Browsing by Subject "CURRENTS"

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  • Baryshnikov, Glib; Valiev, Rashid R.; Nasibullin, Rinat T.; Sundholm, Dage; Kurten, Theo; Ågren, Hans (2020)
    The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18] carbon is only one member of the class of cyclo[n]carbons-standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not been thoroughly investigated. In this work, we calculate the magnetically induced current density of cyclo[n]carbons in order to elucidate how electron delocalization and aromatic properties change with the size of the molecular ring (n), where n is an even number between 6 and 100. We find that the Hiickel rules for aromaticity (4k + 2) and antiaromaticity (4k) become degenerate for large C-n rings (n > 50), which can be understood as a transition from a delocalized electronic structure to a nonaromatic structure with localized current density fluxes in the triple bonds. Actually, the calculations suggest that cyclo[n]carbons with n > 50 are nonaromatic cyclic polyalkynes. The influence of the amount of nonlocal exchange and the asymptotic behavior of the exchange-correlation potential of the employed density functionals on the strength of the magnetically induced ring current and the aromatic character of the large cyclo[n]carbons is also discussed.
  • Veske, Mihkel; Kyritsakis, Andreas; Djurabekova, Flyura; Sjobak, Kyrre Ness; Aabloo, Alvo; Zadin, Vahur (2020)
    We propose a method to directly couple molecular dynamics, the finite element method, and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field-emitting tip under thermal runaway by fully including the three-dimensional space-charge effects. We also present a comparison of the runaway process between two tip geometries of different widths. The results show with high statistical significance that in the case of sufficiently narrow field emitters, the thermal runaway occurs in cycles where intensive neutral evaporation alternates with cooling periods. The comparison with previous works shows that the evaporation rate in the regime of intensive evaporation is sufficient to ignite a plasma arc above the simulated field emitters.
  • Juusola, L.; Andreeova, K.; Amm, O.; Kauristie, K.; Milan, S. E.; Palmroth, M.; Partamies, N. (2010)
  • Yan, Yu; Huang, Kaiyue; Shao, Dongdong; Xu, Yingjun; Gu, Wei (2019)
    Satellite remote sensing data, such as moderate resolution imaging spectroradiometers (MODIS) and advanced very high-resolution radiometers (AVHRR), are being widely used to monitor sea ice conditions and their variability in the Bohai Sea, the southernmost frozen sea in the Northern Hemisphere. Monitoring the characteristics of the Bohai Sea ice can provide crucial information for ice disaster prevention for marine transportation, oil field operation, and regional climate change studies. Although these satellite data cover the study area with fairly high spatial resolution, their typically limited cloudless images pose serious restrictions for continuous observation of short-term dynamics, such as sub-seasonal changes. In this study, high spatiotemporal resolution (500 m and eight images per day) geostationary ocean color imager (GOCI) data with a high proportion of cloud-free images were used to monitor the characteristics of the Bohai Sea ice, including area and thickness. An object-based feature extraction method and an albedo-based thickness inversion model were used for estimating sea ice area and thickness, respectively. To demonstrate the efficacy of the new dataset, a total of 68 GOCI images were selected to analyze the evolution of sea ice area and thickness during the winter of 2012-2013 with severe sea ice conditions. The extracted sea ice area was validated using Landsat Thematic Mapper (TM) data with higher spatial resolution, and the estimated sea ice thickness was found to be consistent with in situ observation results. The entire sea ice freezing-melting processes, including the key events such as the day with the maximum ice area and the first and last days of the frozen season, were better resolved by the high temporal-resolution GOCI data compared with MODIS or AVHRR data. Both characteristics were found to be closely correlated with cumulative freezing/melting degree days. Our study demonstrates the applicability of the GOCI data as an improved dataset for studying the Bohai Sea ice, particularly for purposes that require high temporal resolution data, such as sea ice disaster monitoring.
  • Li, T.; Chen, M. Z.; Zhang, C. L.; Nazarewicz, W.; Kortelainen, M. (2020)
    Background: An electron localization function was originally introduced to visualize in positional space bond structures in molecules. It became a useful tool to describe electron configurations in atoms, molecules, and solids. In nuclear physics, a nucleon localization function (NLF) has been used to characterize cluster structures in light nuclei, formation of fragments in fission, and pasta phases appearing in the inner crust of neutron stars. Purpose: We use the NLF to study the nuclear response to fast rotation. Methods: We generalize the NLF to the case of nuclear rotation. The extended expressions involve both timeeven and time-odd local particle and spin densities and currents. Since the current density and density gradient contribute to the NLF primarily at the surface, we propose a simpler spatial measure given by the kinetic-energy density. Illustrative calculations for the superdeformed yrast band of Dy-152 were carried out by using the cranked Skyrme-Hartree-Fock method. We also employed the cranked harmonic-oscillator model to gain insights into spatial patterns revealed by the NLF at high angular momentum. Results: In the case of a deformed rotating nucleus, several NLFs can be introduced, depending on the definition of the spin-quantization axis, direction of the total angular momentum, and self-consistent symmetries of the system. Contributions to the NLF from the current density, spin-current tensor density, and density gradient terms are negligible in the nuclear interior. The oscillating pattern of the simplified NLF can be explained in terms of a constructive interference between kinetic-energy and particle densities. The characteristic nodal pattern seen in the NLF in the direction of major axis of a rotating nucleus comes from single-particle orbits carrying large aligned angular momentum. The variation of the NLF along the minor axis of the nucleus can be traced back to deformation-aligned orbits. Conclusions: The NLF allows a simple interpretation of the shell structure evolution in the rotating nucleus in terms of the angular-momentum alignment of individual nucleons. We expect that the NLF will be very useful for the characterization and visualization of other collective modes in nuclei and time-dependent processes.
  • Ridley, Michael; Kantorovich, Lev; van Leeuwen, Robert; Tuovinen, Riku (2021)
    Using the recently developed time-dependent Landauer-Buttiker formalism and Jefimenko's retarded solutions to the Maxwell equations, we show how to compute the time-dependent electromagnetic field produced by the charge and current densities in nanojunctions out of equilibrium. We then apply this formalism to a benzene ring junction and show that geometry-dependent quantum interference effects can be used to control the magnetic field in the vicinity of the molecule. Then, treating the molecular junction as a quantum emitter, we demonstrate clear signatures of the local molecular geometry in the nonlocal radiated power.