Angepasste Kommunikationssysteme für den effizienten Einsatz in dezentralen elektrischen Versorgungsstrukturen

Angepasste Kommunikationssysteme für den effizienten Einsatz in dezentralen elektrischen Versorgungsstrukturen - In öffentlichen Elektrizitätsnetzen wird der Informationsaustausch seit längerem durch historisch gewachsene und angepasste Systeme erfolgreich bewerkstelligt. Basierend auf einem weiten Erfahrungsspektrum und einer gut ausgebauten Kommunikationsinfrastruktur stellt die informationstechnische Anbindung eines Teilnehmers im öffentlichen Versorgungsnetz primär kein Hemmnis dar. Anders gestaltet sich dagegen die Situation in dezentralen Versorgungsstrukturen. Da die Elektrifizierung von dezentralen Versorgungsgebieten, mittels der Vernetzung vieler verteilter Erzeugungsanlagen und des Aufbaus von nicht an das öffentliche Elektrizitätsnetz angeschlossenen Verteilnetzen (Minigrids), erst in den letzten Jahren an Popularität gewonnen hat, sind nur wenige Projekte bis dato abgeschlossen. Für die informationstechnische Anbindung von Teilnehmern in diesen Strukturen bedeutet dies, dass nur in einem sehr begrenzten Umfang auf Erfahrungswerte bei der Systemauswahl zurückgegriffen werden kann. Im Rahmen der Dissertation ist deshalb ein Entscheidungsfindungsprozess (Leitfaden für die Systemauswahl) entwickelt worden, der neben einem direkten Vergleich von Kommunikationssystemen basierend auf abgeleiteten Bewertungskriterien und Typen, der Reduktion des Vergleichs auf zwei Systemwerte (relativer Erwartungsnutzenzuwachs und Gesamtkostenzuwachs), die Wahl eines geeigneten Kommunikationssystems für die Applikation in dezentralen elektrischen Versorgungsstrukturen ermöglicht. In Anlehnung an die klassische Entscheidungstheorie werden mit der Berechnung eines Erwartungsnutzens je Kommunikationssystems, aus der Gesamtsumme der Einzelprodukte der Nutzwerte und der Gewichtungsfaktor je System, sowohl die technischen Parameter und applikationsspezifischen Aspekte, als auch die subjektiven Bewertungen zu einem Wert vereint. Mit der Ermittlung der jährlich erforderlichen Gesamtaufwendungen für ein Kommunikationssystem bzw. für die anvisierten Kommunikationsaufgaben, in Abhängigkeit der Applikation wird neben dem ermittelten Erwartungsnutzen des Systems, ein weiterer Entscheidungsparameter für die Systemauswahl bereitgestellt. Die anschließende Wahl geeigneter Bezugsgrößen erlaubt die Entscheidungsfindung bzgl. der zur Auswahl stehenden Systeme auf einen Vergleich mit einem Bezugssystem zurückzuführen. Hierbei sind nicht die absoluten Differenzen des Erwartungsnutzen bzw. des jährlichen Gesamtaufwandes von Interesse, sondern vielmehr wie sich das entsprechende System gegenüber dem Normal (Bezugssystem) darstellt. Das heißt, der relative Zuwachs des Erwartungsnutzen bzw. der Gesamtkosten eines jeden Systems ist die entscheidende Kenngröße für die Systemauswahl. Mit dem Eintrag der berechneten relativen Erwartungsnutzen- und Gesamtkostenzuwächse in eine neu entwickelte 4-Quadranten-Matrix kann unter Berücksichtigung der Lage der korrespondierenden Wertepaare eine einfache (grafische) Entscheidung bzgl. der Wahl des für die Applikation optimalsten Kommunikationssystems erfolgen. Eine exemplarisch durchgeführte Systemauswahl, basierend auf den Analyseergebnissen von Kommunikationssystemen für den Einsatz in dezentralen elektrischen Versorgungsstrukturen, veranschaulicht und verifiziert die Handhabung des entwickelten Konzeptes. Die abschließende Realisierung, Modifikation und Test des zuvor ausgewählten Distribution Line Carrier Systems unterstreicht des Weiteren die Effizienz des entwickelten Entscheidungsfindungsprozesses. Dem Entscheidungsträger für die Systemauswahl wird insgesamt ein Werkzeug zur Verfügung gestellt, das eine einfache und praktikable Entscheidungsfindung erlaubt. Mit dem entwickelten Konzept ist erstmals eine ganzheitliche Betrachtung unter Berücksichtigung sowohl der technischen und applikationsspezifischen, als auch der ökonomischen Aspekte und Randbedingungen möglich, wobei das Entscheidungsfindungskonzept nicht nur auf die Systemfindung für dezentrale elektrische Energieversorgungsstrukturen begrenzt ist, sondern auch bei entsprechender Modifikation der Anforderungen, Systemkenngrößen etc. auf andere Applikationsanwendungen übertragen werden.

Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters

The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

Calculation of the electronic properties of neutral and ionized divalent-metal clusters

The electronic properties of neutral and ionized divalent-metal clusters have been studied using a microscopic theory, which takes into account the interplay between van der Waals (vdW) and covalent bonding in the neutral clusters, and the competition between hole delocalization and polarization energy in the ionized clusters. By calculating the ground-state energies of neutral and ionized. Hg_n clusters, we determine the size dependence of the bond character and the ionization potential I_p(n). For neutral Hg_n clusters we obtain a transition from van del Waals to covalent behaviour at the critical size n_c ~ 10-20 atoms. Results for I_p(Hg_n) with n \le 20 are in good agreement with experiments, and suggest that small Hg_n^+ clusters can be viewed as consisting of a positive trimer core Hg_3^+ surrounded by n - 3 polarized neutral atoms.

An attempt on the calculation of relativistic potential energy curves: noble gas difluorides

Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV.

An ab-initio calculation of the Coulomb explosion of N_2 after heavy-ion bombardement

Self-consistent-field calculations for the total potential energy of highly ionized N_2 molecules are presented. We compare these calculations to the experimentally observed energy released in the Coulomb explosion of ionized N_2 molecules created after collision with fast heavy ions. The most important electronic states of the fragment ions are determined.

Many-electron relativistic calculation and interpretation of atomic processes in time dependent heavy-ion scattering

The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

Calculation of isomer shift in Mössbauer spectroscopy

The approximations normally used in the calculation of the isomer shift are compared with the exact expressions using Dirac-Slater orbitals and a three-parameter Fermi-type nuclear charge distribution. The nonuniformity of the electronic density over the nuclear volume affects the results. Different choices of the nuclear surface thickness t and the radius c in the protonic density P_N (\gamma) also affects the isomer shift differently even though the values are chosen to yield a given value of \delta . The change in the electronic charge density which is caused by the alteration of P_N (\gamma) in the ground state and excited state of the nucleus is discussed using two extrememodels and the possible influence on the observable isomer shift is estimated.

Calculation of the hyperfine structure transition energy and lifetime in the one-electron Bi^82+ ion

We calculate the energy and lifetime of the ground state hyperfine structure transition in one-electron Bi^82+ . The influence of various distributions of the magnetic moment and the electric charge in the nucleus ^209_83 Bi on energy and lifetime is studied.

The Li-like KLL-Auger spectrum of foil excitation Ne-projectiles

KLL-Auger transitions of the three electron system in Ne have been recorded in a coincidence experiment frec of contaminants from other systems. Energies as well as intensities are compared with calculated values.

Femtosecond pump-probe study of the spreading and recurrence of a vibrational wave packet in Na_2

The motion of a vibrational wave packet in the bound A(^1 \summe^+_u) electronic state of the sodium dimer is detected in a femtosecond pump/probe molecular beam experiment. For short times harmonic motion is seen in the total ion yield of Na^+_2 as a function of delay time between the two laser pulses. The spreading of the wave packet results in the loss of the periodic variation of the ion signal. For longer delay times (47 ps) the wave packet regains its initial form which is reflected in the revival structure of the Na^+_2 signal. Time-dependent quantum calculations reproduce the measured effects.

Femtosecond time-resolved molecular multiphoton ionization and fragmentation of Na_2

We present a comparison between experimental and theoretical results for pump/probe multiphoton ionizing transitions of the sodium dimer, initiated by femtosecond laser pulses. It is shown that the motion of vibrational wavepackets in two electronic states is probed simultaneously and their dynamics is reflected in the total Na^+_2 ion signal which is recorded as a function of the time delay between pump and probe pulse. The time dependent quantum calculations demonstrate that two ionization pathways leading to the same final states of the molecularion exist: one gives an oscillating contribution to the ion signal, the other yields a constant background. From additional measurements of the Na^+ -transient photofragmentation spectrum it is deduced that another ionization process leading to different final ionic states exists. The process includes the excitation of a doubly excitedbound Rydberg state. This conclusion is supported by the theoretical simulation.

Relativistic LCAO with Minimax Principle and New Balanced Basis Sets

Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major means for good projection power against the negative continuum. The minimax two-component spinor linear combination of atomic orbitals (LCAO) is applied in the present work for both light and super-heavy one-electron systems, providing good approximations in the whole energy spectrum, being close to the benchmark minimax finite element method (FEM) values and without spurious and contaminated states, in contrast to the presence of these artifacts in the traditional four-component spinor LCAO. The variational stability assures that minimax LCAO is bounded from below. New balanced basis sets, kinetic and potential defect balanced (TVDB), following the minimax idea, are applied with the Dirac Hamiltonian. Its performance in the same super-heavy one-electron quasi-molecules shows also very good projection capability against variational collapse, as the minimax LCAO is taken as the best projection to compare with. The TVDB method has twice as many basis coefficients as four-component spinor LCAO, which becomes now linear and overcomes the disadvantage of great time-consumption in the minimax method. The calculation with both the TVDB method and the traditional LCAO method for the dimers with elements in group 11 of the periodic table investigates their difference. New bigger basis sets are constructed than in previous research, achieving high accuracy within the functionals involved. Their difference in total energy is much smaller than the basis incompleteness error, showing that the traditional four-spinor LCAO keeps enough projection power from the numerical atomic orbitals and is suitable in research on relativistic quantum chemistry. In scattering investigations for the same comparison purpose, the failure of the traditional LCAO method of providing a stable spectrum with increasing size of basis sets is contrasted to the TVDB method, which contains no spurious states already without pre-orthogonalization of basis sets. Keeping the same conditions including the accuracy of matrix elements shows that the variational instability prevails over the linear dependence of the basis sets. The success of the TVDB method manifests its capability not only in relativistic quantum chemistry but also for scattering and under the influence of strong external electronic and magnetic fields. The good accuracy in total energy with large basis sets and the good projection property encourage wider research on different molecules, with better functionals, and on small effects.