New simulations to qualify eutectic lithium-lead as breeder material

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues is the problem of liquid metals breeder blanket behavior. The knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT =f(PT ), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Atomistic simulations of liquids can provide much information; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to a deeper understanding

An abstract machine based execution model for computer architecture design and efficient implementation of logic programs in parallel.

The term "Logic Programming" refers to a variety of computer languages and execution models which are based on the traditional concept of Symbolic Logic. The expressive power of these languages offers promise to be of great assistance in facing the programming challenges of present and future symbolic processing applications in Artificial Intelligence, Knowledge-based systems, and many other areas of computing. The sequential execution speed of logic programs has been greatly improved since the advent of the first interpreters. However, higher inference speeds are still required in order to meet the demands of applications such as those contemplated for next generation computer systems. The execution of logic programs in parallel is currently considered a promising strategy for attaining such inference speeds. Logic Programming in turn appears as a suitable programming paradigm for parallel architectures because of the many opportunities for parallel execution present in the implementation of logic programs. This dissertation presents an efficient parallel execution model for logic programs. The model is described from the source language level down to an "Abstract Machine" level suitable for direct implementation on existing parallel systems or for the design of special purpose parallel architectures. Few assumptions are made at the source language level and therefore the techniques developed and the general Abstract Machine design are applicable to a variety of logic (and also functional) languages. These techniques offer efficient solutions to several areas of parallel Logic Programming implementation previously considered problematic or a source of considerable overhead, such as the detection and handling of variable binding conflicts in AND-Parallelism, the specification of control and management of the execution tree, the treatment of distributed backtracking, and goal scheduling and memory management issues, etc. A parallel Abstract Machine design is offered, specifying data areas, operation, and a suitable instruction set. This design is based on extending to a parallel environment the techniques introduced by the Warren Abstract Machine, which have already made very fast and space efficient sequential systems a reality. Therefore, the model herein presented is capable of retaining sequential execution speed similar to that of high performance sequential systems, while extracting additional gains in speed by efficiently implementing parallel execution. These claims are supported by simulations of the Abstract Machine on sample programs.

3D hp-adaptive finite element simulations of a magic-T electromagnetic waveguide structure

This paper employs a 3D hp self-adaptive grid-refinement finite element strategy for the solution of a particular electromagnetic waveguide structure known as Magic-T. This structure is utilized as a power divider/combiner in communication systems as well as in other applications. It often incorporates dielectrics, metallic screws, round corners, and so on, which may facilitate its construction or improve its design, but significantly difficult its modeling when employing semi-analytical techniques. The hp-adaptive finite element method enables accurate modeling of a Magic-T structure even in the presence of these undesired materials/geometries. Numerical results demonstrate the suitability of the hp-adaptive method for modeling a Magic-T rectangular waveguide structure, delivering errors below 0.5% with a limited number of unknowns. Solutions of waveguide problems delivered by the self-adaptive hp-FEM are comparable to those obtained with semi-analytical techniques such as the Mode Matching method, for problems where the latest methods can be applied. At the same time, the hp-adaptive FEM enables accurate modeling of more complex waveguide structures.

High-accuracy adaptive simulations of a Petri dish exposed to electromagnetic radiation

This paper analyses numerically the electric field distribution of a liquid contained in a Petri dish when exposed to electromagnetic waves excited in a rectangular waveguide. Solutions exhibit high-gradients due to the presence of the dielectric liquid contained in the dish. Furthermore, electromagnetic fields within the dielectric have a dramatically lower value than on the remaining part of the domain, which difficults its simulation. Additionally, various singularities of different intensity appear along the boundary of the Petri dish. To properly reproduce and numerically study those effects, we employ a highly-accurate hp-adaptive finite element method. Results of this study demonstrate that the electric field generated within the circular Petri dish is non-homogeneous, and thus, a better shape, size, or location of the dish is needed to achieve an equally distributed radiation enabling the uniform growth of cell cultives.

Computer simulation of random parckings for self-similar particle size distributions in soil and granular materials: porosity and pore size distribution

A 2D computer simulation method of random packings is applied to sets of particles generated by a self-similar uniparametric model for particle size distributions (PSDs) in granular media. The parameter p which controls the model is the proportion of mass of particles corresponding to the left half of the normalized size interval [0,1]. First the influence on the total porosity of the parameter p is analyzed and interpreted. It is shown that such parameter, and the fractal exponent of the associated power scaling, are efficient packing parameters, but this last one is not in the way predicted in a former published work addressing an analogous research in artificial granular materials. The total porosity reaches the minimum value for p = 0.6. Limited information on the pore size distribution is obtained from the packing simulations and by means of morphological analysis methods. Results show that the range of pore sizes increases for decreasing values of p showing also different shape in the volume pore size distribution. Further research including simulations with a greater number of particles and image resolution are required to obtain finer results on the hierarchical structure of pore space.

Joule heating in ferromagnetic nanostripes with a notch

The temperature in a ferromagnetic nanostripe with a notch subject to Joule heating has been studied in detail. We first performed an experimental real-time calibration of the temperature versus time as a 100 ns current pulse was injected into a Permalloy nanostripe. This calibration was repeated for different pulse amplitudes and stripe dimensions and the set of experimental curves were fitted with a computer simulation using the Fourier thermal conduction equation. The best fit of these experimental curves was obtained by including the temperature-dependent behavior of the electrical resistivity of the Permalloy and of the thermal conductivity of thesubstrate(SiO2). Notably, a nonzero interface thermal resistance between the metallic nanostripe and thesubstrate was also necessary to fit the experimental curves. We found this parameter pivotal to understand ourresults and the results from previous works. The higher current density in the notch, together with the interface thermal resistance, allows a considerable increase of the temperature in the notch, creating a large horizontal thermal gradient. This gradient, together with the high temperature in the notch and the larger current density close to the edges of the notch, can be very influential in experiments studying the current assisted domain wall motion.

Brownian dynamics simulations of protein folding: Access to milliseconds time scale and beyond

Protein folding occurs on a time scale ranging from milliseconds to minutes for a majority of proteins. Computer simulation of protein folding, from a random configuration to the native structure, is nontrivial owing to the large disparity between the simulation and folding time scales. As an effort to overcome this limitation, simple models with idealized protein subdomains, e.g., the diffusion–collision model of Karplus and Weaver, have gained some popularity. We present here new results for the folding of a four-helix bundle within the framework of the diffusion–collision model. Even with such simplifying assumptions, a direct application of standard Brownian dynamics methods would consume 10,000 processor-years on current supercomputers. We circumvent this difficulty by invoking a special Brownian dynamics simulation. The method features the calculation of the mean passage time of an event from the flux overpopulation method and the sampling of events that lead to productive collisions even if their probability is extremely small (because of large free-energy barriers that separate them from the higher probability events). Using these developments, we demonstrate that a coarse-grained model of the four-helix bundle can be simulated in several days on current supercomputers. Furthermore, such simulations yield folding times that are in the range of time scales observed in experiments.

Analysis of the role of the Spitzenkörper in fungal morphogenesis by computer simulation of apical branching in Aspergillus niger

High-resolution video microscopy, image analysis, and computer simulation were used to study the role of the Spitzenkörper (Spk) in apical branching of ramosa-1, a temperature-sensitive mutant of Aspergillus niger. A shift to the restrictive temperature led to a cytoplasmic contraction that destabilized the Spk, causing its disappearance. After a short transition period, new Spk appeared where the two incipient apical branches emerged. Changes in cell shape, growth rate, and Spk position were recorded and transferred to the fungus simulator program to test the hypothesis that the Spk functions as a vesicle supply center (VSC). The simulation faithfully duplicated the elongation of the main hypha and the two apical branches. Elongating hyphae exhibited the growth pattern described by the hyphoid equation. During the transition phase, when no Spk was visible, the growth pattern was nonhyphoid, with consecutive periods of isometric and asymmetric expansion; the apex became enlarged and blunt before the apical branches emerged. Video microscopy images suggested that the branch Spk were formed anew by gradual condensation of vesicle clouds. Simulation exercises where the VSC was split into two new VSCs failed to produce realistic shapes, thus supporting the notion that the branch Spk did not originate by division of the original Spk. The best computer simulation of apical branching morphogenesis included simulations of the ontogeny of branch Spk via condensation of vesicle clouds. This study supports the hypothesis that the Spk plays a major role in hyphal morphogenesis by operating as a VSC—i.e., by regulating the traffic of wall-building vesicles in the manner predicted by the hyphoid model.

Computer determination of peptide conformations in water: different roads to structure.

Fragments of proteins (short peptides) that "fold" suggest a mechanism of how complete conformational search in protein folding is avoided. We used a computational method to determine structures of two foldable peptides in explicit water: RVEW and CSVTC. The optimization starts from random structures and no experimental constraints are used. In agreement with NMR data, the simulations find a hydrophobic pair (Val/Trp) in REVW. The structure of CSVTC is induced by a surface water that bridges two amide hydrogens, a drive to structure hypothesized by Ben-Naim [Ben-Naim, A. (1990) J. Chem. Phys. 93, 8196-8210] that is largely ignored in studies of folding. Tendency to structure in short peptide chains suggests a mechanism for the formation of short-range nucleation sites in protein folding.

Reconfigurable computing for Monte Carlo simulations: results and prospects of the Janus project

We describe Janus, a massively parallel FPGA-based computer optimized for the simulation of spin glasses, theoretical models for the behavior of glassy materials. FPGAs (as compared to GPUs or many-core processors) provide a complementary approach to massively parallel computing. In particular, our model problem is formulated in terms of binary variables, and floating-point operations can be (almost) completely avoided. The FPGA architecture allows us to run many independent threads with almost no latencies in memory access, thus updating up to 1024 spins per cycle. We describe Janus in detail and we summarize the physics results obtained in four years of operation of this machine; we discuss two types of physics applications: long simulations on very large systems (which try to mimic and provide understanding about the experimental non equilibrium dynamics), and low-temperature equilibrium simulations using an artificial parallel tempering dynamics. The time scale of our non-equilibrium simulations spans eleven orders of magnitude (from picoseconds to a tenth of a second). On the other hand, our equilibrium simulations are unprecedented both because of the low temperatures reached and for the large systems that we have brought to equilibrium. A finite-time scaling ansatz emerges from the detailed comparison of the two sets of simulations. Janus has made it possible to perform spin glass simulations that would take several decades on more conventional architectures. The paper ends with an assessment of the potential of possible future versions of the Janus architecture, based on state-of-the-art technology.

Simulating spin systems on IANUS, an FPGA-based computer

We describe the hardwired implementation of algorithms for Monte Carlo simulations of a large class of spin models. We have implemented these algorithms as VHDL codes and we have mapped them onto a dedicated processor based on a large FPGA device. The measured performance on one such processor is comparable to O(100) carefully programmed high-end PCs: it turns out to be even better for some selected spin models. We describe here codes that we are currently executing on the IANUS massively parallel FPGA-based system.

Open educational resources: the role of OCW, blogs and videos in computer network classrooms

This paper analyzes the learning experiences and opinions obtained from a group of undergraduate students in their interaction with several on-line multimedia resources included in a free on-line course about Computer Networks. These new educational resources employed are based on the Web 2.0 approach such as blogs, videos and virtual labs which have been added in a web-site for distance self-learning.

A comparative study of four passive building energy simulations : DOE-2.1, BLAST SUNCAT-2.4, DEROB-III /

"Work Performed Under Contract No. EG-77-C-01-4042."

TESLA : a control language for logic simulations of digital circuits /

"August 8, 1969."

Application of X-ray microtomography to numerical simulations of agglomerate breakage by distinct element method

Computer-aided tomography has been used for many years to provide significant information about the internal properties of an object, particularly in the medical fraternity. By reconstructing one-dimensional (ID) X-ray images, 2D cross-sections and 3D renders can provide a wealth of information about an object's internal structure. An extension of the methodology is reported here to enable the characterization of a model agglomerate structure. It is demonstrated that methods based on X-ray microtomography offer considerable potential in the validation and utilization of distinct element method simulations also examined.