Energy dissipation and scattering angle distribution analysis of the classical trajectory calculations of methane scattering from a Ni(111) surface

We present classical trajectory calculations of the rotational vibrational scattering of a non-rigid methane molecule from a Ni(111) surface. Energy dissipation and scattering angles have been studied as a function of the translational kinetic energy, the incidence angle, the (rotational) nozzle temperature, and the surface temperature. Scattering angles are somewhat towards the surface for the incidence angles of 30, 45, and 60 degree at a translational energy of 96 kJ/mol. Energy loss is primarily from the normal component of the translational energy. It is transfered for somewhat more than half to the surface and the rest is transfered mostly to rotational motion. The spread in the change of translational energy has a basis in the spread of the transfer to rotational energy, and can be enhanced by raising of the surface temperature through the transfer process to the surface motion.Comment: 8 pages REVTeX, 5 figures (eps

Mass loss out of close binaries. II

Liberal evolution of interacting binaries has been proposed previously by several authors in order to meet various observed binary characteristics better than conservative evolution does. Since Algols are eclipsing binaries the distribution of their orbital periods is precisely known. The distribution of their mass ratios contains however more uncertainties. We try to reproduce these two distributions theoretically using a liberal scenario in which the gainer star can lose mass into interstellar space as a consequence of its rapid rotation and the energy of a hot spot. In a recent paper (Van Rensbergen et al. 2010, A&A) we calculated the liberal evolution of binaries with a B-type primary at birth where mass transfer starts during core hydrogen burning of the donor. In this paper we include the cases where mass transfer starts during hydrogen shell burning and it is our aim to reproduce the observed distributions of the system parameters of Algol-type semi-detached systems. Our calculations reveal the amount of time that an Algol binary lives with a well defined value of mass ratio and orbital period. We use these data to simulate the distribution of mass ratios and orbital periods of Algols. Binaries with a late B-type initial primary hardly lose any mass whereas those with an early B primary evolve in a non-conservative way. Conservative binary evolution predicts only ~ 12 % of Algols with a mass ratio q above 0.4. This value is raised up to ~ 17 % using our scenario of liberal evolution, which is still far below the ~ 45 % that is observed. Observed orbital periods of Algol binaries larger than one day are faithfully reproduced by our liberal scenario. Mass ratios are reproduced better than with conservative evolution, but the resemblance is still poor.Comment: 11 pages, 6 figures, accepted for publication in A&A; accepted versio

Graph-Based Shape Analysis Beyond Context-Freeness

We develop a shape analysis for reasoning about relational properties of data structures. Both the concrete and the abstract domain are represented by hypergraphs. The analysis is parameterized by user-supplied indexed graph grammars to guide concretization and abstraction. This novel extension of context-free graph grammars is powerful enough to model complex data structures such as balanced binary trees with parent pointers, while preserving most desirable properties of context-free graph grammars. One strength of our analysis is that no artifacts apart from grammars are required from the user; it thus offers a high degree of automation. We implemented our analysis and successfully applied it to various programs manipulating AVL trees, (doubly-linked) lists, and combinations of both

Adaptive mesh refinement approach to construction of initial data for black hole collisions

The initial data for black hole collisions is constructed using a conformal-imaging approach and a new adaptive mesh refinement technique, a fully threaded tree (FTT). We developed a second-order accurate approach to the solution of the constraint equations on a non-uniformly refined high resolution Cartesian mesh including second-order accurate treatment of boundary conditions at the black hole throats. Results of test computations show convergence of the solution as the numerical resolution is increased. FTT-based mesh refinement reduces the required memory and computer time by several orders of magnitude compared to a uniform grid. This opens up the possibility of using Cartesian meshes for very high resolution simulations of black hole collisions.Comment: 13 pages, 11 figure

Numerical stability of the AA evolution system compared to the ADM and BSSN systems

We explore the numerical stability properties of an evolution system suggested by Alekseenko and Arnold. We examine its behavior on a set of standardized testbeds, and we evolve a single black hole with different gauges. Based on a comparison with two other evolution systems with well-known properties, we discuss some of the strengths and limitations of such simple tests in predicting numerical stability in general.Comment: 16 pages, 12 figure

Local and global properties of conformally flat initial data for black hole collisions

We study physical properties of conformal initial value data for single and binary black hole configurations obtained using conformal-imaging and conformal-puncture methods. We investigate how the total mass M_tot of a dataset with two black holes depends on the configuration of linear or angular momentum and separation of the holes. The asymptotic behavior of M_tot with increasing separation allows us to make conclusions about an unphysical ``junk'' gravitation field introduced in the solutions by the conformal approaches. We also calculate the spatial distribution of scalar invariants of the Riemann tensor which determine the gravitational tidal forces. For single black hole configurations, these are compared to known analytical solutions. Spatial distribution of the invariants allows us to make certain conclusions about the local distribution of the additional field in the numerical datasets

Computational science and re-discovery: open-source implementations of ellipsoidal harmonics for problems in potential theory

We present two open-source (BSD) implementations of ellipsoidal harmonic expansions for solving problems of potential theory using separation of variables. Ellipsoidal harmonics are used surprisingly infrequently, considering their substantial value for problems ranging in scale from molecules to the entire solar system. In this article, we suggest two possible reasons for the paucity relative to spherical harmonics. The first is essentially historical---ellipsoidal harmonics developed during the late 19th century and early 20th, when it was found that only the lowest-order harmonics are expressible in closed form. Each higher-order term requires the solution of an eigenvalue problem, and tedious manual computation seems to have discouraged applications and theoretical studies. The second explanation is practical: even with modern computers and accurate eigenvalue algorithms, expansions in ellipsoidal harmonics are significantly more challenging to compute than those in Cartesian or spherical coordinates. The present implementations reduce the "barrier to entry" by providing an easy and free way for the community to begin using ellipsoidal harmonics in actual research. We demonstrate our implementation using the specific and physiologically crucial problem of how charged proteins interact with their environment, and ask: what other analytical tools await re-discovery in an era of inexpensive computation?Comment: 25 pages, 3 figure

Anomalous temperature evolution of the internal magnetic field distribution in the charge-ordered triangular antiferromagnet AgNiO2

Zero-field muon-spin relaxation measurements of the frustrated triangular quantum magnet AgNiO2 are consistent with a model of charge disproportionation that has been advanced to explain the structural and magnetic properties of this compound. Below an ordering temperature of T_N=19.9(2) K we observe six distinct muon precession frequencies, due to the magnetic order, which can be accounted for with a model describing the probable muon sites. The precession frequencies show an unusual temperature evolution which is suggestive of the separate evolution of two opposing magnetic sublattices.Comment: 4 pages, 3 figure

Assessing Human Error Against a Benchmark of Perfection

An increasing number of domains are providing us with detailed trace data on human decisions in settings where we can evaluate the quality of these decisions via an algorithm. Motivated by this development, an emerging line of work has begun to consider whether we can characterize and predict the kinds of decisions where people are likely to make errors. To investigate what a general framework for human error prediction might look like, we focus on a model system with a rich history in the behavioral sciences: the decisions made by chess players as they select moves in a game. We carry out our analysis at a large scale, employing datasets with several million recorded games, and using chess tablebases to acquire a form of ground truth for a subset of chess positions that have been completely solved by computers but remain challenging even for the best players in the world. We organize our analysis around three categories of features that we argue are present in most settings where the analysis of human error is applicable: the skill of the decision-maker, the time available to make the decision, and the inherent difficulty of the decision. We identify rich structure in all three of these categories of features, and find strong evidence that in our domain, features describing the inherent difficulty of an instance are significantly more powerful than features based on skill or time.Comment: KDD 2016; 10 page