| 1. |
- Aidas, Kestutis, et al.
(author)
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The Dalton quantum chemistry program system
- 2014
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In: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Journal article (peer-reviewed)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 2. |
- Alme, Tomas Nordheim, et al.
(author)
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Chronic fatigue syndromes: real illnesses that people can recover from
- 2023
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In: Scandinavian Journal of Primary Health Care. - : TAYLOR & FRANCIS LTD. - 0281-3432 .- 1502-7724. ; 41:4, s. 372-376
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Journal article (peer-reviewed)abstract
- The Oslo Chronic Fatigue Consortium consists of researchers and clinicians who question the current narrative that chronic fatigue syndromes, including post-covid conditions, are incurable diseases. Instead, we propose an alternative view, based on research, which offers more hope to patients. Whilst we regard the symptoms of these conditions as real, we propose that they are more likely to reflect the brains response to a range of biological, psychological, and social factors, rather than a specific disease process. Possible causes include persistent activation of the neurobiological stress response, accompanied by associated changes in immunological, hormonal, cognitive and behavioural domains. We further propose that the symptoms are more likely to persist if they are perceived as threatening, and all activities that are perceived to worsen them are avoided. We also question the idea that the best way to cope with the illness is by prolonged rest, social isolation, and sensory deprivation.Instead, we propose that recovery is often possible if patients are helped to adopt a less threatening understanding of their symptoms and are supported in a gradual return to normal activities. Finally, we call for a much more open and constructive dialogue about these conditions. This dialogue should include a wider range of views, including those of patients who have recovered from them.
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| 3. |
- Bruno, J., et al.
(author)
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Modelling experimental results on radiolytic processes at the spent fuel water interface. I. Radiolysis products and U release
- 2004
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In: SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXVII. - 1558997520 ; , s. 397-402
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Conference paper (peer-reviewed)abstract
- Experimental and modelling efforts in the last decade in the frame of nuclear waste management field have been focused on studying the role of the UO2 surfaces in poising the redox state of solid/water systems. For this purpose, an experimental programme was developed consisting on dissolution experiments with PWR spent fuel fragments in an anoxic environment and by using different solution compositions. The collected data so far, indicate that production and fate of radiolysis products follow the same trends independently on the solution composition used in the tests. Hydrogen and oxygen concentrations show an initial increase with time until reaching a constant concentration. The trend observed for hydrogen peroxide is a decrease at short contact times to reach again a constant concentration with time. These steady-states indicate an overall balance of the generated radiolytic species. Modelling work indicates that uranium dissolution is controlled by the oxidation of the spent fuel matrix in 10mM bicarbonate solutions while in the tests carried out at lower or without carbonate concentrations uranium in the aqueous phase is governed by the precipitation of schoepite. These results are determinant to highlight that reducing conditions are restored in the aqueous phase in relatively short periods of time and at short distances away from the dynamic redox spent fuel/water interface.
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| 4. |
- Cera, E., et al.
(author)
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Modelling experimental results on radiolytic processes at the spent fuel water interface. II. Radionuclides release
- 2006
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In: Mater Res Soc Symp Proc. - : Springer Science and Business Media LLC. - 1558998896 - 9781558998896 ; , s. 537-546
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Conference paper (peer-reviewed)abstract
- Experimental and modelling efforts in the last decade in the frame of nuclear waste management field have been focused on studying the role of the UO2 surfaces in poising the redox state of solid/water systems as well as the radionuclides release behaviour. For this purpose, an experimental programme was developed consisting on dissolution experiments with PWR spent fuel fragments in an anoxic environment and by using different solution compositions. Some of the collected data has been previously published [1], specifically those data concerning radiolysis products and dissolution of the matrix. The results and the modelling tasks indicated an overall balance of the generated radiolytic species and that uranium dissolution was controlled by the oxidation of the spent fuel matrix in 10mM bicarbonate solutions while in the tests carried out at lower or without carbonate concentrations uranium in the aqueous phase was governed by the precipitation of schoepite. This paper is the continuation of a series accounting for the data and modelling work related to investigating the release behaviour of minor radionuclides from the spent fuel. Uranium concentrations as a function of time showed an initial increase until reaching a steady stale, indicating a matrix dissolution control. The same behaviour is observed for neptunium, caesium, strontium, technetium and molybdenum indicating a congruent release of these elements with the major component of the fuel matrix. On the other hand, no clear tendency is observed for plutonium data where additional solubility limiting mechanisms may apply. Kinetic modelling of the trace elements: caesium, strontium, technetium and molybdenum is based on the congruent release of these elements with the major component of the fuel matrix. Rate constants have been determined. Kinetic modelling of neptunium data took also into account the. subsequent precipitation as Np(IV) hydroxide. Finally, measured Pu concentrations may be explained by the precipitation of Pu(IV) and/or Pu(III) solid phases.
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| 5. |
- Ekeroth, Ella, et al.
(author)
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Reduction of UO22+ by H-2
- 2004
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In: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 334:1, s. 35-39
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Journal article (peer-reviewed)abstract
- The reactivity of H, towards UO22+ has been studied experimentally using a PEEK coated autoclave where the UO22+ concentration in aqueous solution containing 2 mM carbonate was measured as a function of time at p(H2) similar to 40 bar. The experiments were performed in the temperature interval 74-100 degreesC. In addition, the suggested catalytic activity of UO2 on the reduction of UO22+ by H-2 was investigated. The results clearly show that H-2 is capable of reducing UO22+ to UO2 without the presence of a catalyst. The reaction is of first order with respect to UO22+. The activation energy for the process is 130 +/- 24 U mol(-1) and the rate constant is k(298K) = 3.6 x 10(-9) l mol(-1) s(-1). The activation enthalpy and entropy for the process was determined to 126 kJ mol(-1) and 16.5 J mol(-1) K-1, respectively. Traces of oxygen were shown to inhibit the reduction process. Hence, the suggested catalytic activity of freshly precipitated U02 on the reduction of UO22+ by H-2 could not be confirmed.
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| 6. |
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| 7. |
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| 8. |
- Eriksen, Trygve E., et al.
(author)
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Radiation induced dissolution of UO2 based nuclear fuel - A critical review of predictive modelling approaches
- 2012
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In: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 420:1-3, s. 409-423
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Research review (peer-reviewed)abstract
- Radiation induced dissolution of uranium dioxide (UO2) nuclear fuel and the consequent release of radionuclides to intruding groundwater are key-processes in the safety analysis of future deep geological repositories for spent nuclear fuel. For several decades, these processes have been studied experimentally using both spent fuel and various types of simulated spent fuels. The latter have been employed since it is difficult to draw mechanistic conclusions from real spent nuclear fuel experiments. Several predictive modelling approaches have been developed over the last two decades. These models are largely based on experimental observations. In this work we have performed a critical review of the modelling approaches developed based on the large body of chemical and electrochemical experimental data. The main conclusions are: (1) the use of measured interfacial rate constants give results in generally good agreement with experimental results compared to simulations where homogeneous rate constants are used; (2) the use of spatial dose rate distributions is particularly important when simulating the behaviour over short time periods; and (3) the steady-state approach (the rate of oxidant consumption is equal to the rate of oxidant production) provides a simple but fairly accurate alternative, but errors in the reaction mechanism and in the kinetic parameters used may not be revealed by simple benchmarking. It is essential to use experimentally determined rate constants and verified reaction mechanisms, irrespective of whether the approach is chemical or electrochemical.
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| 9. |
- Eriksen, Trygve, et al.
(author)
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Sorption effects on cation diffusion in compacted bentonite
- 1999
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In: Engineering Geology. - 0013-7952 .- 1872-6917. ; 54:1-2, s. 231-236
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Journal article (peer-reviewed)abstract
- Diffusion of Na+. Cs+, Co2+ and Sr2+ in bentonite compacted to a dry density of 1800 kg m(-3) and saturated with groundwaters and aqueous solutions of differing ionic strength have been studied experimentally using the through diffusion technique. Sorption experiments have been carried out under a wide range of pH and concentration of supporting electrolyte. The dependence of the apparent diffusivity of Na+, Cs+ and Sr2+, mainly sorbed by ion exchange, on the sorption intensity is accommodated by a model encompassing diffusion of the sorbed cations within the electrical double layer next to the mineral surface in addition to diffusion in the pore water. The apparent diffusivity of Co2+, sorbed by surface complexation reactions, corresponds to complete immobilization on sorption.
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| 10. |
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