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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surfaces of the propane dimer (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1303-1312 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy surface of a model propane dimer was systematically mapped with quantum chemical calculations. The calculations included approximately 12 separation distances between the monomers for each of 121 different relative geometries, or 1487 different configurations. The generated potential energy map reveals that the most attractive interactions are those having a maximum number of close contacts between carbon and hydrogen. The potential well depth of the most attractive orientation found was −1.625 kcal mol−1. The complete ab initio energy surface was fitted to a simple model consisting of pairwise-additive interatomic potentials, each modeled with a modified Morse function of interatomic distance. The resultant model accurately represents the entire propane dimer ab initio energy surface. The efficacy of the generated parameter set was tested with previously published ethane dimer energies and propane routes not included in fitting. The new parameter set is consistent with these results indicating a high level of transferability for the interatomic C–H, C–C, and H–H potentials obtained. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1428339
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  • 2
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    Shipborne nutrient dynamics and impact on the eutrophication in the Baltic Sea (2019)
    Elsevier
    In:  Science of The Total Environment, 671 . pp. 189-207.
    Details
    Publication Date: 2022-01-31
    Description: The Baltic Sea is a severely eutrophicated sea-area where intense shipping as an additional nutrient source is a potential contributor to changes in the ecosystem. The impact of the two most important shipborne nutrients, nitrogen and phosphorus, on the overall nutrient-phytoplankton-oxygen dynamics in the Baltic Sea was determined by using the coupled physical and biogeochemical model system General Estuarine Transport Model–Ecological Regional Ocean Model (GETM-ERGOM) in a cascade with the Ship Traffic Emission Assessment Model (STEAM) and the Community Multiscale Air Quality (CMAQ) model. We compared two nutrient scenarios in the Baltic Sea: with (SHIP) and without nutrient input from ships (NOSHIP). The model uses the combined nutrient input from shipping-related waste streams and atmospheric depositions originating from the ship emission and calculates the effect of excess nutrients on the overall biogeochemical cycle, primary production, detritus formation and nutrient flows. The shipping contribution is about 0.3% of the total phosphorus and 1.25–3.3% of the total nitrogen input to the Baltic Sea, but their impact to the different biogeochemical variables is up to 10%. Excess nitrogen entering the N-limited system of the Baltic Sea slightly alters certain pathways: cyanobacteria growth is compromised due to extra nitrogen available for other functional groups while the biomass of diatoms and especially flagellates increases due to the excess of the limiting nutrient. In terms of the Baltic Sea ecosystem functioning, continuous input of ship-borne nitrogen is compensated by steady decrease of nitrogen fixation and increase of denitrification, which results in stationary level of total nitrogen content in the water. Ship-borne phosphorus input results in a decrease of phosphate content in the water and increase of phosphorus binding to sediments. Oxygen content in the water decreases, but reaches stationary state eventually.
    Type: Article , PeerReviewed
    Format: text
    DOI: 10.1016/j.scitotenv.2019.03.264
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    OceanRep: Article in a Scientific Journal - peer-reviewed
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