Effects of Model Protein Environments on the Dynamics of Proton Wires

The multiconfigurational molecular dynamics with quantum transitions (MC-MDQT) method is utilized to study the impact of model protein environments on the dynamics of proton wires. The MC-MDQT method allows the realtime nonequilibrium quantum dynamical simulation of proton transport along water chains and provides a framework for analyzing the detailed dynamical mechanisms of these multiple proton transfer reactions. In this paper, the protein environment is modeled by applying structural restraints to the oxygen atoms of the chain, by applying external electric fields, and by including solvating water molecules hydrogen-bonded to the ends of the water chain. Our simulations illustrate that the protein environment could strongly impact the dynamics of proton wires through a combination of structural restraints, fluctuating electric fields, solvation, and hydrogen bonding. Our simulations also indicate that quantum effects such as hydrogen tunneling and nonadiabatic transitions play a significant role under certain nonequilibrium conditions.     

Some thermodynamic and kinetic properties of the system PETG-CO2, and morphological characteristics of the CO2-blown PETG foams

The solubility of CO₂ in PETG, a glycol-modified PET, was measured at different temperatures and over a broad pressure range, and diffusion coefficients were derived at the corresponding conditions. The solubility of CO₂ is quits high. For example, almost 15 wt% CO₂ can be dissolved in PETG at 35°C and 6.0 MPa. Consequently, CO₂ is good blowing agent for PETG. Cellular foams in the density range of about 0.04 to 1.2 g/cm³ and diameters in the range of about 10 to 150 µm were produced. The foam density and the cell size were found to depend on the foaming temperature and time, with larger cells obtained at higher temperatures or when the sample was foamed for a longer time. The foam density decreased with an increase in the foaming temperature to about 90°C, beyond which the density tended to increase slightly due to the cell collapse or coalescence. The density reduction also depended on the pressure at which the polymer was saturated with CO₂; the higher the saturating pressure at a given temperature, the greater the density reduction.     

Desalination and water security in the US–Mexico border region: assessing the social,environmental and political impacts

In the western US–Mexico border region, both countries’ authorities look to desalination as a means to meet increased demands for dwindling supplies. In addition to several existing or planned desalination plants, plans exist to develop projects along Mexico’s coasts to convert seawater into freshwater primarily for conveyance and consumption in the United States. Even though desalination systems have the potential to increase water supply in the region, there are associated consequences, costs and constraints. To understand the impacts of such binational desalination systems, this paper assesses, through a water-security framework, the case of a proposed desalination plant on the Upper Gulf of California. The analysis suggests that for binational desalination systems, there are several key areas of impact against which the benefits of increased water supply must be weighed.     

Sulfamethazine water medication pharmacokinetics and contamination in a commercial pig production unit

Sulfamethazine is often used to treat disease in the swine industry. Sulfamethazine is available as water or feed medication and historically (over the past 40 years) has been associated with residue violations in both the United States and Europe. Despite sulfamethazine's approval for use as a water medication, little research on the pharmacokinetics of the water formulation is available. Therefore, a pilot study was performed to determine the plasma levels of an approved sulfamethazine water medication. Plasma levels in pigs treated with an oral bolus (250 mg/kg), which is equivalent to the total drug consumed within a 24-h period, achieved therapeutic concentrations (50 microg/ml). Noncompartmental-based pharmacokinetic model parameters for clearance, half-life, and volume of distribution were consistent with previously published values in swine. However, the above treatment resulted in exposure of pen mates to sulfamethazine at levels currently above tolerance (0.1 ppm). Using a physiologically based pharmacokinetic model, the treatment dose simulation was compared with observed plasma levels of treated pigs. Flexibility of the physiologically based pharmacokinetic model also allowed simulation of control-pig plasma levels to estimate contamination exposure. A simulated exposure to 0.15 mg/kg twice within approximately 8 h resulted in detectable levels of sulfamethazine in the control pigs. After initial exposure, a much lower dose of 0.059 mg/kg maintained the contamination levels above tolerance for at least 3 days. These results are of concern for producers and veterinarians, because in commercial farms, the entire barn is often treated,and environmental contamination could result in residues of an unknown duration.     

Are staff management practices and inspection risk ratings associated with foodborne disease outbreaks in the catering industry in England and Wales?

Despite structured enforcement of food hygiene requirements known to prevent foodborne disease outbreaks, catering businesses continue to be the most common setting for outbreaks in the United Kingdom. In a matched case control study of catering businesses, 148 businesses associated with outbreaks were compared with 148 control businesses. Hazard analysis critical control point systems and/or formal food hygiene training qualifications were not protective. Food hygiene inspection scores were not useful in predicting which catering businesses were associated with outbreaks. Businesses associated with outbreaks were more likely to be larger small and medium-sized enterprises (SMEs) or to serve Chinese cuisine and less likely to have the owner or manager working in the kitchen, but when size of the SME was taken into account these two differences were no longer significant. In larger businesses, case businesses were more likely to be hotels and were more commonly associated with viral foodborne outbreaks, but there was no explanation within the data for this association.     

CATALYTIC CRACKING OF RESIDUAL PETROLEUM FRACTIONS

ABSTRACT

Arabian Light crude oil vacuum bottoms has been fractionated into five high-boiling fractions by wiped film evaporation, and the fractions subjected to catalytic cracking in a fixed-fluidized bed using a commercial equilibrium cracking catalyst. Density, aromaticity, and heteroatom content generally increased with boiling point, as did metals content except for vanadium and iron which demonstrated possible bimodal distributions. The cracking response of these fractions showed increasing yields of dry gas and coke, with decreasing gasoline yields, as a function of increasing apparent boiling point as would normally be expected. Surprisingly, however, local maxima were observed for wet gas yield and total conversion, with local minima for cycle oil and slurry yields, in the region of the 1200–1263°F (650–680°C) middle fraction. All fractions showed significant response to cracking, with coke yields generally being the only negative factor observed.     

Do emerging markets matter in the world oil pricing system? Evidence of imported crude by China and India

This paper provides empirical evidence on the changing structure of world oil price system by identifying an additional driver-emerging market factor. We choose China and India as a representative of emerging markets to examine if the quantity of crude oil imported by China and India is significant in the existing oil pricing system (Kaufmann et al., 2004). Our data starts from January 2002 and ends in March 2010, which includes the oil shock of 2007–2008. We utilize cointegration and error correction model framework developed by Engle–Granger (1987) and Gregory–Hansen (1996) in the analysis. Our results indicate that demand from emerging markets has become a significant factor in the world oil pricing system since 2003. This result is significant as it lends empirical support to the widely held conjecture that the oil shock of 2007–2008 is a demand-led shock (Hamilton, 2009). Our result also has significant policy implications that go beyond the oil shock. The emerging market factor is there to stay and reflects the changing power between emerging and developed economies in the world economic system as a result of decades of fast economic development in the former. It will certainly influence policy issues related to oil and beyond.     

Evaluation and testing of analytical methods for cyanide species in municipal and industrial contaminated waters

Total cyanide analysis by distillation is used most commonly to assess cyanide content of water samples. This manual method is robust but slow and provides no information about cyanide speciation, a significant limitation in that cyanide species have substantially different toxicity characteristics. Seven alternative methods for the analysis of cyanide species or groups of species were evaluated in reagent water and five different contaminated water matrices, including five species-specific methods--weak acid dissociable (WAD) cyanide, free cyanide by microdiffusion, available cyanide, automated WAD cyanide by thin film distillation, metal cyanides by ion chromatography--and two automated techniques for total cyanide--total cyanide bythin film distillation and total cyanide by low-power UV digestion. The species-specific cyanide analytical techniques achieved low, ppb-level detection limits and exhibited satisfactory accuracy and precision for most contaminated waters. Analysis of low concentrations of cyanide species in raw wastewater was problematical for the available cyanide and ion chromatography methods, which experienced significant interference problems and/or low recoveries. There was recovery of significant diffusible cyanide in microdiffusion tests with nickel-cyanide-spiked samples, reflecting dissociation of this weak metal-cyanide complex during the test and demonstrating that the test can recover some fraction of WAD cyanide in addition to free cyanide. The automated total cyanide methods, which involve UV digestion, achieved low detection limits for most waters but exhibited low recoveries for some waters.     

Antimicrobial-resistant Salmonella serovars isolated from imported foods

A total of 187 Salmonella isolates representing 82 serotypes recovered from 4072 imported foods in the year 2000 by the U.S. Food and Drug Administration field laboratories were tested for their susceptibility to 17 antimicrobials of human and veterinary importance. Fifteen (8%) isolates were resistant to at least one antimicrobial, and five (2.7%) were resistant to three or more antimicrobials. Most of the isolates (n=9) exhibited resistance to tetracycline. Four isolates from catfish or tilapia from Taiwan or Thailand also demonstrated resistance to nalidixic acid. These nalidixic acid-resistant Salmonella isolates possessed a point mutation at the Ser83 or Asp87 position in DNA gryase, resulting in amino acid substitutions to phenylalanine, tyrosine, or asparagine. One Salmonella Derby isolated from frozen anchovies imported from Cambodia was resistant to six antimicrobials including ampicillin, amoxicillin/clavulanic acid, chloramphenicol, sulfamethoxazole, tetracycline, and trimethoprim/sulfamethoxazole. Of seven isolates displaying resistance to sulfonamides, only one S. Derby and one Salmonella Agona contained class 1 integrons that were further shown to possess the aadA and pse-1 genes conferring resistance to streptomycin and ampicillin, respectively. This study indicates that antimicrobial-resistant Salmonella are present in imported foods, primarily of seafood origin, and stresses the need for continued surveillance of foodborne zoonotic bacterial pathogens from imported foods entering the United States.     

Assessing environmental change through chemical-sediment chronologies from inland lakes

This paper examines the hypothesis that the spatial pattern of metal accumulation rates in inland lake sediments provides insight into the causes of the historical and continued loadings of contaminants to the environment. To address this, copper and lead accumulation rates in the Great Lakes' watershed were studied. A multi‐element approach was used, in which many non‐toxic chemicals were measured along with the toxic chemicals of interest, rather than a target‐specific approach. The multi‐element approach also allowed for assessing the environmental state of the lake with respect to its surrounding watershed. Sediment cores were collected from the deepest portion of five Michigan inland lakes, sectioned, metals extracted by nitric acid, microwave digestion and leachates analysed for 26 metals using an inductively coupled, plasma, mass spectrometer with hexapole technology. Sedimentation rates, ages and focusing factors were calculated via ²¹⁰Pb. Dasymetric mapping was used to estimate population distributions in lake watersheds. Watershed area was estimated from digital elevation data using Arc/INFO (ESRI, Redlands, California). The data show that as loadings from dominant (regional) sources decrease (e.g. atmospheric deposition in the case of lead), new patterns provide insight into causes for continued contaminant loadings (e.g. population density). The data also show the universal response of the watersheds to the onset of the anthropogenic loadings of lead but not that of copper. Individual watersheds had different onset times for anthropogenic copper loadings. Recent lead loadings to the environment can be related to population density, and those of copper reflect, in part, a spatial pattern that is similar to the regional pattern for lead during the mid‐1970s. As this pattern for lead could be related to a regional gradient of lead concentrations in atmospheric deposition, the same relation cannot be made for copper. The cause for this spatial pattern for copper is not clear.