Stormviðri og þjáning hins réttláta manns. Fingraför og áhrif Jobsbókar í þremur kvikmyndum

Þrjár kvikmyndir með vísunum til Jobsbókar Gamla testamentisins eru viðfangsefni þessarar greinar. Í myndunum þremur, sem eru ólíkrar gerðar, er sögusviðið ólíkt, sem og uppruna­landið, Ungverjaland, Bandaríkin og Danmörk, en allar eiga myndirnar það sameiginlegt að umfjöllunarefnið er þjáning réttláts og trúaðs fólks. Í greininni er kannað hvernig tengsl­unum við Jobsbók er háttað og hvaða trúar­legu stef koma þar einkum við sögu. Niðurstaðan er sú að afstaða aðalpersóna mynd­anna til Guðs, þjáningarinnar og hins illa er mjög ólík. Allar eiga myndirnar það þó sameigin­legt með Jobsbók að stormviðri kemur við sögu á lokastigi sögunnar og reynist skipta miklu fyrir lok og túlkun myndanna. Það er í samræmi við ríkjandi viðhorf í túlkun gamlatesta­mentis­fræðinga á Jobsbók að í svari Guðs til Jobs úr stormviðrinu (Job 38–40) sé að leita lykilsins að túlkun Jobsbókar.The research object of the present article is three movies with connections to the book of Job in the Old Testament. The genre and settings of the films are different and so is their land of origin, i.e. Hungary, USA and Denmark. However, what the films have in common is that they all deal with the suffering of righteous and religious people. The article discusses the ways in which the Book of Job has influenced the films and explores their main religious motifs. It turns out that the main characters of the films have different opinions on the relationship to God, suffering and evil. Furthermore, a fact which all of the movies share with the Book of Job is that a whirlwind plays an important role at the end of their stories. Thereby they echo a dominant view amongst Old Testament scholars in their interpretation of the Book of Job in seeing God’s speech in the whirlwind (Job 38–40) as an interpretive key for understanding the book.Peer Reviewe

Molecular Dynamics Simulations of a Pressure-induced Glass Transition

We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure, undergoing a broadened transition into a structurally arrested, amorphous state. This transition, like the more familiar one induced by cooling, is correlated with a significant increase in icosahedral ordering. In fact, the structure of the final state, as measured by an analysis of the bonding, is essentially the same in the glassy, frozen state whether produced by squeezing or by cooling under pressure. We have computed an effective hard-sphere packing fraction at the transition, defining the transition pressure or temperature by a cutoff in the diffusion constant, analogous to the traditional laboratory definition of the glass transition by an arbitrary, low cutoff in viscosity. The packing fraction at this transition point is not constant, but is consistently higher for runs compressed at higher temperature. We show that this is because the transition point defined by a constant cutoff in the diffusion constant is not the same as the point of structural arrest, at which further changes in pressure induce no further structural changes, but that the two alternate descriptions may be reconciled by using a thermally activated cutoff for the diffusion constant. This enables estimation of the characteristic activation energy for diffusion at the point of structural arrest.Comment: Latex using Revtex macro

Integration of Exploration and Search: A Case Study of the M3 Model

International audienceEffective support for multimedia analytics applications requires exploration and search to be integrated seamlessly into a single interaction model. Media metadata can be seen as defining a multidimensional media space, casting multimedia analytics tasks as exploration, manipulation and augmentation of that space. We present an initial case study of integrating exploration and search within this multidimensional media space. We extend the M3 model, initially proposed as a pure exploration tool, and show that it can be elegantly extended to allow searching within an exploration context and exploring within a search context. We then evaluate the suitability of relational database management systems, as representatives of today’s data management technologies, for implementing the extended M3 model. Based on our results, we finally propose some research directions for scalability of multimedia analytics

Theoretical study of kinks on screw dislocation in silicon

Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic potential functions. The results show that the structure of a single kink is characterized by a narrow core and highly stretched bonds between some of the atoms. The formation energy of a single kink ranges from 0.9 to 1.36 eV, and is of the same order as that for kinks on partial dislocations. However, the kinks migrate almost freely along the line of an undissociated dislocation unlike what is found for partial dislocations. The effect of stress has also been investigated in order to compare with previous silicon deformation experiments which have been carried out at low temperature and high stress. The energy barrier associated with the formation of a stable kink pair becomes as low as 0.65 eV for an applied stress on the order of 1 GPa, indicating that displacements of screw dislocations likely occur via thermally activated formation of kink pairs at room temperature

Long time scale simulation of a grain boundary in copper

doi:10.1088/1367-2630/11/7/073034 Abstract. A general, twisted and tilted, grain boundary in copper has been simulated using the adaptive kinetic Monte Carlo method to study the atomistic structure of the non-crystalline region and the mechanism of annealing events that occur at low temperature. The simulated time interval spanned 67µs at 135 K. Similar final configurations were obtained starting from different initial structures: (i) by bringing the two grains into contact without any intermediate layer, and (ii) by inserting an amorphous region between the grains. The results obtained were analyzed with a radial distribution function and a common neighbor analysis. Annealing events leading to lowering of the energy typically involved concerted displacement of several atoms—even as many as 10 atoms displaced by more than half an Ångström. Increased local icosahedral ordering is observed in the boundary layer, but local HCP coordination was also observed. In the final low-energy configurations, the thickness of the region separating the crystalline grains corresponds to just one atomic layer, in good agreemen

Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO

The effects of hole injection in amorphous-IGZO is analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV). Once formed, they mediate the formation of peroxides and remain localized close to the hole injection source due to the presence of a large diffusion energy barrier (of at least 0.6eV). Their diffusion mechanism can be mediated by the presence of hydrogen. The capture of these holes is correlated with the low off-current observed for a-IGZO transistors, as well as, with the difficulty to obtain a p-type conductivity. The results further support the formation of peroxides as being the root cause of Negative bias illumination stress (NBIS). The strong self-trapping substantially reduces the injection of holes from the contact and limits the creation of peroxides from a direct hole injection. In presence of light, the concentration of holes substantially rises and mediates the creation of peroxides, responsible for NBIS.Comment: 8 pages, 8 figures, to be published in Journal of Applied Physic

Mechanical resistance in unstructured proteins

Single-molecule pulling experiments on unstructured proteins linked to neurodegenerative diseases have measured rupture forces comparable to those for stable folded proteins. To investigate the structural mechanisms of this unexpected force resistance, we perform pulling simulations of the amyloid {\beta}-peptide (A{\beta}) and {\alpha}-synuclein ({\alpha}S), starting from simulated conformational ensembles for the free monomers. For both proteins, the simulations yield a set of rupture events that agree well with the experimental data. By analyzing the conformations right before rupture in each event, we find that the mechanically resistant structures share a common architecture, with similarities to the folds adopted by A{\beta} and {\alpha}S in amyloid fibrils. The disease-linked Arctic mutation of A{\beta} is found to increase the occurrence of highly force-resistant structures. Our study suggests that the high rupture forces observed in A{\beta} and {\alpha}S pulling experiments are caused by structures that might have a key role in amyloid formation.Comment: v3: Added correct journal reference plus minor correction

Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following

Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several advantages over commonly used methods especially in the context of density functional calculations, as collapse to the ground state is avoided and yet, the orbitals are variationally optimized for the excited state. This optimization makes it possible to describe excitations with large charge transfer where calculations based on ground state orbitals are problematic, as in linear response time-dependent density functional theory. A generalized mode following method is presented where an $n^{\text{th}}$-order saddle point is found by inverting the components of the gradient in the direction of the eigenvectors of the $n$ lowest eigenvalues of the electronic Hessian matrix. This approach has the distinct advantage of following a chosen excited state through atomic configurations where the symmetry of the single determinant wave function is broken, as demonstrated in calculations of potential energy curves for nuclear motion in the ethylene and dihydrogen molecules. The method is implemented using a generalized Davidson algorithm and an exponential transformation for updating the orbitals within a generalized gradient approximation of the energy functional. Convergence is found to be more robust than for a direct optimization approach previously shown to outperform standard self-consistent field approaches, as illustrated here for charge transfer excitations in nitrobenzene and N-phenylpyrrole, involving calculations of $4^{\text{th}}$- and $6^{\text{th}}$-order saddle points, respectively. Finally, calculations of a diplatinum and silver complex are presented, illustrating the applicability of the method to excited state energy curves of large molecules.Comment: 57 pages, 12 figures, submitted to the Journal of Chemical Theory and Computatio

A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles

A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested properties, which include bulk elasticity, surface energetics and nanoparticle stability, this potential shows excellent transferability and agreement with DFT, providing state-of-the-art accuracy at low computational cost. We showcase the possibilities for modeling of Pt systems enabled by this potential with two examples: the pressure-temperature phase diagram of Pt calculated using nested sampling and a study of the spontaneous crystallization of a large Pt nanoparticle based on classical dynamics simulations over several nanoseconds