| 1. |
- Nielsen, Rasmus J., et al.
(author)
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Integrated ecological–economic fisheries models—Evaluation, review and challenges for implementation
- 2018
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In: Fish and Fisheries. - : Wiley. - 1467-2960 .- 1467-2979. ; 19:1, s. 1-29
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Research review (peer-reviewed)abstract
- Marine ecosystems evolve under many interconnected and area-specific pressures. To fulfil society's intensifying and diversifying needs while ensuring ecologically sustainable development, more effective marine spatial planning and broader-scope management of marine resources is necessary. Integrated ecological–economic fisheries models (IEEFMs) of marine systems are needed to evaluate impacts and sustainability of potential management actions and understand, and anticipate ecological, economic and social dynamics at a range of scales from local to national and regional. To make these models most effective, it is important to determine how model characteristics and methods of communicating results influence the model implementation, the nature of the advice that can be provided and the impact on decisions taken by managers. This article presents a global review and comparative evaluation of 35 IEEFMs applied to marine fisheries and marine ecosystem resources to identify the characteristics that determine their usefulness, effectiveness and implementation. The focus is on fully integrated models that allow for feedbacks between ecological and human processes although not all the models reviewed achieve that. Modellers must invest more time to make models user friendly and to participate in management fora where models and model results can be explained and discussed. Such involvement is beneficial to all parties, leading to improvement of models and more effective implementation of advice, but demands substantial resources which must be built into the governance process. It takes time to develop effective processes for using IEEFMs requiring a long-term commitment to integrating multidisciplinary modelling advice into management decision-making.
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| 2. |
- Biasin, Elisa, et al.
(author)
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Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated[Co(terpy)2]2$
- 2016
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In: Physical Review Letters. - : American Physical Society (APS). - 1079-7114 .- 0031-9007. ; 117:1
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Journal article (peer-reviewed)abstract
- We study the structural dynamics of photoexcited [Co(terpy)2]2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows that the photoexcitation event leads to elongation of the Co-N bonds, followed by coherent Co-N bond length oscillations arising from the impulsive excitation of a vibrational mode dominated by the symmetrical stretch of all six Co-N bonds. This mode has a period of 0.33 ps and decays on a subpicosecond time scale. We find that the equilibrium bond-elongated structure of the high spin state is established on a single-picosecond time scale and that this state has a lifetime of ∼7 ps.
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| 3. |
- Canton, Sophie, et al.
(author)
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Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts
- 2013
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In: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 4:11, s. 1972-1976
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Journal article (peer-reviewed)abstract
- Building a detailed understanding of the structure function relationship is a crucial step in the optimization of molecular photocatalysts employed in water splitting schemes. The optically dark nature of their active sites usually prevents a complete mapping of the photoinduced dynamics. In this work, transient X-ray absorption spectroscopy highlights the electronic and geometric changes that affect such a center in a bimetallic model complex. Upon selective excitation of the ruthenium chromophore, the cobalt moiety is reduced through intramolecular electron transfer and undergoes a spin flip accompanied by an average bond elongation of 0.20 +/- 0.03 angstrom. The analysis is supported by simulations based on density functional theory structures (B3LYP*/TZVP) and FEFF 9.0 multiple scattering calculations. More generally, these results exemplify the large potential of the technique for tracking elusive intermediates that impart unique functionalities in photochemical devices.
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| 4. |
- Canton, Sophie, et al.
(author)
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Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses.
- 2015
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In: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 6
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Journal article (peer-reviewed)abstract
- Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor-acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.
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| 5. |
- Karp, Melissa A., et al.
(author)
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Increasing the uptake of multispecies models in fisheries management
- 2023
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In: ICES Journal of Marine Science. - : Oxford University Press (OUP). - 1054-3139 .- 1095-9289. ; 80:2, s. 243-257
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Journal article (peer-reviewed)abstract
- Multispecies models have existed in a fisheries context since at least the 1970s, but despite much exploration, advancement, and consideration of multispecies models, there remain limited examples of their operational use in fishery management. Given that species and fleet interactions are inherently multispecies problems and the push towards ecosystem-based fisheries management, the lack of more regular operational use is both surprising and compelling. We identify impediments hampering the regular operational use of multispecies models and provide recommendations to address those impediments. These recommendations are: (1) engage stakeholders and managers early and often; (2) improve messaging and communication about the various uses of multispecies models; (3) move forward with multispecies management under current authorities while exploring more inclusive governance structures and flexible decision-making frameworks for handling tradeoffs; (4) evaluate when a multispecies modelling approach may be more appropriate; (5) tailor the multispecies model to a clearly defined purpose; (6) develop interdisciplinary solutions to promoting multispecies model applications; (7) make guidelines available for multispecies model review and application; and (8) ensure code and models are well documented and reproducible. These recommendations draw from a global assemblage of subject matter experts who participated in a workshop entitled “Multispecies Modeling Applications in Fisheries Management”.
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| 6. |
- Kjær, Kasper S., et al.
(author)
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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy
- 2019
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In: Chemical Science. - : Royal Society of Chemistry (RSC). - 2041-6520 .- 2041-6539. ; 10:22, s. 5749-5760
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Journal article (peer-reviewed)abstract
- Light-driven molecular reactions are dictated by the excited state potential energy landscape, depending critically on the location of conical intersections and intersystem crossing points between potential surfaces where non-adiabatic effects govern transition probabilities between distinct electronic states. While ultrafast studies have provided significant insight into electronic excited state reaction dynamics, experimental approaches for identifying and characterizing intersections and seams between electronic states remain highly system dependent. Here we show that for 3d transition metal systems simultaneously recorded X-ray diffuse scattering and X-ray emission spectroscopy at sub-70 femtosecond time-resolution provide a solid experimental foundation for determining the mechanistic details of excited state reactions. In modeling the mechanistic information retrieved from such experiments, it becomes possible to identify the dominant trajectory followed during the excited state cascade and to determine the relevant loci of intersections between states. We illustrate our approach by explicitly mapping parts of the potential energy landscape dictating the light driven low-to-high spin-state transition (spin crossover) of [Fe(2,2′-bipyridine)3]2+, where the strongly coupled nuclear and electronic dynamics have been a source of interest and controversy. We anticipate that simultaneous X-ray diffuse scattering and X-ray emission spectroscopy will provide a valuable approach for mapping the reactive trajectories of light-triggered molecular systems involving 3d transition metals.
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| 7. |
- Kjær, Kasper S., et al.
(author)
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Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN)4]2-
- 2018
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In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 20:6, s. 4238-4249
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Journal article (peer-reviewed)abstract
- The excited state dynamics of solvated [Fe(bpy)(CN)4]2-, where bpy = 2,2′-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer (MLCT) excited state of [Fe(bpy)(CN)4]2- has a 19 picosecond lifetime and no discernable contribution from metal centered (MC) states in weak Lewis acid solvents, such as dimethyl sulfoxide and acetonitrile.1,2 In the present work, we use the same combination of spectroscopic techniques to measure the MLCT excited state relaxation dynamics of [Fe(bpy)(CN)4]2- in water, a strong Lewis acid solvent. The charge-transfer excited state is now found to decay in less than 100 femtoseconds, forming a quasi-stable metal centered excited state with a 13 picosecond lifetime. We find that this MC excited state has triplet (3MC) character, unlike other reported six-coordinate Fe(ii)-centered coordination compounds, which form MC quintet (5MC) states. The solvent dependent changes in excited state non-radiative relaxation for [Fe(bpy)(CN)4]2- allows us to infer the influence of the solvent on the electronic structure of the complex. Furthermore, the robust characterization of the dynamics and optical spectral signatures of the isolated 3MC intermediate provides a strong foundation for identifying 3MC intermediates in the electronic excited state relaxation mechanisms of similar Fe-centered systems being developed for solar applications.
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| 8. |
- Kunnus, Kristjan, et al.
(author)
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Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
- 2020
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In: Nature Communications. - : Springer Nature. - 2041-1723. ; 11:1
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Journal article (peer-reviewed)abstract
- The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive materials. Disentangling these dynamics remains a critical goal for understanding photoactive materials. Here we investigate the photoinduced dynamics of the [Fe(bmip)2]2+ photosensitizer, where bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, with simultaneous femtosecond-resolution Fe Kα and Kβ X-ray emission spectroscopy (XES) and X-ray solution scattering (XSS). This measurement shows temporal oscillations in the XES and XSS difference signals with the same 278 fs period oscillation. These oscillations originate from an Fe-ligand stretching vibrational wavepacket on a triplet metal-centered (3MC) excited state surface. This 3MC state is populated with a 110 fs time constant by 40% of the excited molecules while the rest relax to a 3MLCT excited state. The sensitivity of the Kα XES to molecular structure results from a 0.7% average Fe-ligand bond length shift between the 1 s and 2p core-ionized states surfaces.
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| 9. |
- Lipnizki, Frank, et al.
(author)
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Exploring the structure-properties relationship of novel polyamide thin film composite membranes
- 2015
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Conference paper (other academic/artistic)abstract
- Polysulfone (PSf) is a traditional material widely used for manufacturing microfiltration and ultrafiltration membranes by non-solvent induced phase separation (NIPS) process. However, the hydrophobic nature of PSf makes the membranes prone to protein fouling. In order to create non fouling surfaces and further decrease the pore size, the membrane pores can be modified by different strategies as atom transfer radical polymerization [1]. However, these strategies are not adopted by industry due to either cost or technical challenges. This contribution presents the preparation of asymmetric membranes by in situ interfacial polymerization (IP) of thin films (TF) on the PSf support surface in order to form a new polyamide (PA) layer [2]. The new PA is hydrophilic and negatively charged, and has prospects in application such as removal of bacteria and heavy metal ions from waste water. The pore size of the barrier layer can be controlled by adjusting the cross-linking degree and chemical composition of the PA network. This work is an attempt to prepare a new PA TF composite membrane and investigate the effect of different amines’ structures on the final membrane properties. Characterization of the PA surface morphology and chemical structure includes scanning electron microscopy, atomic force microscopy, attenuated total reflectance Fourier transform infrared spectroscopy, and streaming potential measurements. Rhodamine B cannot stain the TF composite membrane surface unlike the virgin PSf surface. Furthermore, the water flux decreases from 220 L/h/m²/bar for the PSf membrane to 1.5 L/h/m²/bar for the TF composite membrane. It is therefore concluded that a dense PA TF forms on the porous PSf support after the IP. In order to confirm the antifouling properties, bovine serum albumin/phosphate-bufered saline solution was tested as a model solution to measure flux recovery. References[1] Han-Bang Dong, You-Yi Xu, Zhuan Yi, Jun-Li Shi, Modification of polysulfone membranes via surface-initiated atom transfer radical polymerization, Applied Surface Science, 255, (2009), 8860-8866.[2] Yu Jun Song, Patricia Sun, Lawrence L. Henry, Benhui Sun, Mechanism of structure and performance controlled thin film composite membrane formation via interfacial polymerization process, Journal of Membrane Science, 251, (2005) 67-79.
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| 10. |
- Lipnizki, Frank, et al.
(author)
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The relation between structure-performance of thin film composite membranes and the tools used for their fabrication method
- 2016
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Conference paper (other academic/artistic)abstract
- For more than 30 years polyimides (PA) have been one of the main polymers for the fabrication of thin film composite membranes. Several researchers have assessed the main fabrication variables that influence the final structure of the polyamide layers including monomer concentration, solvents, additives in aqueous and organic phases and type of support to mention few [1,2]. However, few studies have reported the influence of the fabrication tools used in the preparation of the PA layer. Each research group report their own recipe and fabrication method accordingly to the general criteria of avoiding bubble formation during fabrication as that would later compromise the function of the membrane, but each process step must be well controlled to obtain reliable and consistent membrane performance. In general, the fabrication of the polyamide membrane layer is carried out in two steps. A polymeric support is initially brought in contact with the aqueous phase containing metaphenylene diamine (MPD) monomer and then with the organic phase containing the trimesoly chloride (TMC) monomer in order to promote PA formation through interfacial polymerization. The critical step occurs immediately after the support has been in contact with the aqueous phase, because formation of irregular drops could be initiation points for defects during the second step process. Several tools has been used to eliminate the drop formation including air-knifes, rubber wipers, rubber rollers, glass rollers, or for that matter the absence of any tool using only water evaporation. In this work different methods of avoiding drop formation during the membrane preparation are tested to evaluate how the preparation methods influence the membrane structures and the final membrane properties. Understanding the membrane formation and consequently the defects formation will bring help to control and reproduce membrane preparation both in laboratory and industrial scale [3]. Specifically this work focuses on the preparation of a polyamide membrane layer supported by a polysulfone support after immersion in MPD/aqueous solution followed by immersion in TMC/heptane solution. The polysulfone support is in contact with the MPD/aqueous phase using immersion or pipetting. Further the use of a rubber wiper or absences of any tool to eliminate the aqueous solution droplets are evaluated. Both NaCl rejection and water & NaCl fluxes are evaluated, in order to relate them with the structural characteristics of the membranes using SEM, contact angle and streaming potential. [1] Asim K. Ghosh, Byeong-Heon Jeong, Xiaofei Huang, Eric M.V. Hoek , Impacts of reaction and curing conditions on polyamide composite reverse osmosis membrane properties, Journal of Membrane Science 311 (2008) 34–45 [2] Liwei H, McCutcheon J, Impact of support layer pore size on performance of thin film composite membranes for forward osmosis, Journal of Membrane Science 483(2015)25–33 [3] R. Rangarajan, N.V. Desai, S.L. Daga, S.V. Joshi, A. Prakash Rao, V.J. Shah, J.J. Trivedi, C.V. Devmurari, K. Singh, P.S. Bapat, H.D. Raval, S.K. Jewrajka, N.K. Saha, A. Bhattacharya, P.S. Singh, Paramita Ray, G.S. Trivedi, N. Pathak, A.V.R. Reddy, Thin film composite reverse osmosis membrane development and scale up at CSMCRI, Bhavnagar, Desalination 282 (2011) 68–77
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| 11. |
- Lotze, Heike K., et al.
(author)
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Global ensemble projections reveal trophic amplification of ocean biomass declines with climate change
- 2019
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In: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 116:26, s. 12907-12912
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Journal article (peer-reviewed)abstract
- While the physical dimensions of climate change are now routinely assessed through multimodel intercomparisons, projected impacts on the global ocean ecosystem generally rely on individual models with a specific set of assumptions. To address these single-model limitations, we present standardized ensemble projections from six global marine ecosystem models forced with two Earth system models and four emission scenarios with and without fishing. We derive average biomass trends and associated uncertainties across the marine food web. Without fishing, mean global animal biomass decreased by 5% (+/- 4% SD) under low emissions and 17% (+/- 11% SD) under high emissions by 2100, with an average 5% decline for every 1 degrees C of warming. Projected biomass declines were primarily driven by increasing temperature and decreasing primary production, and were more pronounced at higher trophic levels, a process known as trophic amplification. Fishing did not substantially alter the effects of climate change. Considerable regional variation featured strong biomass increases at high latitudes and decreases at middle to low latitudes, with good model agreement on the direction of change but variable magnitude. Uncertainties due to variations in marine ecosystem and Earth system models were similar. Ensemble projections performed well compared with empirical data, emphasizing the benefits of multimodel inference to project future outcomes. Our results indicate that global ocean animal biomass consistently declines with climate change, and that these impacts are amplified at higher trophic levels. Next steps for model development include dynamic scenarios of fishing, cumulative human impacts, and the effects of management measures on future ocean biomass trends.
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| 12. |
- Merrie, Andrew, et al.
(author)
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An ocean of surprises - Trends in human use, unexpected dynamics and governance challenges in areas beyond national jurisdiction
- 2014
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In: Global Environmental Change. - : Elsevier BV. - 0959-3780 .- 1872-9495. ; 27, s. 19-31
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Journal article (peer-reviewed)abstract
- The expanse of ocean which makes up all marine areas beyond national jurisdiction has been characterized as the last frontier of exploitation on the planet, a figurative final Wild West. Existing users of areas beyond national jurisdiction, with the exception of fisheries, currently have a limited footprint there as a consequence, in part, of substantial hurdles in technological development that need to be overcome before many resources can be extracted at a commercially viable scale. However, we argue surprise shifts perpetuated by both established and emerging users could lead to an expansion in actors taking opportunities to chase lucrative resources that they are currently constrained from exploiting. Rapid development could also lead to a crowded ocean due to the multiplication of users which could present a problem given the current lack of a unified institutional framework for governance connecting the different user groups. Here, we have collated trends in human use of areas beyond national jurisdiction and offer a framework for, and examples of, unexpected dynamics relevant to living and non-living marine resources. Such an approach is necessary in order to begin to mobilize an adequate governance response to changing conditions and uses of areas beyond national jurisdiction. This governance response must be able to govern established or potential users, be flexible and adaptive in response to unexpected and unpredictable dynamics and be able to transform in the face of unpredictable future uses of this vast area. Here we present a set of institutional design principles as a first tentative step in this direction.
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| 13. |
- Metian, Marc, et al.
(author)
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Mapping diversity of species in global aquaculture
- 2020
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In: Reviews in Aquaculture. - : Wiley. - 1753-5123 .- 1753-5131. ; 12:2, s. 1090-1100
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Journal article (peer-reviewed)abstract
- Aquaculture is the world's most diverse farming practice in terms of number of species, farming methods and environments used. While various organizations and institutions have promoted species diversification, overall species diversity within the aquaculture industry is likely not promoted nor sufficiently well quantified. Using the most extensive dataset available (FAO-statistics) and an approach based on the Shannon Diversity index, this paper provides a method for quantifying and mapping global aquaculture species diversity. Although preliminary analyses showed that a large part of the species forming production is still qualified as undetermined species (i.e. 'not elsewhere included'); results indicate that usually high species diversity for a country is associated with a higher production but there are considerable differences between countries. Nine of the top 10 countries ranked highest by Shannon Diversity index in 2017 are from Asia with China producing the most diverse collection of species. Since species diversity is not the only level of diversity in production, other types of diversity are also briefly discussed. Diversifying aquatic farmed species can be of importance for long-term performance and viability of the sector with respect to sustaining food production under (sometimes abrupt) changing conditions. This can be true both at the global and regional level. In contrast, selection and focus on only a limited number of species can lead to rapid improvements in terms of production (towards sustainability or not) and profitability. Therefore, benefits and shortcomings of diversity are discussed from both economical and social-ecological perspectives that concurrently are shaping the expanding aquaculture industry.
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| 14. |
- Sumaila, U. Rashid, et al.
(author)
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WTO must ban harmful fisheries subsidies
- 2021
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In: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 374:6567, s. 544-544
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Journal article (other academic/artistic)
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| 15. |
- Tatsuno, Hideyuki, et al.
(author)
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Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
- 2020
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In: Angewandte Chemie - International Edition. - : Wiley. - 1433-7851 .- 1521-3773. ; 59:1, s. 364-372
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Journal article (peer-reviewed)abstract
- Iron N-heterocyclic carbene (NHC) complexes have received a great deal of attention recently because of their growing potential as light sensitizers or photocatalysts. We present a sub-ps X-ray spectroscopy study of an FeIINHC complex that identifies and quantifies the states involved in the deactivation cascade after light absorption. Excited molecules relax back to the ground state along two pathways: After population of a hot 3MLCT state, from the initially excited 1MLCT state, 30 % of the molecules undergo ultrafast (150 fs) relaxation to the 3MC state, in competition with vibrational relaxation and cooling to the relaxed 3MLCT state. The relaxed 3MLCT state then decays much more slowly (7.6 ps) to the 3MC state. The 3MC state is rapidly (2.2 ps) deactivated to the ground state. The 5MC state is not involved in the deactivation pathway. The ultrafast partial deactivation of the 3MLCT state constitutes a loss channel from the point of view of photochemical efficiency and highlights the necessity to screen transition-metal complexes for similar ultrafast decays to optimize photochemical performance.
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| 16. |
- Tittensor, Derek P., et al.
(author)
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A protocol for the intercomparison of marine fishery and ecosystem models : Fish-MIP v1.0
- 2018
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In: Geoscientific Model Development. - : Copernicus GmbH. - 1991-959X .- 1991-9603. ; 11:4, s. 1421-1442
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Journal article (peer-reviewed)abstract
- Model intercomparison studies in the climate and Earth sciences communities have been crucial to building credibility and coherence for future projections. They have quantified variability among models, spurred model development, contrasted within- and among-model uncertainty, assessed model fits to historical data, and provided ensemble projections of future change under specified scenarios. Given the speed and magnitude of anthropogenic change in the marine environment and the consequent effects on food security, biodiversity, marine industries, and society, the time is ripe for similar comparisons among models of fisheries and marine ecosystems. Here, we describe the Fisheries and Marine Ecosystem Model Intercomparison Project protocol version 1.0 (Fish-MIP v1.0), part of the Inter-Sectoral Impact Model Intercomparison Project (ISIMIP), which is a cross-sectoral network of climate impact modellers. Given the complexity of the marine ecosystem, this class of models has substantial heterogeneity of purpose, scope, theoretical underpinning, processes considered, parameterizations, resolution (grain size), and spatial extent. This heterogeneity reflects the lack of a unified understanding of the marine ecosystem and implies that the assemblage of all models is more likely to include a greater number of relevant processes than any single model. The current Fish-MIP protocol is designed to allow these heterogeneous models to be forced with common Earth System Model (ESM) Coupled Model Intercomparison Project Phase 5 (CMIP5) outputs under prescribed scenarios for historic (from the 1950s) and future (to 2100) time periods; it will be adapted to CMIP phase 6 (CMIP6) in future iterations. It also describes a standardized set of outputs for each participating Fish-MIP model to produce. This enables the broad characterization of differences between and uncertainties within models and projections when assessing climate and fisheries impacts on marine ecosystems and the services they provide. The systematic generation, collation, and comparison of results from Fish-MIP will inform an understanding of the range of plausible changes in marine ecosystems and improve our capacity to define and convey the strengths and weaknesses of model-based advice on future states of marine ecosystems and fisheries. Ultimately, Fish-MIP represents a step towards bringing together the marine ecosystem modelling community to produce consistent ensemble medium- and long-term projections of marine ecosystems.
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| 17. |
- Van Driel, Tim B., et al.
(author)
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Atomistic characterization of the active-site solvation dynamics of a model photocatalyst
- 2016
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In: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 7
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Journal article (peer-reviewed)abstract
- The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir 2 (dimen) 4 ] 2+, where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute-solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis.
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| 18. |
- Österblom, Henrik, et al.
(author)
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Modeling Social—Ecological Scenarios in Marine Systems
- 2013
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In: BioScience. - : Oxford University Press (OUP). - 0006-3568 .- 1525-3244. ; 63:9, s. 735-744
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Journal article (peer-reviewed)abstract
- Human activities have substantial impacts on marine ecosystems, including rapid regime shifts with large consequences for human well-being. We highlight the use of model-based scenarios as a scientific tool for adaptive stewardship in the face of such consequences. The natural sciences have a long history of developing scenarios but rarely with an in-depth understanding of factors influencing human actions. Social scientists have traditionally investigated human behavior, but scholars often argue that behavior is too complex to be repre-ented by broad generalizations useful for models and scenarios. We address this scientific divide with a framework for integrated marine social ecological scenarios, combining quantitative process-based models from the biogeochemical and ecological disciplines with qualitative studies on governance and social change. The aim is to develop policy-relevant scenarios based on an in-depth empirical understanding from both the natural and the social sciences, thereby contributing to adaptive stewardship of marine social-ecological systems.
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