TOWARDS A FINANCIALLY OPTIMAL DESIGN OF IT SERVICES

The current financial crisis forces companies to allocate IT budgets more effectively and thus increases the demand for suitable methods to evaluate the financial impact of IT investments. This especially applies to service-orientation, a design paradigm which facilitates the standardisation and flexibilisation of business processes and IT applications, topics that currently are very much in vogue in science and practice. This paper focuses on the realisation of a new functionality by IT services and presents a methodology to determine their financially optimal functional scope on the continuum between realising just one IT service providing the whole functionality and realising many IT services each providing only a small share of functionality. This approach allows for a multi-period financial valuation of an uncertain demand for the new functionality, as well as of an uncertain company-wide reuse of the corresponding IT services. Finally, the methodology is evaluated by an example from a financial services provider

Exploring the Structure–Activity Relationship on Platinum Nanoparticles

The design of active and stable Pt-based nanoscale electrocatalysts for the oxygen reduction reaction (ORR) plays the central role in ameliorating the efficiency of proton exchange membrane fuel-cells towards future energy applications. On that front, theoretical studies have contributed significantly to this research area by gaining deeper insights and understanding of the ongoing processes. In this work, we present an approach capable of characterizing differently-shaped platinum nanoparticles undergoing thermally- and adsorbate-induced restructuring of the surface. Further, by performing ReaxFF-Grand Canonical Molecular Dynamics simulations we explored the water formation on these roughened (“realistic”) nanoparticles in a H$_{2}$/O$_{2}$ environment. Taking into consideration the coverage of oxygen-containing intermediates and occurring surface roughening the nanoparticles’ activities were explored. Hereby, we succeeded in locally resolving the water formation on the nanoparticles’ surfaces, allowing an allocation of the active sites for H$_{2}$O production. We observed that exposed, low-coordinated sites as well as pit-shaped sites originating from roughening of vertices and edges are most active towards H$_{2}$O formation

Economic Evaluation and Optimization of the Degree of Automation in Insurance Processes

In the context of value and customer orientation there are various requirements concerning the process – especially in insurance companies: processes are meant to be standardized, automated, and flexible. It is in question whether a fast and cheap automated processing is preferred to manual handling. For which claims and which process steps is it of economic value to have the flexibility and the competence and ability to solve problems of human operators at your disposal? Various combinations, representing different degrees of automation, are possible. The different degrees of automation for the processing of an insurance claims are compared and resulting cash flows are determined. It is essential to include all consequences that can be attributed to a single process and to consider customer reactions and restrictions to the capacity of processing. Instead of using heuristic rules to decide on automation in practice, here the decision is flexible and depends on the given situation. Viewing an aggregated number of insurance claims it is possible to deduce information about the performance of the process. The model is exemplarily illustrated with help of a part of the process for handling own damage glass claims

Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces**

The interface between an electrode and an electrolyte is where electrochemical processes take place for countless technologically important applications. Despite its high relevance and intense efforts to elucidate it, a description of the interfacial structure and, in particular, the dynamics of the electric double layer at the atomic level is still lacking. Here we present reactive force-field molecular dynamics simulations of electrified Pt(111)/water interfaces, shedding light on the orientation of water molecules in the vicinity of the Pt(111) surface, taking into account the influence of potential, adsorbates, and ions simultaneously. We obtain a shift in the preferred orientation of water in the surface oxidation potential region, which breaks with the previously proclaimed strict correlation to the free charge density. Moreover, the characterization is complemented by course of the entropy and the intermolecular ordering in the interfacial region complements the characterization. Our work contributes to the ongoing process of understanding electric double layers and, in particular, the structure of the electrified Pt(111)/water interface, and aims to provide insights into the electrochemical processes occurring there

In vitro study on endotoxin release of gram-negative bacteria after contact with silver releasing compared to DACC coated wound dressings

AbstractThe treatment of critically colonised or locally infected wounds with local antimicrobial agents is a standard of care. The destruction of especially gram-negative bacteria potentially increases the endotoxin level in the wound. This in vitro study aims to answer the question of whether and to what extent endotoxin release caused by the destruction of gram-negative bacteria is influenced by different wound dressing. Silver ion releasing dressings were compared to wound dressings with hydrophobic effect coated with dialkyl carbamoyl chloride (DACC). In addition, the bactericidal efficacy was measured. The log10 reduction factors (RF) against Pseudomonas aeruginosa were between 0 and 0.9 for the hydrophobic dressings and 8.7 for the silver releasing dressing. The bacterial endotoxin content of the agar located under the dressing after contamination with P. aeruginosa was >300 <3000IU/ml in the case of a cotton gauze (control), >3000 <30,000IU/ml for DACC coated distance grid, >30 <300IU/ml in for the DACC coated foam dressing and >0.3 <3IU/ml in the case of the silver ion releasing dressing. The content of bacterial endotoxins which could be extracted from the wound dressing after contact with P. aeruginosa was >30,000 <300,000IU/ml for the control dressing, >30,000 <300,000IU/ml in the case of Cutimed Sorbact, >3000 <30,000IU/ml for the DACC coated foam dressing and >3 <30IU/ml for the silver-releasing dressing. According to these findings, the silver ion releasing dressing has a higher antibacterial effect than wound dressings coated with DACC and it also releases a significantly lower amount of bacterial endotoxins

Identifizierung und Charakterisierung eines neuen RanGTP-bindenden Proteins in der Hefe Saccharomyces cerevisiae

Der kleinen GTPase Ran kommt in interphasischen Zellen eine zentrale Rolle beim Transport von Molekülen durch die Kernmembran zu.In höheren eukary- ontischen Zellen zerfällt während der Prometaphase der Mitose die Kern- membran.Es konnte neuerdings gezeigt werden,daß Ran auch in mitotischen Zellen eine wichtige regulatorische Funktion,nämlich bei der Ausbildung von Spindeln sowie in der Telophase bei der Neubildung der Kernmembran,über- nimmt.Ob Ran auch in einfachen Eukaryonten weiter direkte Funktionen ausübt, ist bislang unklar. Um neue Bindungspartner von Ran in der Bäckerhefe Saccharomyces cerevisiae zu identifizieren,wurde eine Zwei-Hybrid-Durchmusterung des Hefegenoms unter Verwendung des Hefehomologen von Ran,Gsp1p,als Beute durchgeführt. Dabei konnte ein bislang uncharakterisiertes Protein (Yrb30p),kodiert durch den ORF YGL164C,als neues mit Ran interagierendes Protein identifiziert werden. Dieses nichtessentielle Protein interagiert spezifisch mit der GTP-gebundenen Form von Ran,weist jedoch keinerlei Sequenzähnlichkeiten mit anderen RanGTP-bindenden Proteinen auf.Es konkurriert mit dem Ran-bindenden Protein Hefe-RanBP1 (Yrb1p)um die Bindung an RanGTP und besitzt wie Yrb1p die Fähigkeit mit RanGTP und einigen Karyopherinen trimere Komplexe zu bilden.Im Gegensatz zu Yrb1p,welches als Koaktivator der RanGAP1(Rna1)- vermittelten GTP-Hydrolyse von Ran fungiert,inhibiert Yrb30p die Hydrolyse und ist in dieser Hinsicht den Karyopherinen ähnlich.Obwohl das Protein unter Normalbedingungen im Zytoplasma lokalisiert,konnte eine funktionelle nukleäre Export-Sequenz (NES)im C-Terminus von Yrb30p nachgewiesen werden.Die Lokalisation verschiedener Mutanten weist darauf hin,daß Yrb30p zwischen Kern und Zytoplasma hin-und herpendelt und neben einem Xpo1-abhängigen Export noch ein alternativer Exportweg existiert. Weder die Überproduktion des Proteins noch die Deletion des YRB30 ORFs führt alleine bzw.in Kombination mit verschiedenen Mutanten des RanGTPase-Zyklus zu einem erkennbaren Wachstumsdefekt.Diese Resultate sowie die Tatsache, daß Homologe nur in anderen Pilzen identifiziert werden konnten,deuten darauf hin,daß Yrb30p ein Modulator des RanGTPase-Zyklus ist,der möglicherweise auf das Pilzreich beschränkt ist

In-Silico Characterization of Nanoparticle Catalysts

Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites. NP catalysts are, in principle, also highly tunable: even small changes to the NP size or surface facet composition, doping with heteroatoms, or changes of the supporting material can significantly alter their physicochemical properties. Because synthesis of size- and shape-controlled NP catalysts is challenging, the ability to computationally predict the most favorable NP structures for a catalytic reaction of interest is an in-demand skill that can help accelerate and streamline the material optimization process. Fundamentally, simulations of NP model systems present unique challenges to computational scientists. Not only must considerable methodological hurdles be overcome in performing calculations with hundreds to thousands of atoms while retaining appropriate accuracy to be able to probe the desired properties. Also, the data generated by simulations of NPs are typically more complex than data from simulations of, for example, single crystal surface models, and therefore often requires different data analysis strategies. To this end, the present work aims to review analytical methods and data analysis strategies that have proven useful in extracting thermodynamic trends from NP simulations.Comment: To be submitted to PCCP as a tutorial revie

Cutting Optimal Sections from Production Foils

Rechargeable Lithium-Ion battery cell production is one of the most important processes in the field of electro mobility. The batteries’ electrodes are produced in the form of long coated foils which are then cut into pieces of a predefined length called electrode sheets. The production process of the coated foils consists of several sequential process steps and quality parameters are measured frequently along the foil after each sub-process.We aim at determining the maximum number of electrode sheets that can be built from a produced foil of a certain length, with respect to given quality requirements. In a second step, we introduce an algorithm originated from the 0-1 multi-objective knapsack problem that is able to efficiently determine the optimal positions of the sheets based on all observed quality parameters

In silico characterization of nanoparticles

Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites. NP catalysts are, in principle, also highly tunable: even small changes to the NP size or surface facet composition, doping with heteroatoms, or changes of the supporting material can significantly alter their physicochemical properties. Because synthesis of size- and shape-controlled NP catalysts is challenging, the ability to computationally predict the most favorable NP structures for a catalytic reaction of interest is an in-demand skill that can help accelerate and streamline the material optimization process. Fundamentally, simulations of NP model systems present unique challenges to computational scientists. Not only must considerable methodological hurdles be overcome in performing calculations with hundreds to thousands of atoms while retaining appropriate accuracy to be able to probe the desired properties. Also, the data generated by simulations of NPs are typically more complex than data from simulations of, for example, single crystal surface models, and therefore often require different data analysis strategies. To this end, the present work aims to review analytical methods and data analysis strategies that have proven useful in extracting thermodynamic trends from NP simulations

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

Improved understanding of the fundamental processes leading to degradation of platinum nanoparticle electrocatalysts is essential to the continued advancement of their catalytic activity and stability. To this end, the oxidation of platinum nanoparticles is simulated using a ReaxFF reactive force field within a grand‐canonical Monte Carlo scheme. 2–4 nm cuboctahedral particles serve as model systems, for which electrochemical potential‐dependent phase diagrams are constructed from the thermodynamically most stable oxide structures, including solvation and thermochemical contributions. Calculations in this study suggest that surface oxide structures should become thermodynamically stable at voltages around 0.80–0.85 V versus standard hydrogen electrode, which corresponds to typical fuel cell operating conditions. The potential presence of a surface oxide during catalysis is usually not accounted for in theoretical studies of Pt electrocatalysts. Beyond 1.1 V, fragmentation of the catalyst particles into [Pt$_{6}$O$_{8}$]$^{4-}$ clusters is observed. Density functional theory calculations confirm that [Pt$_{6}$O$_{8}$]$^{4-}$ is indeed stable and hydrophilic. These results suggest that the formation of [Pt$_{6}$O$_{8}$]$^{4-}$ may play an important role in platinum catalyst degradation as well as the electromotoric transport of Pt$^{2+/4+Zahl}$ ions in fuel cells