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  • 1
    Unknown
    Berlin, Heidelberg : Springer
    Keywords: Chemistry ; Chemistry, Organic ; Chemistry, Physical organic ; Chemistry, inorganic
    ISBN: 9783540314981
    Language: English
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  • 2
    Unknown
    Berlin, Heidelberg : Springer
    Keywords: Chemistry ; Chemistry, Organic ; Chemistry, Physical organic ; Chemistry, inorganic
    ISBN: 9783540324119
    Language: English
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7312-7329 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the thermodynamic behavior of quantum many-body systems using several methods based on classical calculations. These approaches are compared for the melting of Lennard-Jones (LJ) clusters, where path-integral Monte Carlo (PIMC) results are also available. First, we examine two quasiclassical approaches where the classical potential is replaced by effective potentials accounting for quantum corrections of low order in (h-dash-bar). Of the Wigner–Kirkwood and Feynman–Hibbs effective potentials, only the latter is found to be in quantitative agreement with quantum simulations. However, both potentials fail to describe even qualitatively the low-temperature regime, where quantum effects are strong. Our second approach is based on the harmonic superposition approximation, but with explicit quantum oscillators. In its basic form, this approach is in good qualitative agreement with PIMC results, and becomes more accurate at low temperatures. By including anharmonic corrections in the form of temperature-dependent frequency shifts, the agreement between the quantum superposition and the PIMC results becomes quantitative for the caloric curve of neon clusters. The superposition method is then applied to larger clusters to study the influence of quantum delocalization on the melting and premelting of LJ19, LJ31, LJ38, and LJ55. The quantum character strongly affects the thermodynamics via changes in the ground state structure due to increasing zero-point energies. Finally, we focus on the lowest temperature range, and we estimate the Debye temperatures of argon clusters and their size variation. A strong sensitivity to the cluster structure is found, especially when many surface atoms reorganize as in the anti-Mackay/Mackay transition. In the large size regime, the Debye temperature smoothly rises to its bulk limit, but still depends slightly on the growth sequence considered. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 9627-9636 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have systematically investigated the effect of anharmonicity on the equilibrium properties of systems with a complex potential energy surface. Anharmonicities are modeled by the temperature dependence of the harmonic frequencies {νi} near a stationary point of the PES. The low-temperature behavior is described by a simple thermal expansion ν(i)(β)=ν0(i)[1−α1(i)/β+α2(i)/2β2+(centered ellipsis)], where the coefficients {αj(i)} are obtained from perturbation theory. Using a simple diagrammatic representation, we give the complete expressions for the first two coefficients α1 and α2 in terms of derivatives of the potential. This approach is illustrated for the example of a bulk Lennard-Jones system of 32 particles, in both the solid and the liquid states. We also determine the anharmonic frequencies from reversible-scaling Monte Carlo simulations, which appear particularly well suited to this problem. As an example, we have studied a model biopolymer that exhibits significant first and second order anharmonicities. To show the importance of treating anharmonicities properly, we have calculated the caloric curve (heat capacity) of the quantum Ne13 cluster in both the classical and quantum regimes. For this calculation we have used a superposition approximation and exact anharmonic classical corrections to second order in perturbation theory. When every vibrational mode of each inherent structure is treated separately, we find good agreement between our results and previous quantum Monte Carlo calculations.© 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Water and environment journal 11 (1997), S. 0 
    ISSN: 1747-6593
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Instances of rapid failure of copper-pipe plumbing in potable-water systems installed in large municipal buildings have led to a review of the use of alternative materials including stainless steel. This paper reports the findings of an in-situ study which investigated biofilm development on types 304 and 316 stainless-steel piping in a filtered and unfiltered, hot and cold-water supply system installed in a large public building in the west of Scotland. This building had experienced severe corrosion problems with copper pipework.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1460-1476 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We employ an order parameter approach to investigate melting in clusters bound by the Lennard-Jones potential containing 13, 55, and 147 atoms. We find well-defined Landau free energy barriers between solidlike and liquidlike states for the two larger clusters. A barrier is also revealed in an approximate analytical calculation using only information derived from the potential energy surface. For the two smaller clusters the order parameters are calculated for a large number of local minima. This helps us to interpret the Landau free energy calculations and to comment upon the suitability of the various order parameters for the cluster melting process. Systematic quenching offers us further insight into melting events for the 55-atom cluster. Finally, we elaborate further upon the relationships between S-bends and probability distributions in different ensembles.
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  • 7
    ISSN: 1095-8649
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: Year-class strength in northern populations of smallmouth bass is strongly influenced by winter starvation of young-of-the-year. We examined starvation among young bass under both winter and summer light and temperature conditions. During starvation, body condition declines to a specific level and then the fish dies. Body condition at death is a well defined function of body size that remains relatively constant over a wide range of environmental conditions. Starvation rate varies systematically with body size, temperature, pH and water hardness. Available stored energy increases more rapidly with body size than starvation rate. Therefore, lifetime under starvation conditions tends to increase with increasing body size. The Q10 for starvation rate over the temperature range 2.5-8° C is 2.2. Starvation rate increases as pH declines from 7.0-4.9: the rate at pH 4.9 is ∼ 1.25 times the rate at pH 7 Starvation rate decreases as Ca concentration increases from 1 mgl−1 to 80mgl−1: the rate at 80 mg Ca 1−1 is ∼0.80 times the rate at 1 mgl−1.
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Journal of industrial microbiology and biotechnology 22 (1999), S. 152-159 
    ISSN: 1476-5535
    Keywords: Keywords: biofilms; potable water; flow rate; stainless steel
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: There is considerable interest in both Europe and the USA in the effects of microbiological fouling on stainless steels in potable water. However, little is known about the formation and effects of biofilms, on stainless steel in potable water environments, particularly in turbulent flow regimes. Results are presented on the development of biofilms on stainless steel grades 304 and 316 after exposure to potable water at velocities of 0.32, 0.96 and 1.75 m s−1. Cell counts on slides of stainless steel grades 304 and 316 with both 2B (smooth) and 2D (rough) finishes showed viable and total cell counts were higher at the higher flow rates of 0.96 and 1.75 m s−1, compared to a flow rate of 0.32 m s−1. Extracellular polysaccharide levels were not significantly different (P〈 0.05) between each flow rate on all stainless steel surfaces studied. higher levels were found at the higher water velocities. the biofilm attached to stainless steel was comprised of a mixed bacterial flora including Acinetobacter sp, Pseudomonas spp, Methylobacterium sp, and Corynebacterium/Arthrobacter spp. Epifluorescence microscopy provided evidence of rod-shaped bacteria and the formation of stands, possibly of extracellular material attached to stainless steel at high flow rates but not at low flow rates.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Water, air & soil pollution 30 (1986), S. 601-609 
    ISSN: 1573-2932
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Survey data from approximately 2,900 Ontario lakes were used to examine the distribution of 12 fish species with respect to lake pH. Yellow perch (Perca flavescens), white sucker (Catostomus commersoni), brook trout (Salvelinus fontinalis), pumpkinseed (Lepomis gibbosus), fathead minnow (Pimephales promelas) and redbelly dace (Phoxinus eos) proved to be tolerant of low pH (pH 〈6.4). Lake trout (Salvelinus namaycush), common shiner (Notropis cornutus), blacknose shiner (Notropis heterolepis), lake whitefish (Coregonus clupeaformis), walleye (Stizostedion vitreum vitreum) and northern pike (Esox lucius) showed limited distribution in low pH lakes (pH 〈6.4). The limited distribution of lake whitefish and northern pike likely relates to zoogeographic factors rather than their intolerance to low pH. Lake trout and common shiner occur in lakes susceptible to, and receiving high loadings of acidic deposition. However, without historical data, we cannot determine if their decreased distribution in low pH systems is due to intolerance to low pH.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Water, air & soil pollution 31 (1986), S. 551-567 
    ISSN: 1573-2932
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Data defining the major ion chemistry of lakes located in eastern Canada have been compiled for the purpose of evaluating the current status of surface water quality in relation to acidic deposition. A companion paper for lakes in the eastern United States (i.e. Part II, Linthurst et al., 1986) has been prepared also. Data sources in Canada included the National Inventory Survey, the Ontario Lake Sensitivity data set, and the National Aquatic Data base which provided an overall data base of approximately 5700 lakes. Only recently collected data (largely 1980 or later) were used in the analysis. Frequency distribution statistics were obtained for pH, acid neutralizing capacity (ANC), SO4 and organic anion (A−) concentrations. Acidic and low ANC waters in eastern Canada occur in a pattern explained by a combination of biogeochemical factors and atmospheric deposition. Nova Scotia contained the highest proportion of acidic and ultralow ANC lakes of any region surveyed in eastern North America; since this region receives approximately 20 kg.ha−1.yr−1 wet SO4 deposition, the proposed target loading may be too high to protect the highly sensitive waters of Maritime Canada. Compared to the rest of eastern Canada, lakes in Ontario have relatively high ANCs due to the influence of CaCO3 contained in the glacial till of the area. Variation in the SO4 concentration of lakes approximately follows expected gradients in wet SO4 deposition. Naturally occurring organic acids do not play a dominating role in the acidification of eastern Canadian lakes.
    Type of Medium: Electronic Resource
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