| 91. |
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| 92. |
- Abrahamsen, Petter, et al.
(författare)
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Estimation of Gross Rock Volume of Filled Geological Structures With Uncertainty Measures
- 2000
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Ingår i: SPE Reservoir Evaluation & Engineering. ; 3:4
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Tidskriftsartikel (refereegranskat)abstract
- The gross rock volume of a filled structure is uncertain because of uncertainty in the determination of caprock depth and the uncertainty in depth to the hydrocarbon contact determined by the spill point of the caprock. Ignoring this uncertainty might lead to biased volume estimates. This paper reports two procedures to assist with assessing this uncertainty to obtain better estimates. The first is to use conditional simulation techniques to generate realizations of the depth to the caprock. The second procedure is a new fast algorithm that determines the location of the spill point and trapped area of each caprock realization. Taken together, the two procedures determine the thickness and lateral extension of each reservoir realization. Finally, gross rock volume for each realization can be calculated and the volumetric uncertainty can be quantified in terms of expectation, histograms, percentiles, etc., for the whole set of realizations. A synthetic example and an example from the North Sea illustrate the use of these procedures. A method for including knowledge of the spill-point depth for improving depth maps is also presented.
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| 93. |
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| 94. |
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| 95. |
- Abrahamsson, Erik, 1974, et al.
(författare)
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A new reaction path for the C + NO reaction: dynamics on the 4A'' potential-energy surface.
- 2008
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Ingår i: Physical chemistry chemical physics : PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 10:30, s. 4400-9
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Tidskriftsartikel (refereegranskat)abstract
- We present a new reaction path without significant barriers for the C + NO reaction, forming ground state N((4)S) and CO. Electronic structure (CASPT2) calculations have been performed for the two lowest (4)A'' states of the CNO system. The lowest of these states shows no significant barriers against reaction in the C + NO or O + CN channels. This surface has been fitted to an analytical function using a many-body expansion. Using this surface, and the previously published (2)A' and (2)A'' surfaces [Andersson et al., Phys. Chem. Chem. Phys., 2000, 2, 613; Andersson et al., Chem. Phys., 2000, 259, 99], we have performed quasiclassical trajectory (QCT) calculations, obtaining rate coefficients for the C((3)P) + NO(X(2)Pi) --> CO(X(1)Sigma(+)) + N((4)S,(2)D) and C((3)P) + NO(X(2)Pi) --> O((3)P) + CN(X(2)Sigma(+)) reactions. We have also simulated the crossed molecular beam experiments of Naulin et al. [Chem. Phys., 1991, 153, 519] The inclusion of the (4)A'' surface in the QCT calculations gives excellent agreement with experiments. This is the first time an adiabatic pathway from C((3)P) + NO(X(2)Pi) to CO(X(1)Sigma(+))+N((4)S) has been reported.
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| 96. |
- Abrahamsson, Erik, 1974, et al.
(författare)
-
Classical and quantum dynamics of the O+CN reaction
- 2006
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Ingår i: Chemical Physics. - : Elsevier BV. - 0301-0104. ; 324:2-3, s. 507-514
-
Tidskriftsartikel (refereegranskat)abstract
- Electronic structure (CASPT2) calculations have been performed for the (2)Pi and (4)Sigma(-) states of the NCO system. To create the potential energy surfaces, the generalized discrete variable representation (GDVR) method has been used. Wave packet calculations have been performed for the collinear O + CN reaction on both surfaces. These are the first reported quantum dynamics calculations on this reaction. State-to-state reaction probabilities are presented. On the (2)Pi surface, which has an almost 6 eV deep well, we obtain structure in the reaction probabilities at low kinetic energies but at higher energies they are smooth. The (4)Sigma(-) surface is highly exoergic and vibrationally non-adiabatic dynamics is observed. The (4)Sigma(-) surface has an early barrier and as a result we find that translational energy more efficiently promotes the reaction than vibrational energy does. The wave packet results are compared with QCT results. Generally the agreement is good as would be expected but some notable differences are found, particularly for reaction out of the vibrational ground state. (c) 2005 Elsevier B.V. All rights reserved.
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| 97. |
- Abrahamsson, Erik, 1974, et al.
(författare)
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Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces
- 2009
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Ingår i: J. Phys. Chem. A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 113:52, s. 14824-14830
-
Tidskriftsartikel (refereegranskat)abstract
- Spin−orbit coupling between the two collinear 2Π and 4Σ− potential energy surfaces for the NCO system are calculated using the RASSI method with CASSCF wave functions as basis set. The GDVR method has been used to interpolate a spin−orbit coupling surface. Wave packet and quasi-classical trajectory surface hopping calculations have been performed and compared for both the O(3P) + CN(X2Σ+) → N(4S) + CO(X1Σ+) reaction and for electronically inelastic scattering in the N + CO channels. The O + CN nonadiabatic reaction probabilities are small. The wavepacket study gives a resonance structure. Also for the N + CO electronically inelastic scattering the wave packet calculations give a distinct resonance structure with peak transition probabilities up to around 10%, which is somewhat lower than the trajectory surface hopping results.
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| 98. |
- Abrahamsson, Katarina, 1957, et al.
(författare)
-
Air-sea exchange of halocarbons: the influence of diurnal and regional variations and distribution of pigments
- 2004
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Ingår i: Deep-Sea Research Part Ii-Topical Studies in Oceanography. - : Elsevier BV. - 0967-0645. ; 51:22-24, s. 2789-2805
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Tidskriftsartikel (refereegranskat)abstract
- Diurnal cycles of halocarbons, except methyl bromide and methyl chloride, were observed at six 24-h stations occupied in three different regions, the Summer Ice Edge, the Winter Ice Edge, and the Antarctic Polar Front, in the Atlantic sector of the Southern Ocean during a Swedish-South African expedition in 1997/1998. The diurnal cycles contained three phases; a productive phase, a phase of losses and a phase with steady state. The duration of the different phases varied for the different stations as well as for individual compounds. The measured production and losses of organo-halogens in the Antarctic Ocean based on values from each station, were in the order of a few to hundreds of Tg yr(-1). Bromochloromethane, tribromomethane, trichloroethene and diiodomethane were the four compounds found in highest concentrations throughout the investigation, and they were found to be the major contributors of organohalogens. Only the presence of the photosynthetic pigment 19'-hexanoyloxyfucoxanthin, biomarker pigment of haptophytes, could explain some of the variations in the distribution and production of halocarbons, and then only for iodinated compounds. The flux of organo-halogens from the oceans to the atmosphere was estimated in two ways, either based on calculations according to models or based on the measured concentrations. Large discrepancies were found, which could not be explained by chemical or biological degradation or adsorption to particles. This investigation, therefore, shows the need for assessing the rates of degradation and the air-sea exchange more accurately. (C) 2004 Elsevier Ltd. All rights reserved.
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| 99. |
- Abrahamsson, Katarina, 1957, et al.
(författare)
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Variations of biochemical parameters along a transect in the Southern Ocean, with special emphasis on volatile halogenated organic compounds
- 2004
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Ingår i: Deep-sea research. Part II, Topical studies in oceanography. - : Elsevier BV. - 0967-0645. ; 51:22-24, s. 2745-2756
-
Tidskriftsartikel (refereegranskat)abstract
- A number of parameters of biogeochemical interest were monitored along a north-southerly transect (S 43-S 63degrees) in the Atlantic Sector of the Southern Ocean from the 8th to the 20th of December 1997. Changes in total dissolved inorganic carbon (C-T) and total alkalinity (A(T)) were mostly dependent on temperature and salinity until the ice edge was reached. After this point only a weak correlation was seen between these. Highest mean values of C-T and A(T) were observed in the Winter Ice Edge (WIE) (2195 and 2319 mumol kg(-1), respectively). Lowest mean AT (2277 mumol kg(-1)) was observed in the Sub-Antarctic Front (SAF), whereas lowest mean CT concentration (2068 mumol kg(-1)) was associated with the Sub-Tropical Front (STF). The pH in situ varied between 8.060 and 8.156 where the highest values were observed in the southern part of the Antarctic Polar Front (APF) and in the Summer Ice Edge (SIE) Region. These peaks were associated with areas of high chlorophyll a (chl a) and tribromomethane values. In the other areas the pH in situ was mainly dependent on hydrography. Bacterial abundance decreased more than one order of magnitude when going from north to south. The decrease appeared to be strongly related to water temperature and there were no elevated abundances at frontal zones. Microphytoplankton dominated in the SAF and APF, whereas the nano- and picoplankton dominated outside these regions. Volatile halogenated compounds were found to vary both with regions, and with daylight. For the iodinated compounds, the highest concentrations were found north of the STF. Brominated hydrocarbons had high concentrations in the STF, but elevated concentrations were also found in the APF and SIE regions. No obvious correlation could be found between the occurrence of individual halocarbons and chl a. On some occasions trichloroethene and tribromomethane related to the presence of nano- and microplankton, respectively.
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| 100. |
- Abrahamsson, Maria, et al.
(författare)
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Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl ligands.
- 2008
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Ingår i: Inorganic Chemistry. - : ACS. - 0020-1669 .- 1520-510X. ; 47:9, s. 3540-3548
-
Tidskriftsartikel (refereegranskat)abstract
- The structural effect on the metal-to-ligand charge transfer (MLCT) excited-state lifetime has been investigated in bis-tridentate Ru(II)-polypyridyl complexes based on the terpyridine-like ligands [6-(2,2'-bipyridyl)](2-pyridyl)methane (1) and 2-[6-(2,2'-bipyridyl)]-2-(2-pyridyl)propane (2). A homoleptic ([Ru(2)(2)](2+)) and a heteroleptic complex ([Ru(ttpy)(2)](2+)) based on the new ligand 2 have been prepared and their photophysical and structural properties studied experimentally and theoretically and compared to the results for the previously reported [Ru(1)(2)](2+). The excited-state lifetime of the homoleptic Ru-II complex with the isopropylene-bridged ligand 2 was found to be 50 times shorter than that of the corresponding homoleptic Ru-II complex of ligand 1, containing a methylene bridge. A comparison of the ground-state geometries of the two homoleptic complexes shows that steric interactions involving the isopropylene bridges make the coordination to the central Ru-II ion less octahedral in [Ru(2)(2)](2+) than in [Ru(1)(2))(2+). Calculations indicate that the structural differences in these complexes influence their ligand field splittings as well as the relative stabilities of the triplet metal-to-ligand charge transfer ((MLCT)-M-3) and metal-centered ((MC)-M-3) excited states. The large difference in measured excited-state lifetimes for the two homoleptic Ru-II complexes is attributed to a strong influence of steric interactions on the ligand field strength, which in turn affects the activation barriers for thermal conversion from (MLCT)-M-3 states to short-lived (MC)-M-3 states.
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