trajectory techniques (HCO and OH + H(2)), and statistical methods (HCO, OH + H(2), and O + C(2)H(2)). We can anticipate dramatic increases in the scope of this work as new generations of computers are introduced and as new chemistry software is developed to exploit these computers.     

Respiratory function and pulmonary lesions in pigs infected with porcine reproductive and respiratory syndrome virus

Pulmonary dysfunction was evaluated in pigs infected with porcine reproductive and respiratory syndrome virus (PRRSV, isolate VR-2332) and compared to clinical and pathological findings. Infected pigs developed fever, reduced appetite, respiratory distress and dullness at 9 days post-inoculation (dpi). Non-invasive pulmonary function tests using impulse oscillometry and rebreathing of test gases (He, CO) revealed peripheral airway obstruction, reduced lung compliance and reduced lung CO-transfer factor. PRRSV-induced pulmonary dysfunction was most marked at 9–18 dpi and was accompanied by a significantly increased respiratory rate and decreased tidal volume. Expiration was affected more than inspiration. On histopathological examination, multifocal areas of interstitial pneumonia (more severe and extensive at 10 dpi than 21 dpi) were identified as a possible structural basis for reduced lung compliance and gas exchange disturbances.     

Persistence of Gunnison’s prairie dog colonies in Arizona, USA

Although the five species of prairie dogs (Cynomys spp.) are recognized as important components of grassland ecosystems in western North America, they have experienced major population declines due to poisoning, outbreaks of sylvatic plague, recreational shooting, and habitat conversion. From May 2000 to October 2001, we investigated 270 colonies of Gunnison’s prairie dog (Cynomys gunnisoni) in Arizona. Because these colonies were classified as active in previous surveys (1987, 1990-1994, 1998), we were able to examine their persistence. Most (70%) of the colonies became inactive between the initial and recent surveys, with colony extinctions spanning our study area. Colony persistence was positively associated with the persistence of the nearest neighboring colony but was not associated with major vegetation type, distance to nearest neighboring colony, or initial size of the colony. The amount of area occupied by individual colonies varied between surveys, sometimes dramatically. We found little evidence that the reduction in active colonies was due to poisoning, recreational shooting, or habitat conversion. Rather, direct and indirect evidence suggest plague is the primary factor negatively impacting Gunnison’s prairie dog populations in Arizona. Currently, there is no way to control or prevent plague outbreaks in Gunnison’s prairie dog populations. To mitigate the effects of localized plague outbreaks on the overall population of this species, we suggest that Gunnison’s prairie dog be reintroduced to public lands throughout its historical range.     

Surface functional properties of native, acid-treated, and reduced soy glycinin. 2. Emulsifying properties

Emulsifying properties of native and chemically modified soy glycinins were studied. The influence of ionic strength, protein sample composition and concentration, and assay conditions on the flocculation-creaming process and coalescence resistance was analyzed. Differences in these emulsifying properties were exhibited by native glycinins, which have a variable content of 4S, 11S, and 15S forms. Structure and functionality of native glycinin were modified by means of combined treatments: mild acidic treatments without heating or with heating at variable time and with or without disulfide bonds reduction. Modified glycinins presented different degrees of deamidation, surface hydrophobicity, and molecular mass. A slight enhancement of emulsifying stability at moderated deamidation degrees was observed. In different protein samples, a positive relationship between the flocculation-creaming rate constant and equilibrium oil volume fraction of emulsions with surface hydrophobicity was detected. A remarkable difference was observed between reduced and nonreduced samples, mainly with respect to behavior at low or high ionic strength.     

Centimeter-scale variability in the chemistry of convective rains

A standard National Atmospheric Deposition Program (NADP) rain collection bucket was sectioned with 220 test tubes of 1.5 cm diameter. Eleven rains from thunderstorms were collected. Analyses were made for Ca, Na and K concentrations in the test tube liquids. The relative standard deviation (RSD), after correction for the analytical RSD, was 0 to 15% for Ca, 0 to 24% for Na, and 0 to 17% for K. Analytical RSD for Ca, Na and K determined from standards were, respectively, 5.4, 6.6 and 12%. Calculations indicate that the difference of 2 to 3 giant nuclei per test tube of calcite (Ca), sea salt (Na) and clay (K) would account for these different RSDs. Concentration ranges in the rains varied from 0.14 to 2.95 mg L^?1 for Ca, 0.024 to 0.23 mg L^?1 for Na, and 0.014 to 0.064 mg L^?1 for K. The area between the test tubes which was 40% of the total collector area provided a bottom sample which on average agreed within 1.3% of the average value of the test tubes.     

Surface functional properties of native, acid-treated, and reduced soy glycinin. 1. Foaming properties

Foaming properties of native and chemically modified glycinin were evaluated. Effects of ionic strength and glycinin composition and concentration on foam formation and stabilization were studied. Glycinin was modified by means of combined treatments: cold or hot acidic treatments, with or without later disulfide bridges reduction. Modified proteins obtained from glycinin present different degrees of dissociation, deamidation, and as consequence, varied surface hydrophobicity and molecular size. Parameters of forming and stabilizing of foam were correlated with both deamidation and dissociation degrees of modified and native glycinin samples. A positive relationship was observed between surface behavior and foaming properties of different protein species. Results show that dissociation, deamidation, and reduction have produced structural changes on glycinin (increased surface hydrophobicity, increased net charge, decreased molecular size) which enhance the adsorption and anchorage of proteins at the air-water interface and, consequently, improve the foam forming and stabilizing capacities.     

Pinch-induced behavioral inhibition ('clipnosis') in domestic cats

Research has documented immobilization of rodents, rabbits, guinea pigs and dogs by mechanical means, typically using neck clips or inversion ('animal hypnosis'). In contrast, only a few studies of mechanical immobilization of cats are available, although some success has been reported in the literature. Domestic cats may be effectively immobilized by clips placed along the animal's dorsum. We use the term 'pinch-induced behavioral inhibition' (PIBI) for this behavior because it describes both the method and the response, while avoiding the more anthropomorphic term 'hypnosis'. We investigated the effectiveness of PIBI and its neurological and habituation effects in healthy cats and cats with idiopathic cystitis (IC). Although not all cats were susceptible to PIBI and effectiveness varied among individuals, PIBI was useful for gentle restraint in most cats.     

The effect of feeding commercial diets on the development of juvenile crucian carp (Carassius carassius,L.). Part 1: Skeletal deformations

The crucian carp (Carassius carassius, L.) is a cyprinid freshwater species, whose wild‐living populations have decreased in recent years due to an increasing competition of invasive species. Several initiatives were launched, attempting to reintroduce this fish back into its native open waters, which requires the use of crucian carp fry grown under controlled conditions. However, the use of popular commercial diets results in severe developmental abnormalities. The aim of this study was to analyse the impact of feeding natural feed (Chironomidae sp. larvae) or two popular commercial diets on the skeletal development of crucian carp juveniles. Whole‐mount staining and histological methods were used in the study. Skeletal tissues of fish fed both commercial diets were demineralized and displayed a variety of deformities, such as abnormal vertebral spines and vertebral fusion, as well as a new type of deformation, which involved the action of dorsal fin pterygiophores upon the spine. Finally, a novel analytical method was proposed, which utilizes LA‐ICP‐MS for the estimation of bone mineralization. The study proved that basic commercial diets are inadequate for the rearing of crucian carp juveniles.     

Spatial and non-spatial risk factors associated with cage-level distribution of infectious salmon anaemia at three Atlantic salmon, Salmo salar L., farms in Maine, USA

The distribution of infectious salmon anaemia (ISA) was examined among 80 cages from three Atlantic salmon grow-out farms in Maine, USA that were stocked with smolts from a single hatchery. Cage-level disease was broadly defined as one or more moribund fish testing positive for infectious salmon anaemia virus (ISAV) by RT-PCR and a second confirmatory test (IFAT, culture or genotype sequence). Spatio-temporal and cage-level risks were explored using logistic regression and survival analysis. Non-spatial risk factors associated with ISA, or shortened survival time to disease, included increased predation, trucking company choice for smolt transfers, a finely-sedimented benthic substrate, and smaller average size of smolts at stocking. Univariable analysis identified the time-dependent spatial factor 'adjacency to newly infected cages' to be predictive of new infection in neighbouring cages 11-12 weeks later. However, none of the spatial factors, or their lags retained relevance in multiple-variable models. The results suggest a diffuse distribution of virus exposure throughout infected sites, with host-susceptibility factors probably influencing disease manifestation in individual cages. The narrow focus of the current study may limit application of the findings to other sites and year-classes. However, these data support the relevance of husbandry efforts to optimize fish health in regions affected by ISAV.