Grid service orchestration using the Business Process Execution Language (BPEL)

Modern scientific applications often need to be distributed across grids. Increasingly applications rely on services, such as job submission, data transfer or data portal services. We refer to such services as grid services. While the invocation of grid services could be hard coded in theory, scientific users want to orchestrate service invocations more flexibly. In enterprise applications, the orchestration of web services is achieved using emerging orchestration standards, most notably the Business Process Execution Language (BPEL). We describe our experience in orchestrating scientific workflows using BPEL. We have gained this experience during an extensive case study that orchestrates grid services for the automation of a polymorph prediction application

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

Modelling of disorder in organic crystals is highly desirable since it would allow thermodynamic stabilities and other disorder-sensitive properties to be estimated for such systems. Two disordered organic molecular systems are modeled using a symmetry-adapted ensemble approach, in which the disordered system is treated as an ensemble of the configurations of a supercell with respect to substitution of one disorder component for another. Computation time is kept manageable by performing calculations only on the symmetrically inequivalent configurations. Calculations are presented on a substitutionally disordered system, the dichloro/dibromobenzene solid solution, and on an orientationally disordered system, eniluracil, and the resultant free energies, disorder patterns, and system properties are discussed. The results are found to be in agreement with experiment following manual removal of physically implausible configurations from ensemble averages, highlighting the dangers of a completely automated approach to organic crystal thermodynamics which ignores the barriers to equilibration once the crystal has been formed

Long-term sensorimotor adaptation in the ocular following system of primates

The sudden movement of a wide-field image leads to a reflexive eye tracking response referred to as short-latency ocular following. If the image motion occurs soon after a saccade the initial speed of the ocular following is enhanced, a phenomenon known as post-saccadic enhancement. We show in macaque monkeys that repeated exposure to the same stimulus regime over a period of months leads to progressive increases in the initial speeds of ocular following. The improvement in tracking speed occurs for ocular following with and without a prior saccade. As a result of the improvement in ocular following speeds, the influence of post-saccadic enhancement wanes with increasing levels of training. The improvement in ocular following speed following repeated exposure to the same oculomotor task represents a novel form of sensori-motor learning in the context of a reflexive movement

Finite-Dimensional Bicomplex Hilbert Spaces

This paper is a detailed study of finite-dimensional modules defined on bicomplex numbers. A number of results are proved on bicomplex square matrices, linear operators, orthogonal bases, self-adjoint operators and Hilbert spaces, including the spectral decomposition theorem. Applications to concepts relevant to quantum mechanics, like the evolution operator, are pointed out.Comment: 21 page

Response of Vegetation to Livestock Grazing at the Texas Experimental Ranch.

40 p

No-Hair Theorem for Spontaneously Broken Abelian Models in Static Black Holes

The vanishing of the electromagnetic field, for purely electric configurations of spontaneously broken Abelian models, is established in the domain of outer communications of a static asymptotically flat black hole. The proof is gauge invariant, and is accomplished without any dependence on the model. In the particular case of the Abelian Higgs model, it is shown that the only solutions admitted for the scalar field become the vacuum expectation values of the self-interaction.Comment: 8 pages, 2 figures, RevTeX; some changes to match published versio

The imposition of Cauchy data to the Teukolsky equation I: The nonrotating case

Gravitational perturbations about a Kerr black hole in the Newman-Penrose formalism are concisely described by the Teukolsky equation. New numerical methods for studying the evolution of such perturbations require not only the construction of appropriate initial data to describe the collision of two orbiting black holes, but also to know how such new data must be imposed into the Teukolsky equation. In this paper we show how Cauchy data can be incorporated explicitly into the Teukolsky equation for non-rotating black holes. The Teukolsky function $$ and its first time derivative $\partial_t \Psi$ can be written in terms of only the 3-geometry and the extrinsic curvature in a gauge invariant way. Taking a Laplace transform of the Teukolsky equation incorporates initial data as a source term. We show that for astrophysical data the straightforward Green function method leads to divergent integrals that can be regularized like for the case of a source generated by a particle coming from infinity.Comment: 9 pages, REVTEX. Misprints corrected in formulas (2.4)-(2.7). Final version to appear in PR

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

YesMandelic acids are prototypic chiral molecules where the sensitivity of crystallized forms (enantiopure/racemic compound/polymorphs) to both conditions and substituents provides a new insight into the factors that may allow chiral separation by crystallization. The determination of a significant number of single crystal structures allows the analysis of 13 enantiopure and 30 racemic crystal structures of 21 (F/Cl/Br/CH3/CH3O) substituted mandelic acid derivatives. There are some common phenyl packing motifs between some groups of racemic and enantiopure structures, although they show very different hydrogen-bonding motifs. The computed crystal energy landscape of 3-chloromandelic acid, which has at least two enantiopure and three racemic crystal polymorphs, reveals that there are many more possible structures, some of which are predicted to be thermodynamically more favorable as well as slightly denser than the known forms. Simulations of mandelic acid dimers in isolation, water, and toluene do not differentiate between racemic and enantiopure dimers and also suggest that the phenyl ring interactions play a major role in the crystallization mechanism. The observed crystallization behavior of mandelic acids does not correspond to any simple “crystal engineering rules” as there is a range of thermodynamically feasible structures with no distinction between the enantiopure and racemic forms. Nucleation and crystallization appear to be determined by the kinetics of crystal growth with a statistical bias, but the diversity of the mandelic acid crystallization behavior demonstrates that the factors that influence the kinetics of crystal nucleation and growth are not yet adequately understood.EPSRC, Max Planck Society for the Advancement of Sciences, UCL-MPS Impact Ph.D. Fellowship, EU COST Actio

Excitation of the odd-parity quasi-normal modes of compact objects

The gravitational radiation generated by a particle in a close unbounded orbit around a neutron star is computed as a means to study the importance of the $w$ modes of the neutron star. For simplicity, attention is restricted to odd parity (``axial'') modes which do not couple to the neutron star's fluid modes. We find that for realistic neutron star models, particles in unbounded orbits only weakly excite the $w$ modes; we conjecture that this is also the case for astrophysically interesting sources of neutron star perturbations. We also find that for cases in which there is significant excitation of quadrupole $w$ modes, there is comparable excitation of higher multipole modes.Comment: 18 pages, 21 figures, submitted to Phys. Rev.