Low energy elastic and electronically inelastic electron scattering from biomolecules.

Reactions initiated by collisions with low-energy secondary electrons has been found to be the prominent mechanism toward the radiation damage on living tissues through DNA strand breaks. Now it is widely accepted that during the interaction with these secondary species the selective breaking of chemical bonds is triggered by dissociative electron attachment (DEA), that is, the capture of the incident electron and the formation of temporary negative ion states [1,2,3]. One of the approaches largely used toward a deeper understanding of the radiation damage to DNA is through modeling of DEA with its basic constituents (nucleotide bases, sugar and other subunits). We have tried to simplify this approach and attempt to make it comprehensible at a more fundamental level by looking at even simple molecules. Studies involving organic systems such as carboxylic acids, alcohols and simple ¯ve-membered heterocyclic compounds are taken as starting points for these understanding. In the present study we investigate the role played by elastic scattering and electronic excitation of molecules on electron-driven chemical processes. Special attention is focused on the analysis of the in°uence of polarization and multichannel coupling e®ects on the magnitude of elastic and electronically inelastic cross-sections. Our aim is also to investigate the existence of resonances in the elastic and electronically inelastic channels as well as to characterize them with respect to its type (shape, core-excited or Feshbach), symmetry and position. The relevance of these issues is evaluated within the context of possible applications for the modeling of discharge environments and implications in the understanding of mutagenic rupture of DNA chains. The scattering calculations were carried out with the Schwinger multichannel method (SMC) [4] and its implementation with pseudopotentials (SMCPP) [5] at di®erent levels of approximation for impact energies ranging from 0.5 eV to 30 eV. References [1] B. Boudai®a, P. Cloutier, D. Hunting, M. A. Huels and L. Sanche, Science 287, 1658 (2000). [2] X. Pan, P. Cloutier, D. Hunting and L. Sanche, Phys. Rev. Lett. 90, 208102 (2003). [3] F. Martin, P. D. Burrow, Z. Cai, P. Cloutier, D. Hunting and L. Sanche, Phys. Rev. Lett. 93, 068101 (2004). [4] K. Takatsuka and V. McKoy, Phys. Rev. A 24, 2437 (1981); ibid. Phys. Rev. A 30, 1734 (1984). [5] M. H. F. Bettega, L. G. Ferreira and M. A. P. Lima, Phys. Rev. A 47, 1111 (1993).

Phenothiazine based polymers for energy and data storage application

Die vorliegende Arbeit befasst sich mit der Synthese und Charakterisierung von Polymeren mit redox-funktionalen Phenothiazin-Seitenketten. Phenothiazin und seine Derivate sind kleine Redoxeinheiten, deren reversibles Redoxverhalten mit electrochromen Eigenschaften verbunden ist. Das besondere an Phenothiazine ist die Bildung von stabilen Radikalkationen im oxidierten Zustand. Daher können Phenothiazine als bistabile Moleküle agieren und zwischen zwei stabilen Redoxzuständen wechseln. Dieser Schaltprozess geht gleichzeitig mit einer Farbveränderung an her.rnrnIm Rahmen dieser Arbeit wird die Synthese neuartiger Phenothiazin-Polymere mittels radikalischer Polymerisation beschrieben. Phenothiazin-Derivate wurden kovalent an aliphatischen und aromatischen Polymerketten gebunden. Dies erfolgte über zwei unterschiedlichen synthetischen Routen. Die erste Route beinhaltet den Einsatz von Vinyl-Monomeren mit Phenothiazin Funktionalität zur direkten Polymerisation. Die zweite Route verwendet Amin modifizierte Phenothiazin-Derivate zur Funktionalisierung von Polymeren mit Aktivester-Seitenketten in einer polymeranalogen Reaktion. rnrnPolymere mit redox-funktionalen Phenothiazin-Seitenketten sind aufgrund ihrer Elektron-Donor-Eigenschaften geeignete Kandidaten für die Verwendung als Kathodenmaterialien. Zur Überprüfung ihrer Eignung wurden Phenothiazin-Polymere als Elektrodenmaterialien in Lithium-Batteriezellen eingesetzt. Die verwendeten Polymere wiesen gute Kapazitätswerte von circa 50-90 Ah/kg sowie schnelle Aufladezeiten in der Batteriezelle auf. Besonders die Aufladezeiten sind 5-10 mal höher als konventionelle Lithium-Batterien. Im Hinblick auf Anzahl der Lade- und Entladezyklen, erzielten die Polymere gute Werte in den Langzeit-Stabilitätstests. Insgesamt überstehen die Polymere 500 Ladezyklen mit geringen Veränderungen der Anfangswerte bezüglich Ladezeiten und -kapazitäten. Die Langzeit-Stabilität hängt unmittelbar mit der Radikalstabilität zusammen. Eine Stabilisierung der Radikalkationen gelang durch die Verlängerung der Seitenkette am Stickstoffatom des Phenothiazins und der Polymerhauptkette. Eine derartige Alkyl-Substitution erhöht die Radikalstabilität durch verstärkte Wechselwirkung mit dem aromatischen Ring und verbessert somit die Batterieleistung hinsichtlich der Stabilität gegenüber Lade- und Entladezyklen. rnrnDes Weiteren wurde die praktische Anwendung von bistabilen Phenothiazin-Polymeren als Speichermedium für hohe Datendichten untersucht. Dazu wurden dünne Filme des Polymers auf leitfähigen Substraten elektrochemisch oxidiert. Die elektrochemische Oxidation erfolgte mittels Rasterkraftmikroskopie in Kombination mit leitfähigen Mikroskopspitzen. Mittels dieser Technik gelang es, die Oberfläche des Polymers im nanoskaligen Bereich zu oxidieren und somit die lokale Leitfähigkeit zu verändern. Damit konnten unterschiedlich große Muster lithographisch beschrieben und aufgrund der Veränderung ihrer Leitfähigkeit detektiert werden. Der Schreibprozess führte nur zu einer Veränderung der lokalen Leitfähigkeit ohne die topographische Beschaffenheit des Polymerfilms zu beeinflussen. Außerdem erwiesen sich die Muster als besonders stabil sowohl mechanisch als auch über die Zeit.rnrnZum Schluss wurden neue Synthesestrategien entwickelt um mechanisch stabile als auch redox-funktionale Oberflächen zu produzieren. Mit Hilfe der oberflächen-initiierten Atomtransfer-Radikalpolymerisation wurden gepfropfte Polymerbürsten mit redox-funktionalen Phenothiazin-Seitenketten hergestellt und mittels Röntgenmethoden und Rasterkraftmikroskopie analysiert. Eine der Synthesestrategien geht von gepfropften Aktivesterbürsten aus, die anschließend in einem nachfolgenden Schritt mit redox-funktionalen Gruppen modifiziert werden können. Diese Vorgehensweise ist besonders vielversprechend und erlaubt es unterschiedliche funktionelle Gruppen an den Aktivesterbürsten zu verankern. Damit können durch Verwendung von vernetzenden Gruppen neben den Redoxeigenschaften, die mechanische Stabilität solcher Polymerfilme optimiert werden. rn rn

LoneStar : Design and evaluation of an energy-efficient, disk-based archival storage system

Bandlaufwerke waren bisher die vorherrschende Technologie, um die anfallenden Datenmengen in Archivsystemen zu speichern. Mit Zugriffsmustern, die immer aktiver werden, und Speichermedien wie Festplatten die kostenmäßig aufholen, muss die Architektur vor Speichersystemen zur Archivierung neu überdacht werden. Zuverlässigkeit, Integrität und Haltbarkeit sind die Haupteigenschaften der digitalen Archivierung. Allerdings nimmt auch die Zugriffsgeschwindigkeit einen erhöhten Stellenwert ein, wenn aktive Archive ihre gesamten Inhalte für den direkten Zugriff bereitstellen. Ein band-basiertes System kann die hierfür benötigte Parallelität, Latenz und Durchsatz nicht liefern, was in der Regel durch festplattenbasierte Systeme als Zwischenspeicher kompensiert wird.rnIn dieser Arbeit untersuchen wir die Herausforderungen und Möglichkeiten ein festplattenbasiertes Speichersystem zu entwickeln, das auf eine hohe Zuverlässigkeit und Energieeffizienz zielt und das sich sowohl für aktive als auch für kalte Archivumgebungen eignet. Zuerst analysieren wir die Speichersysteme und Zugriffsmuster eines großen digitalen Archivs und präsentieren damit ein mögliches Einsatzgebiet für unsere Architektur. Daraufhin stellen wir Mechanismen vor um die Zuverlässigkeit einer einzelnen Festplatte zu verbessern und präsentieren sowie evaluieren einen neuen, energieeffizienten, zwei- dimensionalen RAID Ansatz der für „Schreibe ein Mal, lese mehrfach“ Zugriffe optimiert ist. Letztlich stellen wir Protokollierungs- und Zwischenspeichermechanismen vor, die die zugrundeliegenden Ziele unterstützen und evaluieren das RAID System in einer Dateisystemumgebung.

Elastic computing on Cloud resources for the CMS experiment

Nowadays, data handling and data analysis in High Energy Physics requires a vast amount of computational power and storage. In particular, the world-wide LHC Com- puting Grid (LCG), an infrastructure and pool of services developed and deployed by a ample community of physicists and computer scientists, has demonstrated to be a game changer in the efficiency of data analyses during Run-I at the LHC, playing a crucial role in the Higgs boson discovery. Recently, the Cloud computing paradigm is emerging and reaching a considerable adoption level by many different scientific organizations and not only. Cloud allows to access and utilize not-owned large computing resources shared among many scientific communities. Considering the challenging requirements of LHC physics in Run-II and beyond, the LHC computing community is interested in exploring Clouds and see whether they can provide a complementary approach - or even a valid alternative - to the existing technological solutions based on Grid. In the LHC community, several experiments have been adopting Cloud approaches, and in particular the experience of the CMS experiment is of relevance to this thesis. The LHC Run-II has just started, and Cloud-based solutions are already in production for CMS. However, other approaches of Cloud usage are being thought of and are at the prototype level, as the work done in this thesis. This effort is of paramount importance to be able to equip CMS with the capability to elastically and flexibly access and utilize the computing resources needed to face the challenges of Run-III and Run-IV. The main purpose of this thesis is to present forefront Cloud approaches that allow the CMS experiment to extend to on-demand resources dynamically allocated as needed. Moreover, a direct access to Cloud resources is presented as suitable use case to face up with the CMS experiment needs. Chapter 1 presents an overview of High Energy Physics at the LHC and of the CMS experience in Run-I, as well as preparation for Run-II. Chapter 2 describes the current CMS Computing Model, and Chapter 3 provides Cloud approaches pursued and used within the CMS Collaboration. Chapter 4 and Chapter 5 discuss the original and forefront work done in this thesis to develop and test working prototypes of elastic extensions of CMS computing resources on Clouds, and HEP Computing “as a Service”. The impact of such work on a benchmark CMS physics use-cases is also demonstrated.

Meta-model for calculating the mean energy demand of automated storage and retrieval systems

Energy efficiency has become an important research topic in intralogistics. Especially in this field the focus is placed on automated storage and retrieval systems (AS/RS) utilizing stacker cranes as these systems are widespread and consume a significant portion of the total energy demand of intralogistical systems. Numerical simulation models were developed to calculate the energy demand rather precisely for discrete single and dual command cycles. Unfortunately these simulation models are not suitable to perform fast calculations to determine a mean energy demand value of a complete storage aisle. For this purpose analytical approaches would be more convenient but until now analytical approaches only deliver results for certain configurations. In particular, for commonly used stacker cranes equipped with an intermediate circuit connection within their drive configuration there is no analytical approach available to calculate the mean energy demand. This article should address this research gap and present a calculation approach which enables planners to quickly calculate the energy demand of these systems.

Energy-Entropy-Momentum integration of discrete thermo-visco-elastic dynamics.

A novel time integration scheme is presented for the numerical solution of the dynamics of discrete systems consisting of point masses and thermo-visco-elastic springs. Even considering fully coupled constitutive laws for the elements, the obtained solutions strictly preserve the two laws of thermo dynamics and the symmetries of the continuum evolution equations. Moreover, the unconditional control over the energy and the entropy growth have the effect of stabilizing the numerical solution, allowing the use of larger time steps than those suitable for comparable implicit algorithms. Proofs for these claims are provided in the article as well as numerical examples that illustrate the performance of the method.

Comparisson of hydrogen applications for storage and energy vector

For the decades to come can be foreseen that electricity and water will keep be playing a key role in the countries development, both can be considered the most important energy vectors and its control can be crucial for governments, companies and leaders in general. Energy is essential for all human activities and its availability is critical to economic and social development. In particular, electricity, a form of energy, is required to produce goods, to provide medical assistance and basic civic services in education, to assure availability of clean water, to create conducive environment for prosperity and improvement, and to keep an acceptable quality of life. The way in which electricity is generated from different resources varies through the different countries. Nuclear energy controlled within reactors to steam production, gas, fuel-oil and coal fired in power stations, water, solar and wind energy among others are employed, sometimes not very efficiently, to produce electricity. The so call energy mix of an individual country is formed up by the contribution of each resource or form of energy to the electricity generation market of the so country. During the last decade the establishment of proper energy mixes for countries has gained much importance, and energy drivers should enforce long term plans and policies. Hints, reports and guides giving tracks on energy resources contribution are been developed by noticeable organisations like the IEA (International Energy Agency) or the IAEA (International Atomic Energy Agency) and the WEC (World Energy Council). This paper evaluates energy issues the market and countries are facing today regarding energy mix scheduling and panorama. This paper revises and seeks to improve methodology available that are applicable on energy mix plan definition. Key Factors are identified, established and assessed through this paper for the common implementation, the themes driving the future energy mix methodology proposal. Those have a clear influence and are closely related to future environmental policies. Key Factors take into consideration sustainability, energy security, social and economic growth, climate change, air quality and social stability. The strength of the Key Factors application on energy system planning to different countries is contingent on country resources, location, electricity demand and electricity generation industry, technology available, economic situation and prospects, energy policy and regulation

Modeling the Real-Time Use of Reserves in the Joint Energy and Reserve Hourly Scheduling of a Pumped Storage Plant

This paper studies the impact that different approaches of modeling the real-time use of the secondary regulation reserves have in the joint energy and reserve hourly scheduling of a price-taker pumped-storage hydropower plant. The unexpected imbalance costs due to the error between the forecasted real-time use of the reserves and the actual value are also studied and evaluated for the different approaches. The proposed methodology is applied to a daily-cycle and closed-loop pumped-storage hydropower plant. Preliminary results show that the deviations in the water volume at the end of the day are important when the percentage of the real-time use of reserves is unknown in advance, and also that the total income in all approaches after correcting these deviations is significantly lower than the maximum theoretical income.

Nuclear waste : storage issues at DOE's waste isolation pilot plant in New Mexico : report to the Chairman, Environment, Energy, and Natural Resources Subcommittee, Committee on Government Operations, House of Representatives /

"GAO/RCED-90-1."

Annual collection and storage of solar energy for the heating of buildings : report no. 3.

DOE Division of Solar Energy Contract No. E-(40-1)-5136.

Optimizing storage and memory systems for energy and performance

Electrical energy is an essential resource for the modern world. Unfortunately, its price has almost doubled in the last decade. Furthermore, energy production is also currently one of the primary sources of pollution. These concerns are becoming more important in data-centers. As more computational power is required to serve hundreds of millions of users, bigger data-centers are becoming necessary. This results in higher electrical energy consumption. Of all the energy used in data-centers, including power distribution units, lights, and cooling, computer hardware consumes as much as 80%. Consequently, there is opportunity to make data-centers more energy efficient by designing systems with lower energy footprint. Consuming less energy is critical not only in data-centers. It is also important in mobile devices where battery-based energy is a scarce resource. Reducing the energy consumption of these devices will allow them to last longer and re-charge less frequently. Saving energy in computer systems is a challenging problem. Improving a system's energy efficiency usually comes at the cost of compromises in other areas such as performance or reliability. In the case of secondary storage, for example, spinning-down the disks to save energy can incur high latencies if they are accessed while in this state. The challenge is to be able to increase the energy efficiency while keeping the system as reliable and responsive as before. This thesis tackles the problem of improving energy efficiency in existing systems while reducing the impact on performance. First, we propose a new technique to achieve fine grained energy proportionality in multi-disk systems; Second, we design and implement an energy-efficient cache system using flash memory that increases disk idleness to save energy; Finally, we identify and explore solutions for the page fetch-before-update problem in caching systems that can: (a) control better I/O traffic to secondary storage and (b) provide critical performance improvement for energy efficient systems.