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Sökning: swepub > Karlstads universitet > Naturvetenskap

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1.
  • Edvardsson, Elisabet, et al. (författare)
  • The Q-toothpick Cellular Automaton
  • 2019
  • Ingår i: Journal of Cellular Automata. - : Old City Publishing. - 1557-5969. ; 14:1-2, s. 51-68
  • Tidskriftsartikel (refereegranskat)abstract
    • In a toothpick-type cellular automaton, a shape is drawn, and then at each time-step copies of the same shape are attached at certain predetermined places. The resulting pattern exhibits unexpected growth properties. We investigate the fractal-like large-scale behavior of the Q-toothpick cellular automaton, which is built from quarter circles, with starting configurations consisting of an arbitrary number of quarter circles. In this paper, we prove that infinitely long barriers of quarter circles arise in the pattern, and divide it into non-interacting triangular parts. Furthermore, we show that the behavior of these triangular parts is described by the one-dimensional elementary cellular automaton rule 18 and is related to the Sierpinski triangle.
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2.
  • Bergman, Åke, et al. (författare)
  • Science and policy on endocrine disrupters must not be mixed : a reply to a "common sense" intervention by toxicology journal editors
  • 2013
  • Ingår i: Environmental Health. - : BioMed Central (BMC). - 1476-069X. ; 12
  • Tidskriftsartikel (refereegranskat)abstract
    • The "common sense" intervention by toxicology journal editors regarding proposed European Union endocrine disrupter regulations ignores scientific evidence and well-established principles of chemical risk assessment. In this commentary, endocrine disrupter experts express their concerns about a recently published, and is in our considered opinion inaccurate and factually incorrect, editorial that has appeared in several journals in toxicology. Some of the shortcomings of the editorial are discussed in detail. We call for a better founded scientific debate which may help to overcome a polarisation of views detrimental to reaching a consensus about scientific foundations for endocrine disrupter regulation in the EU.
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4.
  • Fagan, V., et al. (författare)
  • COMPARE analysis of the toxicity of an iminoquinone derivative of the imidazo[5,4-f]benzimidazoles with NAD(P)H:quinone Oxidoreductase 1 (NQO1) activity and computational docking of quinones as NQO1 substrates
  • 2012
  • Ingår i: Bioorganic & Medicinal Chemistry. - : Elsevier BV. - 0968-0896 .- 1464-3391. ; 20:10, s. 3223-3232
  • Tidskriftsartikel (refereegranskat)abstract
    • Synthesis and cytotoxicity of imidazo[5,4-f]benzimidazolequinones and iminoquinone derivatives is described, enabling structure-activity relationships to be obtained. The most promising compound (an iminoquinone derivative) has undergone National Cancer Institute (NCI) 60 cell line (single and five dose) screening, and using the NCI COMPARE program, has shown correlation to NQO1 activity and to other NQO1 substrates. Common structural features suggest that the iminoquinone moiety is significant with regard to NQO1 specificity. Computational docking into the active site of NQO1 was performed, and the first comprehensive mitomycin C (MMC)-NQO1 docking study is presented. Small distances for hydride reduction and high binding affinities are characteristic of MMC and of iminoquinones showing correlations with NQO1 via COMPARE analysis. Docking also indicated that the presence of a substituent capable of hydrogen bonding to the His194 residue is important in influencing the orientation of the substrate in the NQO1 active site, leading to more efficient reduction. (C) 2012 Elsevier Ltd. All rights reserved.
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6.
  • Damas, Giane Benvinda, et al. (författare)
  • Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+) : insights from first-principles theory
  • 2021
  • Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry. - 2398-4902. ; 5:23, s. 6066-6076
  • Tidskriftsartikel (refereegranskat)abstract
    • Solar fuel production through the so-called artificial photosynthesis has attracted a great deal of attention to the development of a new world energy matrix that is renewable and environmentally friendly. This process is characterized by light absorption with enough photon energy to generate conduction electrons, which drive the carbon dioxide reduction to produce organic fuels. It is also common to couple Ru-complex electrocatalysts to form a more efficient and selective hybrid system for this application. In this work, we have undertaken a thorough investigation of the redox reaction mechanism of Ru-based electrocatalysts by means of density functional theory (DFT) methods under the experimental conditions that have been previously reported. More specifically, we have studied the electrochemistry and catalytic activity of the [Ru(bpy)(2)(CO)(2)](2+) coordination complex. Our theoretical assessment supports the following catalytic cycle: (i) [Ru(bpy)(2)(CO)(2)](2+) is transformed into [Ru(bpy)(2)(CO)](0) upon two-electron reduction and CO release; (ii) [Ru(bpy)(2)(CO)](0) is protonated to form the [Ru(bpy)(2)(CO)H](+) hydride complex; (iii) CO2 is activated by the hydride complex through an electrophilic addition to form the [Ru(bpy)(2)(CO)(OCHO)](+) intermediate; (iv) the resulting formic acid ligand is released in solution; and, finally, (v) the CO ligand is reattached to the complex to recover the initial [Ru(bpy)(2)(CO)(2)](2+) catalyst.
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7.
  • Shafer, Aaron B. A., et al. (författare)
  • Genomics and the challenging translation into conservation practice
  • 2015
  • Ingår i: Trends in Ecology & Evolution. - : Elsevier. - 0169-5347 .- 1872-8383. ; 30:2, s. 78-87
  • Tidskriftsartikel (refereegranskat)abstract
    • The global loss of biodiversity continues at an alarming rate. Genomic approaches have been suggested as a promising tool for conservation practice as scaling up to genome-wide data can improve traditional conservation genetic inferences and provide qualitatively novel insights. However, the generation of genomic data and subsequent analyses and interpretations remain challenging and largely confined to academic research in ecology and evolution. This generates a gap between basic research and applicable solutions for conservation managers faced with multifaceted problems. Before the real-world conservation potential of genomic research can be realized, we suggest that current infrastructures need to be modified, methods must mature, analytical pipelines need to be developed, and successful case studies must be disseminated to practitioners.
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8.
  • Hintz, William D., et al. (författare)
  • Current water quality guidelines across North America and Europe do not protect lakes from salinization
  • 2022
  • Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 119:9
  • Tidskriftsartikel (refereegranskat)abstract
    • Human-induced salinization caused by the use of road deicing salts, agricultural practices, mining operations, and climate change is a major threat to the biodiversity and functioning of freshwater ecosystems. Yet, it is unclear if freshwater ecosystems are protected from salinization by current water quality guidelines. Leveraging an experimental network of land-based and in-lake mesocosms across North America and Europe, we tested how salinization—indicated as elevated chloride (Cl−) concentration—will affect lake food webs and if two of the lowest Cl− thresholds found globally are sufficient to protect these food webs. Our results indicated that salinization will cause substantial zooplankton mortality at the lowest Cl− thresholds established in Canada (120 mg Cl−/L) and the United States (230 mg Cl−/L) and throughout Europe where Cl− thresholds are generally higher. For instance, at 73% of our study sites, Cl− concentrations that caused a ≥50% reduction in cladoceran abundance were at or below Cl− thresholds in Canada, in the United States, and throughout Europe. Similar trends occurred for copepod and rotifer zooplankton. The loss of zooplankton triggered a cascading effect causing an increase in phytoplankton biomass at 47% of study sites. Such changes in lake food webs could alter nutrient cycling and water clarity and trigger declines in fish production. Current Cl− thresholds across North America and Europe clearly do not adequately protect lake food webs. Water quality guidelines should be developed where they do not exist, and there is an urgent need to reassess existing guidelines to protect lake ecosystems from human-induced salinization.
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9.
  • Fan, Qunping, 1989, et al. (författare)
  • High-performance all-polymer solar cells enabled by a novel low bandgap non-fully conjugated polymer acceptor
  • 2021
  • Ingår i: Science in China Series B. - : Springer Nature. - 1674-7291 .- 1869-1870. ; 64, s. 1380-1388
  • Tidskriftsartikel (refereegranskat)abstract
    • Anon-fully conjugated polymer as a new class of acceptor materials has shown some advantages over its small molecular counterpart when used in photoactive layers for all-polymer solar cells (all-PSCs), despite a low power conversion efficiency (PCE) caused by its narrow absorption spectra. Herein, a novel non-fully conjugated polymer acceptor PFY-2TS with a low bandgap of similar to 1.40 eV was developed, via polymerizing a large pi-fused small molecule acceptor (SMA) building block (namely YBO) with a non-conjugated thioalkyl linkage. Compared with its precursor YBO, PFY-2TS retains a similar low bandgap but a higher LUMO level. Moreover, compared with the structural analog of YBO-based fully conjugated polymer acceptor PFY-DTC, PFY-2TS shows similar absorption spectrum and electron mobility, but significantly different molecular crystallinity and aggregation properties, which results in optimal blend morphology with a polymer donor PBDB-T and better device physical processes in all-PSCs. As a result, PFY-2TS-based all-PSCs achieved a PCE of 12.31% with a small energy loss of 0.56 eV enabled by the reduced non-radiative energy loss (0.24 eV), which is better than that of 11.08% for the PFY-DTC-based ones. Our work clearly demonstrated that non-fully conjugated polymers as a new class of acceptor materials are very promising for the development of high-performance all-PSCs.
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10.
  • Liu, Yanfeng, et al. (författare)
  • In Situ Optical Spectroscopy Demonstrates the Effect of Solvent Additive in the Formation of All-Polymer Solar Cells
  • 2022
  • Ingår i: Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185 .- 1948-7185. ; 13:50, s. 11696-11702
  • Tidskriftsartikel (refereegranskat)abstract
    • 1-Chloronaphthalene (CN) has been a common solvent additive in both fullerene- A nd nonfullerene-based organic solar cells. In spite of this, its working mechanism is seldom investigated, in particular, during the drying process of bulk heterojunctions composed of a donor:acceptor mixture. In this work, the role of CN in all-polymer solar cells is investigated by in situ spectroscopies and ex situ characterization of blade-coated PBDB-T:PF5-Y5 blends. Our results suggest that the added CN promotes self-aggregation of polymer donor PBDB-T during the drying process of the blend film, resulting in enhanced crystallinity and hole mobility, which contribute to the increased fill factor and improved performance of PBDB-T:PF5-Y5 solar cells. Besides, the nonradiative energy loss of the corresponding device is also reduced by the addition of CN, corresponding to a slightly increased open-circuit voltage. Overall, our observations deepen our understanding of the drying dynamics, which may guide further development of all-polymer solar cells.
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