Predicting engineering properties of materials prior to their synthesis enables the integration of their design into the overall engineering process. In this context, the present article discusses the foundation and requirements of software platforms for predicting materials properties through modeling and simulation at the electronic, atomistic, and mesoscopic levels, addressing functionality, verification, validation, robustness, ease of use, interoperability, support, and related criteria. Based on these requirements, an assessment is made of the current state revealing two critical points in the large-scale industrial deployment of atomistic modeling, namely (i) the ability to describe multicomponent systems and to compute their structural and functional properties with sufficient accuracy and (ii) the expertise needed for translating complex engineering problems into viable modeling strategies and deriving results of direct value for the engineering process. Progress with these challenges is undeniable, as illustrated here by examples from structural and functional materials including metal alloys, polymers, battery materials, and fluids. Perspectives on the evolution of modeling software platforms show the need for fundamental research to improve the predictive power of models as well as coordination and support actions to accelerate industrial deployment.

Bernard Shaw’s name was on the list of celebrities whom Bertha von Suttner, the Nobel Peace Prize winner and pacifist, planned to invite to an international peace congress that was to take place in Vienna in 1914. On 21 September 1913, Suttner wrote a letter to Alfred Hermann Fried, another protagonist of the peace movement, outlining her idea for the congress: ‘‘Exceptional people from abroad should be invited, celebrities who are not members of any [peace] society, but who are world-famous: Anatole France, Bernard Shaw—Gerhart Hauptmann and others like them. I would write letters to convince them. They would have to speak in favour of pacifism—nothing literary.’’1 The peace congress did not take place. Instead, World War I broke out, spelling the failure of efforts by activists all over Europe to propagate peace and prevent the impending war. What would Bertha von Suttner have heard from Shaw at this conference? Why did she invite him? He was certainly not a pacifist, despite his assertion on 1 January 1914: ‘‘I want international peace.’’2 He rejected disarmament and criticized pacifists for their naı̈veté and their shortsighted perspective on international politics. Once the war had begun, he argued that it had to be fought as well as possible, with the aim of winning.3 Focusing on Shaw’s political texts and comments written shortly before, during, and after World War I, which were published in German at the time, I will focus in this article on the following questions: What was Shaw’s position in the German and Austrian cultural field with regard to international cultural relations, particularly in light of increas-

A series of copper complexes were tested theoretically for oxygen electro reduction, beginning with bare Cu and Cu+ centers, with and without N-bearing ligands, and ending with one, two, and three H2N–Cu–Imidazole CuI centers. Adsorption energies for reaction intermediates formed during the four one-electron reduction steps to water were calculated, using B3LYP hybrid density functional theory, and then used in a linear free energy relationship to predict the reversible potential for each step. CuI sites not poisoned by O(ads), OH(ads), and H2O were sought, and so initial screening was based on the predicted reversible potentials for O(ads) reduction to OH(ads) and OH(ads) reduction to H2O and the adsorption bond strengths of O2 and H2O. The CuI centers in H2N–Cu–Imidazole and H2N–Cu–Imidazole had the best properties in this screening. The former was used to model four-electron reduction by copper laccases, some of which have very little overpotential. On the basis of calculations on a model for 3-CuI catalytic sites composed of three H2N–Cu–Imidazole in loose association, the following conclusions were reached: (i) the reduction potential for OH bonded to the model is higher than calculated for Pt, which is consistent with the higher observed overpotentials for Pt compared to lacasses; (ii) H2O bonds weakly to the CuI centers and does not poison them; (iii) model-dependent heat losses were calculated for non-electron transfer steps and it is shown how they contribute to the overpotential for the overall four-electron reduction. Finally, it is shown that CH3S–Cu–(Imidazole)2 possesses the electron donor–acceptor properties that allow it to be an intermediate in electron transfer to the catalytic site. This study shows that loosely coordinated CuI centers present opportunities for four-electron oxygen reduction at low overpotential.

Book Review| January 01 2006 Shaw the Erstwhile Novelist (Bernard Shaw's Novels: His Drama of Ideas in Embryo by Rosalie Rahal Haddad) Haddad, Rosalie Rahal. Bernard Shaw's Novels: His Drama of Ideas in Embryo. Trier: WVT Wissenschaftlicher Verlag Trier, 2004. Schriftenreihe Literaturwissenschaft, 63. 165 pp. No index. €21, 50. Hannes Schweiger Hannes Schweiger Search for other works by this author on: This Site Google Shaw (2006) 26: 238–242. https://doi.org/10.2307/40681745 Cite Icon Cite Share Icon Share Twitter Permissions Search Site Citation Hannes Schweiger; Shaw the Erstwhile Novelist (Bernard Shaw's Novels: His Drama of Ideas in Embryo by Rosalie Rahal Haddad). Shaw 1 January 2006; 26 238–242. doi: https://doi.org/10.2307/40681745 Download citation file: Zotero Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All Scholarly Publishing CollectivePenn State University PressShaw Search Advanced Search The text of this article is only available as a PDF. Copyright © 2006 by The Pennsylvania State University. All rights reserved.2006The Pennsylvania State University Article PDF first page preview Close Modal You do not currently have access to this content.

Three days before the opening of The Devil’s Disciple at the Viennese Raimundtheater (25 February 1903), the first production of a play by Shaw in German, the Viennese paper Die Zeit published Shaw’s witty self-advertisement “A Devil of a Fellow. Self-Criticism.” In this article, he presents himself as a progressive and unconventional playwright, whose plays violate traditional drama and do not meet the expectations of an audience wishing to be entertained by sensationalism and melodrama. He concludes the article, which is also a defense of his translator, Siegfried Trebitsch, by making clear that he repudiates conventional melodrama:

Quantum chemical predictions are made of reversible potentials for intermediates formed during the four-electron reduction of O-2 by copper laccase, using three loosely associated partially ligated Cu-I centers as models for the active site. Two mechanisms are studied, the platinum surface mechanism in acid electrolyte, and the proposed laccase mechanism for basic electrolyte. Both are found viable. The Cu-II-OH- reduction to H2O step has the lowest potential, making it responsible for the predicted low overpotential. Compared to laccase, the overpotential is somewhat high but completing the ligand coordination would be expected to lead to smaller predicted overpotentials. (c) 2005 The Electrochemical Society.

The oxygen coverage, structure, and thermodynamic stability of (0001) surfaces of Fe2O3 (hematite) as a function of temperature and oxygen pressure are investigated by ab initio density functional theory with the generalized gradient approximation. Spin-polarized total energy and force calculations are performed using the projector augmented wave method as implemented in the Vienna ab initio simulation package. At high chemical potentials of oxygen (i.e., high pressure or low temperature), the most stable (0001) surface of hematite is completely covered with oxygen atoms. At low chemical potentials, a structure with one surface iron atom per two-dimensional unit cell is found to be the most stable surface termination. Around 800 K at an oxygen partial pressure of 0.2 bar, this reactive surface iron atom can bind and release an oxygen atom, thus switching between formal oxidation states (III) and (V), i.e., between stoichiometric and ferrate-like states. The fully reduced (iron terminated) surface is found to be thermodynamically unstable and dissociates adsorbed oxygen molecules spontaneously.

In den derzeit virulenten Diskussionen zur Migrationsthematik spiegeln sich Herrschafts- und Machtverhältnisse wider, in denen MigrantInnen in mehrfacher, nämlich kultureller, politischer, sozialer und wirtschaftlicher Hinsicht eine Gruppe von Marginalisierten und oftmals Diskriminierten darstellen, die den hegemonialen Diskursen der Mehrheitsgesellschaft unterworfen sind. In meinem Beitrag möchte ich vor dem politischen und sozialen Hintergrund der Migrationsthematik die Literatur von nach Österreich zugewanderten AutorInnen untersuchen und an ihr die theoretischen und begrifflichen Werkzeuge der postcolonial studies, insbesondere Homi K. Bhabhas, erproben. Dabei stehen folgende Fragen, die vorwiegend um das Thema Identitäts(de)konstruktionen in den Texten kreisen, im Mittelpunkt meines Interesses: Welche Konsequenzen hat das Eintreten in eine neue Gesellschaft für das kulturelle Selbstverständnis von MigrantInnen? Wie reagieren MigrantInnen in den Texten auf die oft gegensätzlichen oder einander widersprechenden Anforderungen, denen sie im Spannungsfeld zwischen verschiedenen Kulturen ausgesetzt sind? Wie verändert das Leben in der Fremde ihr Verhältnis zur Herkunftskultur und -gesellschaft? Lassen sich diskursive Strategien des Widerstands gegen den Überlegenheits- und Machtanspruch der Mehrheitsgesellschaft in den Texten finden? Wie verhandeln die Texte Fragen der kulturellen, sozialen und möglicherweise politischen Zugehörigkeit? Lassen sich Prozesse der sprachlichen und kulturellen Hybridisierung ablesen? Welche Perspektiven hinsichtlich der kulturellen Identität von MigrantInnen sind in den Texten erkennbar? Diese Fragen sollen an Texte von Anna Kim, Alma Hadzibeganovic, Dimitré Dinev und Vladimir Vertlib gestellt werden, um der ohnehin nur sehr randständigen Forschung zur Literatur von MigrantInnen aus der Perspektive der postcolonial studies neue Impulse zu geben. Wichtig erscheint mir dabei auch, nicht nur symbolischen Repräsentationen in Form literarischer Texte in Augenschein zu nehmen, sondern auch die Positionierung dieser Literatur am literarischen Markt und deren Präsenz im kulturellen Leben Österreichs zu diskutieren.

An innovative approach coupling DFT calculations and simple thermodynamics is developed for determining surface energies and morphologies of Co(Ni)MoS nanocatalysts used in hydrotreatment. According to sulfo-reductive conditions, three regimes are put forward. For high chemical potentials of sulfur, the promoter localization is found to be stable on both particle edges. Intermediate sulfiding conditions enhance the selective affinity of Co for the S edge only, whereas Ni remains stable on both edges. Finally, the destabilization of the mixed phases is found in highly reductive regimes.

Determination of the morphology and electronic properties of single-layer nanosize MoS2 particles is of considerable interest for a better understanding of the active phase of hydrotreating catalysts. We propose an original approach, based on density functional calculations applied to various types of MoS2 clusters containing up to 200 atoms, to evaluate accurately the surface energies of the Mo-edge and S-edge terminated surfaces. The results are expressed as a function of the chemical potential of sulfur, which is in turn controlled by the temperature and the ratio of partial pressures of H2S and H2. Gibbs–Curie–Wulff equilibrium morphologies reveal that a high chemical potential of sulfur leads to triangular-shaped particles terminated by the Mo-edge surface, giving an interpretation of the observations made recently by scanning tunneling microscopy (STM). Simulations of the STM images for the most stable clusters reveal a qualitatively good agreement with experiments. Moreover, our approach predicts that varying the potential of sulfur modifies the local Mo-edge structure and the shape of the nanoparticles. Finally, the thermodynamic diagram for a MoS2 particle with a realistic size shows that the creation of one sulfur vacancy at the corner and on the edge is possible under HDS working conditions.