<p>Na regionalnom planu evidentne su potrebe za visokim energetskim performansama, promenom strukture izvora energije i modernizacijom energetske infrastrukture, što zahteva novi i inoviran razvojni put praćen korenitim promenama i sistemskim pristupom a u skladu sa novim društvenim, ekonomskim i tehnološkim prilikama. Takav razvojni put bi učinio regionalne energetske sisteme efikasnim i održivim i predstavlja energetsku tranziciju. Disertacija kombinuje različite tehnike i pristupe za analizu mnogih aspekata razvoja regionalnih energetskih sistema od kojih su najvažniji povećanje energetske efikasnosti u sistemima proizvodnje energije, diversifikaciju izvora energije (kombinovanje obnovljivih i neobnovljivih izvora energije) i poboljšanja u energetskoj infrastrukturi (nova i savremena tehnološka rešenja).</p> / <p>At the regional level, there are evident needs for a high energy performance, change the structure of energy sources and modernization of the energy infrastructure, which requires a new and innovative development path, followed by fundamental changes and systemic approach in accordance with the new social, economic and technological conditions. Such a development path would make regional energy systems efficient and sustainable and represents the energy transition.<br />The thesis combines a variety of techniques and approaches for the analysis of many aspects of the development of regional energy systems, but especially increasing of energy efficiency in energy production systems, diversification of energy sources (a combination of renewable and non-renewable energy sources) and improvements in energy infrastructure (new and modern technological solutions).</p>

The work in this thesis mainly focuses on the assessment of density functional methods for computing structures and energies of organic and bioorganic molecules. Previous studies found dramatic conformational and stability changes from B3LYP to MP2 geometry optimization for some Tyr-Gly conformers. Possible reasons could be large intramolecular basis set superposition errors (BSSEs) in the MP2 calculations and the lack of dispersion in the B3LYP calculations. The fragmentation method and three kinds of rotation methods were used to investigate intramolecular BSSE. It is concluded that the rotation method cannot be used to correct intramolecular BSSE along a rotation profile. Another methodology is to employ modern density functionals. We focused on M06-L with the Tyr-Gly conformer ‘book6’. Potential energy profiles were determined by computing the energy for geometries optimized at various fixed values of a distance that controls the degree of foldedness of the structure. M06-L manifested itself as a very promising method to investigate the potential energy surface of small peptides containing aromatic residues. To predict Tyr-Gly structures, 108 potential conformers were created with a Fortran program. The geometry optimizations were done using M06-L/6-31G(d) and M05-2X/6-31+G(d). Two schemes were employed and the most stable conformers were compared to the 20 stable conformers found by B3LYP. Both schemes found 10 conformers similar to one of the B3LYP stable conformers, as well as several newly found conformers. The study of a missing B3LYP stable conformer showed that the possible reason of missing conformers may be the lack in dispersion in B3LYP theory. To study the hydration effect, we studied the conformations of neutral and zwitterionic 3-fluoro-γ-aminobutyric acid (3F-GABA) in solution using different solvation models, mainly the explicit water molecule models. Zwitterionic forms of 3F-GABA are preferred in solution. M06-2X performs better in calculating transition energy profiles than MP2.

This thesis studies technological progress in the energy sector and the transition path from fossil fuels to renewable energy, with a particular emphasis on the conse- quences to the whole economy. Currently, there is an active discussion regarding sub- sidizing renewable energy sources, which are often portrayed as the sole future source of energy and the driver of signi cant employment and economic growth. However, innovation in the fossil fuel sector and its continuing development can also be a game changer and should not be ignored. In the rst chapter, we use a dynamic general equilibrium model with endogenous technological progress in energy production to study the optimal transition from fossil fuels to renewable energy in a neoclassical growth economy. We emphasize the importance of modeling technology innovation in the fossil fuel sector, as well as in the renewable energy industry. Advancements in the development of shale oil and gas increase the supply of fossil fuel. This implies that the \parity cost target" for renewables is a moving one. We believe that this important observation is often neglected in policy discussions. Our quantitative analysis nds that these advancements allow fossil fuels to remain competitive for a longer period of time. While technological breakthroughs in the fossil fuel sector have postponed the full transition to renewable energy, they have also created many jobs and stimulated local economies. In the third chapter, we use an econometric analysis to compare job creation in the shale gas and oil sectors with that in the wind power sector in Texas. The results show that shale development and well drilling activities have brought strong employment and wage growth to Texas, while the impact of wind industry development on employment and wages statewide has been either not statistically signi cant or quite small. The rst and third chapters question the current enthusiasm in policy circles for only focusing on alternative energy. Chapter 2 provides some theoretical support for subsidizing renewable energy development. Here we develop a decentralized ver- sion of the model in Chapter 1 and allow for technological externalities. We analyze the e ciency of the competitive equilibrium solution and discuss in particular dif- ferent scenarios whereby externalities can result in an ine cient outcome. We show that the decentralized economy with externalities leads to under-investment in R&D, lower investment and consumption, and delayed transition to the renewable economy. This may provide an opportunity for government action to improve private sector outcomes.

Today, the current energy situation is particularly difficult for major French energy players. Indeed, they have to face high energy prices - that go up and down -, have to look at renewable energies – by integrating them into their energy mix or into their distribution model - and digitize to manage their customer relations - customers’ behavior has changed and utilities have to adapt to this new behavior. They must respond to these problems while being confronted with the arrival of new entrants to the energy market: multiplication of energy players but also appearance of players in telecommunications, data. To cope with this energy revolution, the great French utilities have no choice but to transform themselves. They must evolve technologically, digitally and also organically, structurally and culturally. The strategy of major historical energy players is therefore completely redesigned in order to give them the possibility of remaining competitive in their market and not losing their place in this revolution. They have to adapt to these new challenges and to transform themselves. Major French energy players, as ENGIE, EDF and RTE, have already started to imagine and implement new strategies to face the current energy challenges.  Operational strategy consulting firms such as Weave are there to assist them in their transformation. The consultants of Weave carry out indeed numerous missions to answer the problems of these companies. Weave is here to help these companies to evolve and transform by giving them accompaniment throughout a good overview of the current energy market and current challenges of the society. Weave helps the major French energy actors to deploy new strategies, from the design of the strategy to its implementation. Indeed, Weave has developed a recognized expertise to accompany its clients in the energy transition and respond to the challenges of development and transformation of their value chain. On the basis of innovative offers, Weave intervenes with general management and dedicated businesses. / Den nuvarande situationen på energimarkanden är en utmaning för många stora franska energiaktörer. Huvudutmaningarna består idag av höga elpriser som går upp och ned på en volatil marknad, en övergång till förnyelsebara energikällor samt en nödvändig och omfattande digitalisering där särkslit kundrelationerna förändras och utvecklas. Nya aktörer från andra branscher etablerar sig på energimarknaden med nya typer av tjänster och detta innebär att befintliga aktörer måste utveckla nya affärsmodeller. Nya preferenser och beteenden hos kunderna ställer även det nya krav. För att klara denna energirevolution, har franska etablerade energibolag inget annat val än att transformera sig. De måste utvecklas teknologiskt, digitalt men också organisatorisk, strukturellt och kulturellt. Stora historiska energiaktörer behöver därför nya strategier för att förbli konkurrenskraftiga på sina marknader och inte förlora marknadsandelar. Stora franska energiaktörer som ENGIE, EUF och RTE har redan påbörjat detta arbete och nya strategier utvecklas för att möta de aktuella utmaningarna på energiområdet. Strategikonsultföretag som Weave finns där för att hjälpa energibranschens aktörer i denna omvandling. Weave har redan genomfört många uppdrag inom detta område och kan med sin breda kompentens och erfarenhet hjälpa dessa företag att utvecklas och förändras via en god översikt av nuvarande energimarknad och aktuella utmaningar i samhället i allmänhet. Weave kan bistå de stora franska energiaktörerna i framtagande av nya strategier inklusive genomförande. Genom långsiktigt arbete har Weave utvecklat sin expertis och är därför väl lämpade att leda sina kunder i energiomställningen och svara på de utmaningar som en utveckling och omvandling av kundernas värdekedjor innebär.

Today, the current energy situation is particularly difficult for major French energy players. Indeed, they have to face high energy prices - that go up and down -, have to look at renewable energies – by integrating them into their energy mix or into their distribution model - and digitize to manage their customer relations - customers’ behavior has changed and utilities have to adapt to this new behavior. They must respond to these problems while being confronted with the arrival of new entrants to the energy market: multiplication of energy players but also appearance of players in telecommunications, data…. To cope with this energy revolution, the great French utilities have no choice but to transform themselves. They must evolve technologically, digitally and also organically, structurally and culturally. The strategy of major historical energy players is therefore completely redesigned in order to give them the possibility of remaining competitive in their market and not losing their place in this revolution. They have to adapt to these new challenges and to transform themselves. Major French energy players, as ENGIE, EDF and RTE, have already started to imagine and implement new strategies to face the current energy challenges. Operational strategy consulting firms such as Weave are there to assist them in their transformation. The consultants of Weave carry out indeed numerous missions to answer the problems of these companies. Weave is here to help these companies to evolve and transform by giving them accompaniment throughout a good overview of the current energy market and current challenges of the society. Weave helps the major French energy actors to deploy new strategies, from the design of the strategy to its implementation. Indeed, Weave has developed a recognized expertise to accompany its clients in the energy transition and respond to the challenges of development and transformation of their value chain. On the basis of innovative offers, Weave intervenes with general management and dedicated businesses. / Den nuvarande situationen på energimarkanden är en utmaning för många stora franska energiaktörer. Huvudutmaningarna består idag av höga elpriser som går upp och ned på en volatil marknad, en övergång till förnyelsebara energikällor samt en nödvändig och omfattande digitalisering där särkslit kundrelationerna förändras och utvecklas. Nya aktörer från andra branscher etablerar sig på energimarknaden med nya typer av tjänster och detta innebär att befintliga aktörer måste utveckla nya affärsmodeller. Nya preferenser och beteenden hos kunderna ställer även det nya krav. För att klara denna energirevolution, har franska etablerade energibolag inget annat val än att transformera sig. De måste utvecklas teknologiskt, digitalt men också organisatorisk, strukturellt och kulturellt. Stora historiska energiaktörer behöver därför nya strategier för att förbli konkurrenskraftiga på sina marknader och inte förlora marknadsandelar. Stora franska energiaktörer som ENGIE, EUF och RTE har redan påbörjat detta arbete och nya strategier utvecklas för att möta de aktuella utmaningarna på energiområdet. Strategikonsultföretag som Weave finns där för att hjälpa energibranschens aktörer i denna omvandling. Weave har redan genomfört många uppdrag inom detta område och kan med sin breda kompentens och erfarenhet hjälpa dessa företag att utvecklas och förändras via en god översikt av nuvarande energimarknad och aktuella utmaningar i samhället i allmänhet. Weave kan bistå de stora franska energiaktörerna i framtagande av nya strategier inklusive genomförande. Genom långsiktigt arbete har Weave utvecklat sin expertis och är därför väl lämpade att leda sina kunder i energiomställningen och svara på de utmaningar som en utveckling och omvandling av kundernas värdekedjor innebär.

Abstract The studies of the deformed nucleus for the Pb isotopes in the A~190 re- gion has been carried out by using the P.S.M. The comparison between the theoretical calculation of the transition energy, kinetic moment of ine- rtia, dynamic moment of inertia, paring gap, rotational energy, quadrupole moment, and B(M1)/B(E2) and the experiment observations are presented. We found that the kinetic moment of inertia is increased as the spin incre- ase for the even-even nuclei. This rise has been interpreted as being due to the combined alignment of the quasiparticles in the high-N intruder or- bit. And the kinetic moment of inertia is constant function of spin in the odd-even nuclei. It is interpreted as been due to the Pauli blocking of odd -quasineutron in the high-N intruder orbit.

We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is based on transitions between Kohn-Sham states. Corrections for electron-electron interactions are based on time dependant density functional theory (TDDFT). Consistent with the FIREBALL approach, we use precalculated integrals and approximations to make the program faster.

Zur Erreichung der Klimaschutzziele und Dekarbonisierung der Energieerzeugung und Industrie wird in Deutschland und Europa der Ausbau erneuerbaren Energien (v.a. Solar- und Windenergie, Geothermie) vorangetrieben. Die daraus resultierende fluktuierende Stromerzeugung, meist nicht mit dem Strombedarf überlappend, kann in Zukunft nicht mehr durch fossile Energieträger ausgeglichen werden, sondern muss gespeichert werden. Wasserstoff als chemischer Energieträger bietet dazu eine gute Option im Gigawatt- bis Terawattstundenbereich. Als großskalige Speicheroption für Wasserstoff bieten sich Salzkavernen an, die schon jahrzehntelang erprobt und Stand der Technik sind. Die bestehenden Kavernen in Deutschland reichen dabei nicht für die prognostizierten Speicherbedarfe aus, Deutschland verfügt aber über ein großes geologisches Potential, neue Kavernen im Untergrund anzulegen. / To achieve the climate change objectives and decarbonisation of power generation and industry, Germany and Europe are expanding their renewable energies (esp., solar, wind and geothermal energy) vastly. The resulting fluctuation power generation, usually not equalling the current demands, cannot be balanced by fossil fuels in the future and has to be stored instead. Hydrogen as a chemical energy carrier is a good option for the gigawatt- to terawatt-hour range. Salt caverns offer a large-scale storage option for hydrogen that have been used for decades and are state of the art. The existing caverns in Germany are not sufficient for the forecasted storage needs. However, Germany has a large potential for the underground construction of new caverns.

Der Hochwasserschutz stellt für die gegenwärtige Gesellschaft eine Thematik von zunehmender Aktualität dar, besonders unter Berücksichtigung der Verschärfung der extremen meteorologischen Ereignisse infolge des Klimawandels einerseits und der Vergrößerung des Schadenpotenzials in den Auengebieten andererseits. Zu den möglichen Schutzmaßnahmen im Flussmittellauf zählt die in ökologischer Hinsicht sehr effektive Deichrückverlegung (DRV). Um ihre Wirksamkeit bei der Dämpfung der Hochwasserspitzen zu untersuchen, wird eine Parameterstudie mit einem eindimensionalen hydronumerischen Modell (MIKE11) durchgeführt. Dabei wird besonderes Augenmerk auf die Hüllkurve der sich einstellenden Wassertiefe gerichtet, sowohl oberhalb als auch innerhalb bzw. unterhalb des DRV-Abschnitts. Zunächst wird der Effekt einer Flussaufweitung bei stationärer Strömung theoretisch analysiert. Ausgehend von den Strömungseigenschaften und vom Breitenverhältnis wird eine Bestimmungsgleichung für die effektive Mindestlänge LAeff einer Aufweitung abgeleitet, ab der eine Wasserspiegelabsenkung stromauf hervorgerufen wird. Die darauffolgenden Untersuchungen beschreiben die Auswirkungen einer solchen Maßnahme bei instationärem Abfluss auf zwei ausgewählte synthetische Hochwasserwellen unter jeweils vier verschiedenen Ansätzen zur Erfassung einer Aufweitung. Die Beiträge zur Retention vom Hauptgerinne und von der Querschnittsvergrößerung werden getrennt berücksichtigt. Darüber hinaus werden Überlegungen über das Verhalten von Hochwasserwellen mit gleichem Abflussscheitel aber unterschiedlicher Fülle beim Durchlaufen der Flussaufweitung angestellt. Der Gültigkeitsbereich des stationären Ansatzes für die eindimensionale numerische Simulation einer DRV wird mithilfe eines Kriteriums definiert, das auf einer für die Abminderung des Wassertiefenscheitels im Hauptgerinne semi-empirisch abgeleiteten Formel und auf einer Abschätzung der Retention in der DRV basiert. Die Anwendung des o. g. Kriteriums auf die betrachteten Hochwasserereignisse zeigt, dass eine stationäre Betrachtungsweise lediglich für extrem flache Hochwasserwellen (ab einer Anstiegszeit von einigen Tagen) gerechtfertigt ist. Durch die Ergebnisauswertung von 960 Kombinationen der geometrischen bzw. hydrodynamischen Parameter bei einer DRV im Hochwasserfall konnte der Zusammenhang zwischen den einzelnen Kenngrößen (Länge und Breite der DRV, Rauheit im Hauptgerinne bzw. im Vorland, Hochwasserganglinie) und der Auswirkung der DRV auf Wasserstand und Durchfluss hergestellt werden. Während oberhalb einer DRV mit einer Länge größer LAeff immer mit einer Wasserspiegelabsenkung zu rechnen ist, profitieren die Unterlieger von dieser Schutzmaßnahme nur bei kleineren Hochwasserereignissen oder bei Deichrückverlegungen mit erheblicher Ausdehnung. Dank einer gezielten Auswahl der Ausgangsgeometrie lassen sich die numerischen Ergebnisse auch auf den Elbabschnitt bei Dresden als Anhaltswerte übertragen. / Flood protection is a topic of increasing urgency in today’s society considering two main factors. Firstly, the growth in damage potential on the riparian zones and secondly, the increase in extreme meteorological events due to climate change. Among the possible flood protection measures for a river’s middle reach, dike relocation (DRV) is especially effective from an ecological point of view. To investigate its effectiveness in flood peak attenuation, a parametric study is performed using a one-dimensional hydro-numerical model (MIKE11). Special attention is given to the envelope of the resulting water depths upstream, downstream and within the DRV stretch. Initially, the effects of river enlargement under steady flow conditions are analysed theoretically. Key hydraulic parameters and the width ratio are used in deriving an equation to determine the minimum effective length LAeff of an enlargement that will reduce the upstream water depth. An investigation of an enlargement in unsteady flow conditions is then made, focussing on two specific synthetic flood waves with four different models for the enlargement. The contributions to discharge retention from the main channel and the cross section expansion are successfully separately examinated. Considerations are then made for the behaviour of flood waves passing the river enlargement with the same peak discharge but different volumes. A criterion for the validity range of the steady flow approach of the one-dimensional, numerical simulation of a DRV is then defined. This is based on a semi-empirically derived formula for water level attenuation in the main channel, and an estimate of discharge retention in the DRV. The application of this criterion to the observed flood events shows that the steady flow assumption is only valid for extremely flat flood waves (with time to peak of a few days or more). An analysis of the results from 960 combinations of geometric and hydraulic parameters for the DRV during a flood event is then made. This allowed to derive the relation between individual characteristics (length and width of the DRV, roughness in the main channel and flood plain, flood hydrograph) and the effect of the DRV on water level and discharge. Whilst one can always expect a decrease in the water level upstream of a DRV with length greater than LAeff , the riverside dwellings downstream would only benefit in small scale flood events or with a dike relocation of extensive dimensions. Thanks to the purposefully selected initial geometry, the numerical results can now provide reference values for Dresden’s reach of the river Elbe. / La difesa dalle piene rappresenta per la società odierna una tematica di crescente attualità se si considera in particolare da una parte la crescita del potenziale di danno nelle zone di pertinenza fluviale e dall’altra l’acuirsi di eventi meteorologici estremi dovuto al cambiamento climatico in atto. Tra i possibili interventi di protezione dalle piene nei fiumi di pianura si colloca l’espansione golenale, misura che risulta oltretutto assai efficace dal punto di vista ecologico. Al fine di indagarne anche l’efficacia nei confronti della laminazione del colmo di piena si effettua uno studio parametrico con un programma di modellazione idrodinamica monodimensionale (MIKE11), ponendo particolare attenzione all’inviluppo dei tiranti nel tratto dell’espansione, nonché nei tratti confinanti rispettivamente a monte e a valle della stessa. Dapprima si analizza dal punto di vista teorico l’effetto di un allargamento fluviale in moto stazionario. A partire dalle condizioni idrauliche della corrente e dal rapporto di restringimento si ricava una formula per la lunghezza minima efficace LAeff dell’allargamento, a partire dalla quale si genera un abbassamento del pelo libero nel tratto di monte. Nella successiva analisi di un allargamento in moto vario se ne studia l’effetto su due onde di piena sintetiche e per quattro differenti schematizzazioni dell’allargamento, considerando separatamente i contributi alla laminazione dovuti all’alveo principale e all’allargamento della sezione. Ciò consente tra l’altro di trarre conclusioni sul comportamento di onde di piena aventi la stessa portata al colmo ma differente volume al passare per l’allargamento. Per mezzo di un criterio basato su una formula semiempirica della riduzione del tirante al colmo per l’alveo principale e su una stima della laminazione all’interno dell’espansione golenale, sviluppate nell’ambito di questo lavoro, é possibile definire il campo di validità dell’approccio stazionario alla simulazione monodimensionale di un’espansione golenale. L’applicazione di tale criterio agli eventi di piena presi in considerazione rivela che l’approccio stazionario si giustifica solo per onde di piena estremamente piatte (tempo di crescita a partire da alcuni giorni). Attraverso l’analisi dei risultati di 960 combinazioni dei parametri geometrico-idraulici di un’espansione golenale al passaggio di un’onda di piena si è potuto ricavare il rapporto tra le singole grandezze significative (lunghezza e larghezza dell’espansione golenale, scabrezza dell’alveo e della golena, idrogramma dell’onda di piena) e l’effetto dell’espansione sui tiranti e sulle portate. Se a monte di un’espansione golenale di lunghezza superiore a LAeff si presenta sempre una abbassamento del pelo libero, a valle della stessa si può trarre profitto da un simile intervento solo nel caso di onde di piena modeste o per espansioni golenali di dimensioni notevoli. Una scelta mirata della geometria iniziale consente di estendere i risultati numerici, quali valori indicativi, al tratto del fiume Elba all’altezza di Dresda.

Die Bundesregierung plant im Rahmen der Energiewende den Anteil von erneuerbaren Energien an der Stromerzeugung in Deutschland von heute rund 25% auf 80% bis zum Jahr 2050 auszubauen. Damit stehen auch dem Stromsektor in Sachsen grundlegende Veränderungen bevor. Derzeit leistet im Freistaat Sachsen die Braunkohle den größten Beitrag zur Elektrizitätsbereitstellung. Mit dem zunehmenden Ausbau an erneuerbaren Energien steigt der Anteil dargebotsabhängiger Energieträger. Daraus resultieren technische und wirtschaftliche Herausforderungen für das bestehende Energiesystem, wie z.B. die künftige Bereitstellung von Systemdienstleistungen. Mit diesen und weiteren Fragestellungen zur Transformation des Elektrizitätssystems haben sich Nachwuchswissenschaftler der TU Dresden in den vergangenen zwei Jahren im Rahmen des vom Europäischen Sozialfonds – ESF geförderten Projekts EnerSAX auseinander gesetzt. Neben der Erstellung einer Potenzialanalyse für Sachsen wurden sowohl technische Fragestellungen,wie z.B. die Auswirkungen der Integration erneuerbarer Energien auf die Übertragungs-, Verteilungs-und Niederspannungsnetze, als auch ökonomische Fragestellung, wie z.B. die künftige Ausgestaltung der Regelenergiemärkte, untersucht. Durch die Zusammenarbeit der Nachwuchsforscher aus den Bereichen der Elektrotechnik und Energiewirtschaft konnten so integrierte Lösungsansätze zur Ausgestaltung einer weitgehend auf erneuerbaren Energien beruhenden Energieversorgung mit dem Fokus auf Sachsen im transnationalen Kontext erarbeitet werden. Die wesentlichen Ergebnisse aus dem Projekt werden in diesem Buch vorgestellt.