Grid computing and molecular simulations: the vision of the eMinerals Project

This paper discusses a number of aspects of using grid computing methods in support of molecular simulations, with examples drawn from the eMinerals project. A number of components for a useful grid infrastructure are discussed, including the integration of compute and data grids, automatic metadata capture from simulation studies, interoperability of data between simulation codes, management of data and data accessibility, management of jobs and workflow, and tools to support collaboration. Use of a grid infrastructure also brings certain challenges, which are discussed. These include making use of boundless computing resources, the necessary changes, and the need to be able to manage experimentation

The Bethe Ansatz for AdS5 x S5 Bound States

We reformulate the nested coordinate Bethe ansatz in terms of coproducts of Yangian symmetry generators. This allows us to derive the nested Bethe equations for the bound state string S-matrices. We find that they coincide with the Bethe equations obtained from a fusion procedure. The bound state number dependence in the Bethe equations appears through the parameters x^{\pm} and the dressing phase only.Comment: typos correcte

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

The adsorption and dissociation of water on mackinawite (layered FeS) surfaces were studied using dispersion-corrected density functional theory (DFT-D2) calculations. The catalytically active sites for H2O and its dissociated products on the FeS {001}, {011}, {100}, and {111} surfaces were determined, and the reaction energetics and kinetics of water dissociation were calculated using the climbing image nudged elastic band technique. Water and its dissociation products are shown to adsorb more strongly onto the least stable FeS{111} surface, which presents low-coordinated cations in the surface, and weakest onto the most stable FeS{001} surface. The adsorption energies decrease in the order FeS{111} > FeS{100} > FeS{011} > FeS{001}. Consistent with the superior reactivity of the FeS{111} surface towards water and its dissociation products, our calculated thermochemical energies and activation barriers suggest that the water dissociation reaction will take place preferentially on the FeS nanoparticle surface with the {111} orientation. These findings improve our understanding of how the different FeS surface structures and the relative stabilities dictate their reactivity towards water adsorption and dissociation

Asymptotic Bethe equations for open boundaries in planar AdS/CFT

We solve, by means of a nested coordinate Bethe ansatz, the open-boundaries scattering theory describing the excitations of a free open string propagating in $AdS_5\times S^5$, carrying large angular momentum $J=J_{56}$, and ending on a maximal giant graviton whose angular momentum is in the same plane. We thus obtain the all-loop Bethe equations describing the spectrum, for $J$ finite but large, of the energies of such strings, or equivalently, on the gauge side of the AdS/CFT correspondence, the anomalous dimensions of certain operators built using the epsilon tensor of SU(N). We also give the Bethe equations for strings ending on a probe D7-brane, corresponding to meson-like operators in an $\mathcal N=2$ gauge theory with fundamental matter.Comment: 30 pages. v2: minor changes and discussion section added, J.Phys.A version

Secret Symmetries in AdS/CFT

We discuss special quantum group (secret) symmetries of the integrable system associated to the AdS/CFT correspondence. These symmetries have by now been observed in a variety of forms, including the spectral problem, the boundary scattering problem, n-point amplitudes, the pure-spinor formulation and quantum affine deformations.Comment: 20 pages, pdfLaTeX; Submitted to the Proceedings of the Nordita program `Exact Results in Gauge-String Dualities'; Based on the talk presented by A.T., Nordita, 15 February 201

Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

Carbon capture and utilisation is one of the most promising techniques to minimize the impact of the increasing amount of carbon dioxide in the atmosphere. Recently, the mineral greigite was shown to be capable of catalysing CO2 conversion, leading to useful small organic molecules. Here, we have carried out a systematic study of the adsorption and selective reduction of CO2 on the Fe3S4{111} surface. We have considered both formate and hydrocarboxyl key intermediates leading to different reaction pathways via Eley-Rideal and Langmuir-Hinshelwood mechanisms and we have built a kinetic model considering the wide range of intermediates in the reaction network. Our results show that the mechanism to produce formic acid takes place via a formate intermediate mostly on FeA sites, while methanol is formed via hydrocarboxyl intermediates on FeB sites. From the kinetic model we have derived a reaction constant comparison and determined the limiting step rates. The overall process takes place under very mild conditions, requiring only a small energy input that might come from a chemiosmotic potential

Theory of Current-Driven Domain Wall Motion: A Poorman's Approach

A self-contained theory of the domain wall dynamics in ferromagnets under finite electric current is presented. The current is shown to have two effects; one is momentum transfer, which is proportional to the charge current and wall resistivity (\rhow), and the other is spin transfer, proportional to spin current. For thick walls, as in metallic wires, the latter dominates and the threshold current for wall motion is determined by the hard-axis magnetic anisotropy, except for the case of very strong pinning. For thin walls, as in nanocontacts and magnetic semiconductors, the momentum-transfer effect dominates, and the threshold current is proportional to \Vz/\rhow, \Vz being the pinning potential

Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials

Zinc sulfide is an important wide-band gap semi-conductor and dithiocarbamate complexes [Zn(S2CNR2)2] find widespread use as single-source precursors for the controlled synthesis of ZnS nanoparticulate modifications. Decomposition of [Zn(S2CNiBu2)2] in oleylamine gives high aspect ratio wurtzite nanowires, the average length of which was increased upon addition of thiuram disulfide to the decomposition mixture. To provide further insight into the decomposition process, X-ray absorption spectroscopy (XAS) of [Zn(S2CNMe2)2] was performed in the solid-state, in non-coordinating xylene and in oleylamine. In the solid-state, dimeric [Zn(S2CNMe2)2]2 was characterised in accord with the single crystal X-ray structure, while in xylene this breaks down into tetrahedral monomers. In situ XAS in oleylamine (RNH2) shows that the coordination sphere is further modified, amine binding to give five-coordinate [Zn(S2CNMe2)2(RNH2)]. This species is stable to ca. 70 °C, above which amine dissociates and at ca. 90 °C decomposition occurs to generate ZnS. The relatively low temperature onset of nanoparticle formation is associated with amine-exchange leading to the in situ formation of [Zn(S2CNMe2)(S2CNHR)] which has a low temperature decomposition pathway. Combining these observations with the previous work of others allows us to propose a detailed mechanistic scheme for the overall process

Bound State Transfer Matrix for AdS5 x S5 Superstring

We apply the algebraic Bethe ansatz technique to compute the eigenvalues of the transfer matrix constructed from the general bound state S-matrix of the light-cone AdS5 x S5 superstring. This allows us to verify certain conjectures on the quantum characteristic function, and to extend them to the general case.Comment: 36 pages, LaTeX, v2: typos corrected, ref added; v3: accepted for publication in JHEP

Exposure to Movie Reckless Driving in Early Adolescence Predicts Reckless, but Not Inattentive Driving

Objective: We examine the association between exposure to depictions of reckless driving in movies and unsafe driving, modeling inattentive and reckless driving as separate outcomes. Methods: Data were obtained by telephone from 1,630 US adolescents aged 10 to 14 years at baseline who were drivers at a survey 6 years later. Exposure to movie reckless driving was measured based on movies seen from a randomly selected list of 50 movie titles that had been content coded for reckless driving among characters. Associations were tested with inattentive and reckless driving behaviors in the subsequent survey–controlling for baseline age, sex, socioeconomic status, parental education, school performance, extracurricular activities, daily television and video/computer game exposure, number of movies watched per week, self- regulation and sensation seeking. Results: Exposure to movie reckless driving was common, with approximately 10% of movie characters having driven recklessly. Confirmatory factor analysis revealed a significant distinction between items tapping reckless and inattentive driving at the 6 th wave. Age and exposure to movie reckless driving at baseline were directly associated with wave-6 reckless (but not inattentive) driving. Additionally, growth in sensation seeking mediated a prospective relation between the total number of movies watched per week at baseline and reckless driving, independent of exposure to movie reckless driving. Males and high sensation seekers reported lower seatbelt usage and more reckless driving, whereas lower self-regulation predicted inattentive driving. Discussion: In this study, exposure to movie reckless driving during early adolescence predicted adolescents’ reckless driving, suggesting a direct modeling effect. Other aspects of movies were also associated with reckless driving, with that association mediated through growth in sensation seeking. Predictors of reckless driving were different from predictors of inattentive driving, with lower self-regulation associated with the latter outcome. Making a clear distinction between interventions for reckless or inattentive driving seems crucial for accident prevention