Recent Submissions

  • Intervention Options to Accelerate Ecosystem Recovery From Coastal Eutrophication

    Duarte, Carlos M.; Krause-Jensen, Dorte (Frontiers Media SA, 2018-12-11)
    Three decades following the onset of efforts to revert widespread eutrophication of coastal ecosystems, evidence of improvement of ecosystem status is growing. However, cumulative pressures have developed in parallel to eutrophication, including those associated with climate change, such as warming, deoxygenation, ocean acidification and increased runoff. These additional pressures risk countering efforts to mitigate eutrophication and arrest coastal ecosystems in a state of eutrophication despite the efforts and significant resources already invested to revert coastal eutrophication. Here we argue that the time has arrived for a broader, more comprehensive approach to intervening to control eutrophication. Options for interventions include multiple levers controlling major pathways of nutrient budgets of coastal ecosystems, i.e., nutrient inputs, which is the intervention most commonly deployed, nutrient export, sequestration in sediments, and emissions of nitrogen to the atmosphere as N2 gas (denitrification). The levers involve local-scale hydrological engineering to increase flushing and nutrient export from (semi)enclosed coastal systems, ecological engineering such as sustainable aquaculture of seaweeds and mussels to enhance nutrient export and restoration of benthic habitats to increase sequestration in sediments as well as denitrification, and geo-engineering approaches including, with much precaution, aluminum injections in sediments. These proposed supplementary management levers to reduce eutrophication involve ecosystem-scale intervention and should be complemented with policy actions to protect benthic ecosystem components.Three decades following the onset of efforts to revert widespread eutrophication of coastal ecosystems, evidence of improvement of ecosystem status is growing. However, cumulative pressures have developed in parallel to eutrophication, including those associated with climate change, such as warming, deoxygenation, ocean acidification and increased runoff. These additional pressures risk countering efforts to mitigate eutrophication and arrest coastal ecosystems in a state of eutrophication despite the efforts and significant resources already invested to revert coastal eutrophication. Here we argue that the time has arrived for a broader, more comprehensive approach to intervening to control eutrophication. Options for interventions include multiple levers controlling major pathways of nutrient budgets of coastal ecosystems, i.e., nutrient inputs, which is the intervention most commonly deployed, nutrient export, sequestration in sediments, and emissions of nitrogen to the atmosphere as N2 gas (denitrification). The levers involve local-scale hydrological engineering to increase flushing and nutrient export from (semi)enclosed coastal systems, ecological engineering such as sustainable aquaculture of seaweeds and mussels to enhance nutrient export and restoration of benthic habitats to increase sequestration in sediments as well as denitrification, and geo-engineering approaches including, with much precaution, aluminum injections in sediments. These proposed supplementary management levers to reduce eutrophication involve ecosystem-scale intervention and should be complemented with policy actions to protect benthic ecosystem components.
  • Phylogenetically diverse endophytic bacteria from desert plants induce transcriptional changes of tissue-specific ion transporters and salinity stress in Arabidopsis thaliana

    Eida, Abdul Aziz; Alzubaidy, Hanin S.; Zélicourt, Axel de; Synek, Lukas; Alsharif, Wiam; Lafi, Feras Fawzi; Hirt, Heribert; Saad, Maged (Elsevier BV, 2018-12-07)
    Salinity severely hampers crop productivity worldwide and plant growth promoting bacteria could serve as a sustainable solution to improve plant growth under salt stress. However, the molecular mechanisms underlying salt stress tolerance promotion by beneficial bacteria remain unclear. In this work, six bacterial isolates from four different desert plant species were screened for their biochemical plant growth promoting traits and salinity stress tolerance promotion of the unknown host plant Arabidopsis thaliana. Five of the isolates induced variable root phenotypes but could all increase plant shoot and root weight under salinity stress. Inoculation of Arabidopsis with five isolates under salinity stress resulted in tissue-specific transcriptional changes of ion transporters and reduced Na+/K+ shoot ratios. The work provides first insights into the possible mechanisms and the commonality by which phylogenetically diverse bacteria from different desert plants induce salinity stress tolerance in Arabidopsis. The bacterial isolates provide new tools for studying abiotic stress tolerance mechanisms in plants and a promising agricultural solution for increasing crop yields in semi-arid regions.
  • Divergence between bread wheat and Triticum militinae in the powdery mildew resistance QPm.tut-4A locus and its implications for cloning of the resistance gene

    Janáková, Eva; Jakobson, Irena; Peusha, Hilma; Abrouk, Michael; Škopová, Monika; Šimková, Hana; Šafář, Jan; Vrána, Jan; Doležel, Jaroslav; Järve, Kadri; Valárik, Miroslav (Springer Nature, 2018-12-07)
    A segment of Triticum militinae chromosome 7G harbors a gene(s) conferring powdery mildew resistance which is effective at both the seedling and the adult plant stages when transferred into bread wheat (T. aestivum). The introgressed segment replaces a piece of wheat chromosome arm 4AL. An analysis of segregating materials generated to positionally clone the gene highlighted that in a plant heterozygous for the introgression segment, only limited recombination occurs between the introgressed region and bread wheat 4A. Nevertheless, 75 genetic markers were successfully placed within the region, thereby confining the gene to a 0.012 cM window along the 4AL arm. In a background lacking the Ph1 locus, the localized rate of recombination was raised 33-fold, enabling the reduction in the length of the region containing the resistance gene to a 480 kbp stretch harboring 12 predicted genes. The substituted segment in the reference sequence of bread wheat cv. Chinese Spring is longer (640 kbp) and harbors 16 genes. A comparison of the segments’ sequences revealed a high degree of divergence with respect to both their gene content and nucleotide sequence. Of the 12 T. militinae genes, only four have a homolog in cv. Chinese Spring. Possible candidate genes for the resistance have been identified based on function predicted from their sequence.
  • Fabrication of Self-Entangled 3-D Carbon Nanotube Networks from Metal-Organic Frameworks for Li-Ion Batteries

    Wang, Xinbo; Yin, Hang; Sheng, Guan; Wang, Wenxi; Zhang, Xixiang; Lai, Zhiping (American Chemical Society (ACS), 2018-12-07)
    Three-dimensional (3D) carbon nanomaterial assemblies are of great interest in emerging applications including electronic devices and energy storage because of their extraordinary high electrical conductivity, mechanical and thermal properties. However, the existing synthetic procedures of these materials are quite complex and energy-intensive. Herein, a facile approach is developed for fabricating a self-entangled carbon nanotube (CNT) network under convenient conditions (400 ℃ for 1 hour), breaking the critical limitations of the current available methods. The keys of forming such 3D CNT network are the fragmentation of the sacrificial MOFs into nano-sized particles, the reduction of metal elements in MOFs to highly active nanocatalysts by introducing hydrogen, and the supplement of external carbon source by introducing ethyne. In addition, the highly conductive 3D porous CNT network facilitates electron transfer and provides an excellent platform for high-performance Li-ion batteries (LIB).
  • Fabrication of Silicon Hierarchical Structures for Solar Cell Applications

    Wang, Hsin-Ping; Dharmaraj, Periyanagounder; Li, An-Cheng; He, Jr-Hau (Institute of Electrical and Electronics Engineers (IEEE), 2018-12-07)
    Hierarchical silicon structures consisting of micropyramids and nanowire arrays are fabricated by two-step chemical etching processes aimed at achieving cost and time effectiveness constraints without using any expensive vacuum system or complicated lithography process. The hierarchical structures can suppress the average reflectance to as low as 4.3% from 300 to 1100 nm without causing poor minority carrier lifetimes, exhibiting excellent broadband light-harvesting abilities with minimal recombination losses, which is the key point to design high performance nanostructured solar cells. By utilizing hierarchical structures in practical solar cells application, the short-circuit current density (JSC) shows a significant enhancement from 21.5 to 28.7 mA/cm2, and the conversion efficiency is enhanced by a factor of 35%. Such a significant enhancement is attributed not only to the superior light harvesting achieved by hierarchical structures but also to the benefit of small electrical losses in the solar cells. Thus, the concept and technique presented in this study open avenues for developing high-performance structure solar devices.
  • Metal-ligand interface in the chemical reactions of ligand protected noble metal clusters

    Krishnadas, Kumaranchira Ramankutty; Natarajan, Ganapati; Baksi, Ananya; Ghosh, Atanu; Khatun, Esma; Pradeep, Thalappil (American Chemical Society (ACS), 2018-12-06)
    We discuss the role of the metal-ligand (M-L) interfaces in the chemistry of ligand protected, atomically precise noble metal clusters, a new and expanding family of nanosystems, in solution as well as in gas phase. A few possible mechanisms in which the structure and dynamics of M-L interfaces could trigger intercluster exchange reactions are presented first. How interparticle chemistry can be a potential mechanism of Ostwald ripening, a well-known particle coarsening process, is also discussed. Reaction of Ag59(2,5-DCBT)32 (DCBT = dichlorobenzenethiol) with 2,4-DCBT leading to the formation of Ag44(2,4-DCBT)30 is presented, demonstrating the influence of the ligand structure in ligand-induced chemical transformations of clusters. We also discuss structural isomerism of clusters such as Ag44(SR)30 (-SR = alkyl/aryl thiolate) in gas phase wherein the occurrence of isomerism is attributed to the structural rearrangements in the M-L bonding network. Interfacial bonding between Au25(SR)18 clusters leading to the formation of cluster dimers and trimers is also discussed. Finally, we show that desorption of phosphine and hydride ligands on a silver cluster, [Ag18(TPP)10H16]2+ (TPP = triphenylphosphine) in gas phase, lead to the formation of a naked silver cluster of precise nuclearity, such as Ag17+. We demonstrate that the nature of the M-L interfaces, i.e., the oxidation state of metal atoms, structure of the ligand, M-L bonding network, etc., play key roles in the chemical reactivity of clusters. The structure, dynamics and chemical reactivity of nanosystems in general are to be explored together to obtain new insights into their emerging science.
  • Thermodynamically Stable Two-Phase Equilibrium Calculation of Hydrocarbon Mixtures with Capillary Pressure

    Li, Yiteng; Kou, Jisheng; Sun, Shuyu (American Chemical Society (ACS), 2018-12-05)
    With conventional reservoirs being depleted, unconventional reservoirs play a significant role in worldwide energy supply. Even though the exploitation of unconventional resources has achieved unprecedentedly great success, flow mechanisms and the underneath phase behavior are not clearly illustrated. Recent studies indicate that the confined space in the nanoscale and the considerable capillary pressure result in a significant deviation of fluid properties from their bulk properties. Failure to incorporate these effects will lead to inaccurate estimation of reservoir performance. As a consequence, the confinement effect and capillary pressure should be taken into account to accurately characterize the phase behavior in unconventional reservoirs. In this study, the capillary effect is incorporated into phase equilibrium calculations at constant moles, volume, and temperature, which is believed to have advantages over phase equilibrium calculations at constant moles, pressure, and temperature in many cases. We develop evolution equations for moles and volume using the laws of thermodynamics and Onsager’s principle. A thermodynamically stable numerical algorithm is constructed, which is the extension of our previous work, by introducing a generalized Onsager coefficient matrix. The new algorithm exhibits better performance in efficiency and accuracy by simultaneously solving the evolutionary equations. At the equilibrium state, the pressure inequality resulting from the capillary pressure is spontaneously satisfied. In addition, by properly selecting the initial approximation for phase equilibrium calculations, we obtain a physically meaningful transition process with uniform phase identification. A number of numerical examples is presented to demonstrate the robust performance of the proposed model. It is found that capillary pressure affects phase composition and distribution. The bubble point pressure is suppressed under capillary effect, while the dew point pressure exhibits complex behavior: increasing in the upper branch and decreasing in the lower branch of the dew point curve. In the limit of zero capillarity, our simulation results are consistent with the conventional isothermal–isochoric flash calculation.
  • Fast adaptation of tropical diatoms to increased warming with trade-offs

    Jin, Peng; Agusti, Susana (Springer Nature, 2018-12-05)
    Ocean warming with climate change is forcing marine organisms to shift their distributions polewards and phenology. In warm tropical seas, evolutionary adaptation by local species to warming will be crucial to avoid predicted desertification and reduction in diversity. However, little is known about the adaptation of phytoplankton in warm seas. Across the ocean, diatomic microalgae are the main primary producers in cold waters; they also contribute to tropical communities where they play a necessary role in the biological pump. Here we show that four species of diatoms isolated from the tropical Red Sea adapted to warming conditions (30 °C) after 200–600 generations by using various thermal strategies. Two of the warming adapted species increased their optimal growth temperature (Topt) and maximum growth rate. The other two diatoms did not increase Topt and growth, but shifted from specialist to generalist increasing their maximum critical thermal limit. Our data show that tropical diatoms can adapt to warming, although trade offs on photosynthetic efficiency, high irradiance stress, and lower growth rate could alter their competitive fitness. Our findings suggest that adaptive responses to warming among phytoplankton could help to arrest the sharp decline in diversity resulting from climate change that is predicted for tropical waters.
  • UAV Pathplanning Dataset & Benchmark

    Smith, Neil; Moehrle, Nils; Goesele, Michael; Heidrich, Wolfgang (2018-12-04)
  • Contrasting population genetic structure in three aggregating groupers (Percoidei: Epinephelidae) in the Indo-West Pacific: the importance of reproductive mode

    Ma, Ka Yan; Van Herwerden, Lynne; Newman, Stephen J.; Berumen, Michael L.; Choat, John Howard; Chu, Ka Hou; Sadovy de Mitcheson, Yvonne (Springer Nature, 2018-12-04)
    Understanding the factors shaping population genetic structure is important for evolutionary considerations as well as for management and conservation. While studies have revealed the importance of palaeogeographic changes in shaping phylogeographic patterns in multiple marine fauna, the role of reproductive behaviour is rarely considered in reef fishes. We investigated the population genetics of three commercially important aggregating grouper species in the Indo-West Pacific, namely the camouflage grouper Epinephelus polyphekadion, the squaretail coral grouper Plectropomus areolatus, and the common coral trout P. leopardus, with similar life histories but distinct spatio-temporal characteristics in their patterns of forming spawning aggregations. By examining their mitochondrial control region and 9-11 microsatellite markers, we found an overarching influence of palaeogeographic events in the population structure of all species, with genetic breaks largely coinciding with major biogeographic barriers. The divergence time of major lineages in these species coincide with the Pleistocene glaciations. Higher connectivity is evident in E. polyphekadion and P. areolatus that assemble in larger numbers at fewer spawning aggregations and in distinctive offshore locations than in P. leopardus which has multiple small, shelf platform aggregations. While palaeogeographic events played an important role in shaping the population structure of the target species, the disparity in population connectivity detected may be partly attributable to differences in their reproductive behaviour, highlighting the need for more investigations on this characteristic and the need to consider reproductive mode in studies of connectivity and population genetics.
  • Rhizosheath microbial community assembly of sympatric desert speargrasses is independent of the plant host

    Marasco, Ramona; Mosqueira, María J.; Fusi, Marco; Ramond, Jean-Baptiste; Merlino, Giuseppe; Booth, Jenny Marie; Maggs-Kölling, Gillian; Cowan, Don A.; Daffonchio, Daniele (Springer Nature, 2018-12-04)
    The rhizosheath-root system is an adaptive trait of sandy-desert speargrasses in response to unfavourable moisture and nutritional conditions. Under the deserts' polyextreme conditions, plants interact with edaphic microorganisms that positively affect their fitness and resistance. However, the trophic simplicity and environmental harshness of desert ecosystems have previously been shown to strongly influence soil microbial community assembly. We hypothesize that sand-driven ecological filtering constrains the microbial recruitment processes in the speargrass rhizosheath-root niche, prevailing over the plant-induced selection. Bacterial and fungal communities from the rhizosheath-root compartments (endosphere root tissues, rhizosheath and rhizosphere) of three Namib Desert speargrass species (Stipagrostis sabulicola, S. seelyae and Cladoraphis spinosa) along with bulk sand have been studied to test our hypothesis. To minimize the variability determined by edaphic and climatic factors, plants living in a single dune were studied. We assessed the role of plant species vs the sandy substrate on the recruitment and selection, phylogenetic diversity and co-occurrence microbial networks of the rhizosheath-root system microbial communities. Microorganisms associated with the speargrass rhizosheath-root system were recruited from the surrounding bulk sand population and were significantly enriched in the rhizosheath compartments (105 and 104 of bacterial 16S rRNA and fungal ITS copies per gram of sand to up to 108 and 107 copies per gram, respectively). Furthermore, each rhizosheath-root system compartment hosted a specific microbial community demonstrating strong niche-partitioning. The rhizosheath-root systems of the three speargrass species studied were dominated by desert-adapted Actinobacteria and Alphaproteobacteria (e.g. Lechevalieria, Streptomyces and Microvirga) as well as saprophytic Ascomycota fungi (e.g. Curvularia, Aspergillus and Thielavia). Our results clearly showed a random phylogenetic turnover of rhizosheath-root system associated microbial communities, independent of the plant species, where stochastic factors drive neutral assembly. Co-occurrence network analyses also indicated that the bacterial and fungal community members of the rhizosheath-root systems established a higher number of interactions than those in the barren bulk sand, suggesting that the former are more stable and functional than the latter. Our study demonstrates that the rhizosheath-root system microbial communities of desert dune speargrasses are stochastically assembled and host-independent. This finding supports the concept that the selection determined by the desert sand prevails over that imposed by the genotype of the different plant species.
  • Enabling thin-film transistor technologies and the device metrics that matter

    Paterson, Alexandra F.; Anthopoulos, Thomas D. (Springer Nature, 2018-12-04)
    The field-effect transistor kickstarted the digital revolution that propelled our society into the information age. One member of the now large family of field-effect devices is the thin-film transistor (TFT), best known for its enabling role in modern flat-panel displays. TFTs can be used in all sorts of innovative applications because of the broad variety of materials they can be made from, which give them diverse electrical and mechanical characteristics. To successfully utilize TFT technologies in a variety of rapidly emerging applications, such as flexible, stretchable and transparent large-area microelectronics, there are a number of metrics that matter.
  • Design and Provision of Traffic Grooming for Optical Wireless Data Center Networks

    Celik, Abdulkadir; AlGhadhban, Amer; Shihada, Basem; Alouini, Mohamed-Slim (IEEE, 2018-12-03)
    Traditional wired data center networks (DCNs) suffer from cabling complexity, lack flexibility, and are limited by the speed of digital switches. In this paper, we alternatively develop a top-down traffic grooming (TG) approach to the design and provisioning of mission-critical optical wireless DCNs. While switches are modeled as hybrid optoelectronic cross-connects, links are modeled as wavelength division multiplexing (WDM) capable free-space optic (FSO) channels. Using the standard TG terminology, we formulate the optimal mixed-integer TG problem considering the virtual topology, flow conversation, connection topology, non-bifurcation, and capacity constraints. Thereafter, we develop a fast yet efficient sub-optimal solution which grooms mice flows (MFs) and mission-critical flows (CFs) and forward on predetermined rack-to-rack (R2R) lightpaths. On the other hand, elephant flows (EFs) are forwarded over dedicated server- to-server (S2S) express lightpaths whose routes and capacity are dynamically determined based on the availability of wavelength and capacity. To prioritize the CFs, we consider low and high priority queues and analyze the delay characteristics such as waiting times, maximum hop counts, and blocking probability. As a result of grooming the sub-wavelength traffic and adjusting the wavelength capacities, numerical results show that the proposed solutions can achieve significant performance enhancement by utilizing the bandwidth more efficiently, completing the flows faster than delay sensitivity requirements, and avoiding the traffic congestion by treating EFs and MFs separately.
  • Rates and drivers of Red Sea plankton community metabolism

    López-Sandoval, Daffne C.; Rowe, Katherine; Carillo-de-Albonoz, Paloma; Duarte, Carlos M.; Agusti, Susana (Copernicus GmbH, 2018-12-03)
    Resolving the environmental drivers shaping planktonic communities is fundamental to understanding their variability, present and future, across the ocean. More specifically, resolving the temperature-dependence of planktonic communities in low productive waters is essential to predict the response of marine ecosystems to warming scenarios, as ocean warming leads to oligotrophication of the subtropical ocean. Here we quantified plankton metabolic rates along the Red Sea, a unique oligotrophic and warm environment, and analysed the drivers that regulate gross primary production (GPP), community respiration (CR) and the net community production (NCP). The study was conducted on six oceanographic surveys following a north-south transect along Saudi Arabian coasts. Our findings revealed that Chl-a specific GPP and CR rates increased with increasing temperature (R2=0.41 and 0.19, respectively, P<0.001 in both cases), with a higher activation energy (AE) for GPP (1.2±0.17eV) than for CR (0.73±0.17eV). The higher AE for GPP than for CR resulted in a positive relationship between NCP and temperature. This unusual relationship is likely driven by (1) the relatively higher nutrient availability found towards the warmer region (the South of the Red Sea), and which favours GPP rates above the threshold that separates autotrophic from heterotrophic communities (1.7mmolO2m−3d−1). (2) Due to the arid nature, the basin lacks riverine and terrestrial inputs of organic carbon to subsidise a higher metabolic response of heterotrophic communities, thus constraining CR rates. Our study demonstrates that GPP increases steeply with increasing temperature in the warm ocean when relatively high nutrient inputs are present.
  • Direct radiative effect of dust-pollution interactions

    Klingmüller, Klaus; Lelieveld, Jos; Karydis, Vlassis A.; Stenchikov, Georgiy L. (Copernicus GmbH, 2018-12-03)
    The chemical ageing of aeolian dust, through interactions with air pollution, affects the optical and hygroscopic properties of the mineral particles and hence their atmospheric residence time and climate forcing. Conversely, the chemical composition of the dust particles and their role as coagulation partners impact the abundance of particulate air pollution. This results in an anthropogenic radiative forcing associated with mineral dust notwithstanding the natural origin of most aeolian dust. Using the atmospheric chemistry climate model EMAC with a detailed parametrisation of ageing processes and an emission scheme accounting for the chemical composition of desert soils, we study the direct radiative forcing globally and regionally. Our results indicate large positive and negative forcings, depending on the region. The predominantly negative forcing at the top of the atmosphere over large parts of the dust belt, from West Africa to East Asia, attains a maximum of about −2W/m2 south of the Sahel, in contrast to a positive forcing over India. Globally averaged, these forcings partially counterbalance, resulting in a net negative forcing of −0.05W/m2, which nevertheless represents a considerable fraction of the total dust forcing.
  • Sustainable Alkylation of Unactivated Esters and Amides with Alcohols Enabled by Manganese Catalysis

    Jang, Yoon Kyung; Krückel, Tobias; Rueping, Magnus; El-Sepelgy, Osama (American Chemical Society (ACS), 2018-12-03)
    The first example of manganese-catalyzed C-alkylation of the carboxylic acid derivatives is reported. The bench-stable homogeneous manganese complex enables the transformation of the renewable alcohol and carboxylic acid derivative feedstock to higher value esters and amides. The reaction operates via hydrogen autotransfer and ideally produces water as the only side product. Importantly, aliphatic-, benzylic-, and heterocyclic-containing alcohols can be used as alkylating reagents, eliminating the need for mutagenic alkyl halides.
  • Ferromagnet-free all-electric spin Hall transistors

    Choi, Won Young; Kim, Hyung-jun; Chang, Joonyeon; Han, Suk Hee; Abbout, Adel; Saidaoui, Hamed Ben Mohamed; Manchon, Aurélien; Lee, Kyung-Jin; Koo, Hyun Cheol (American Chemical Society, 2018-12)
    Spin field effect transistor, an essential building block for spin information processing, shows promise for energy-efficient computing. Despite steady progress, it suffers from a low output signal because of low spin injection and detection efficiencies. We demonstrate that this low-output obstacle can be overcome by utilizing direct and inverse spin Hall effects for spin injection and detection, respectively, without a ferromagnetic component. The output voltage of our all-electric spin Hall transistor is about two orders of magnitude larger than previously reported spin transistors based on ferromagnets or quantum point-contacts. Moreover, the symmetry of spin Hall effect allows all-electric spin Hall transistors to effectively mimic n-type and p-type devices, opening a way of realizing the complementary functionality.
  • The activity of indenylidene derivatives in olefin metathesis catalysts

    Voccia, Maria; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert (Beilstein Institut, 2018-11-30)
    The first turnover event of an olefin metathesis reaction using a new family of homogenous Ru-based catalysts bearing modified indenylidene ligands has been investigated, using methoxyethylene as a substrate. The study is carried out by means of density functional theory (DFT). The indenylidene ligands are decorated with ortho-methyl and isopropyl groups at both ortho positions of their phenyl ring. DFT results highlight the more sterically demanding indenylidenes have to undergo a more exothermic first phosphine dissociation step. Overall, the study emphasises advantages of increased steric hindrance in promoting the phosphine release, and the relative stability of the corresponding metallacycle over classical ylidene ligands. Mayer bond orders and steric maps provide structural reasons for these effects, whereas NICS aromaticity and conceptual DFT confirm that the electronic parameters do not play a significant role.
  • Investigation of the turbulent flame structure and topology at different Karlovitz numbers using the tangential stretching rate index

    Manias, Dimitris M.; Tingas, Alexandros; Hernández Pérez, Francisco E.; Malpica Galassi, Riccardo; Ciottoli, Pietro P.; Valorani, Mauro; Im, Hong G. (Elsevier BV, 2018-11-30)
    Turbulent premixed flames at high Karlovitz numbers exhibit highly complex structures in different reactive scalar fields to the extent that the definition of the flame front in an unambiguous manner is not straightforward. This poses a significant challenge in characterizing the observable turbulent flame behaviour such as the flame surface density, turbulent burning velocity, and so on. Turbulent premixed flames are reactive flows involving physical and chemical processes interacting over a wide range of time scales. By recognizing the multi-scale nature of reactive flows, we analyze the topology and structure of two direct numerical simulation cases of turbulent H2/air premixed flames, in the thin reaction zone and distributed combustion regimes, using tools derived from the computational singular perturbation (CSP) method and augmented by the tangential stretching rate (TSR) analysis. CSP allows to identify the local time scale decomposition of the multi-scale problem in its slow and fast components, while TSR allows to identify the most energetic time scale during both the explosive and dissipative regime of the reactive flow dynamics together with the identification of the flame front in an unambiguous manner. Before facing the complexity of the turbulent flow regime, we carry out a preliminary analysis of a one-dimensional laminar premixed flame in view of highlighting similarities and differences between laminar and turbulent cases. Subsequently, it is shown that the TSR metric provides a reliable way to identify the turbulent flame topologies.
  • Band Gap Control in Bilayer Graphene by Co-Doping with B-N Pairs

    Alattas, Maha Hassan Mohssen; Schwingenschlögl, Udo (Springer Nature, 2018-11-30)
    The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.

View more