Loading ...

12th RES Users' Conference: Poster presentations

Poster presentations


1. gvSIG Suite, a complete catalog of open source software to manage geographic information

Carrera, Mario1 and Anguix, Alvaro1

1 gvSIG Association

gvSIG Suite is a catalog of open source solutions for geomatics. The gvSIG Suite is composed of ‘horizontal’ products, that are gvSIG Desktop, gvSIG Online and gvSIG Mobile, and sector products, like gvSIG Crime. At this presentation we will speak about them, and how they are integrated with the rest of the products.

gvSIG Desktop is an open source desktop geographic information system (GIS) for capturing, storing, handling, analyzing and deploying any kind of referenced geographic information in order to solve complex management and planning problems. gvSIG is known for having a user-friendly interface, being able to access the most common formats, both vector and raster ones. It features a wide range of tools for working with geographic-like information (query tools, layout creation, geoprocessing, networks, etc.), which turns gvSIG into the ideal tool for users working in the land realm. It's easily extensible, and it's available for Linux, Windows and Mac OS X platforms.

In addition, gvSIG Mobile is a powerful, easy-to-use and interoperable solution for field data gathering on Android devices and recommended for inventory projects, census, revisions, inspections.... It's integrated directly with gvSIG Desktop and gvSIG Online . It is oriented to the data field collection

The other main product of the gvSIG Suite is gvSIG Online, the integral platform for the implementation of Spatial Data Infrastructures (SDI). It is a fast and powerful solution to implement the necessary infrastructure to manage the spatial data of an organization efficiently. It allows to share geographic information in the cloud, generate maps and 2D and 3D applications easily, thanks to simple and powerful management tools.


2. Numerical simulation of non-premixed swirling flames

Pérez, Rubén1 and Parra-Santos, Maria-Teresa2

1 ICAI, Dpto. Ingeniería Mecánica

2 Universidad de Valladolid, Dpto. Ingeniería Energética y Fluidomecánica

The present work focuses on the numerical simulation of diffusive flames in a confined swirl burner. The background motivation for the project arises from the greenhouse gas emissions. The methane slip due to incomplete combustion is a problem since methane is a harmful greenhouse gas. Lean flames produce less contaminant emissions and reduce fuel consume, however they are unstable. The swirling flow is a stabilizer of the flame so that poor mixtures can be burned.

The governing equations for 3D, transient, reactive flow are solved with a second order scheme. The 3D mesh has 4 million hexahedral cells. The temporal resolution must be around 1E-7 s/timestep, because of the stiffness of the reactive case. Numerical model for no swirl and high swirl burners have been carried out using heat and mass transfer for non reactive cases and a simplified mechanism of reaction for the reactive case.

Contrasting non reactive and reactive cases, the last one produces higher axial velocities to keep the mass balance. Hence, it is a precursor of smaller Inner Recirculation Zones (IRZ) in the case of strong swirls. Besides, the hot products of reaction of the IRZ help to warm the fresh mixture. Contrasting flames with swirl number null, 0.6 and 1 it is possible to conclude the decrease of the flame front thickness while increasing the swirl number.

Contrasting different stoichiometries, lean mixtures have lower equilibrium temperature and therefore, the thermal emission of nitrogen oxides is lower. However, strong swirls are needed for very poor mixtures in order to be burn in a stable way.

We acknowledge that the results of this research have been achieved using the DECI resource ARIS based in Greece at GRNET with support from the PRACE aisbl (ref. SWIRLLES Tier-1, DECI-14).


3. Intermittency and Multi-Fractal Structure of Rayleigh-Taylor and Richtmyer-Meshkov Shocks Driven by Laser Ablation Fronts on Plastic-Metal interfaces.

Redondo, Jose M.1, Tarquis, Ana2, Cantalapiedra, Inma R.3, Kharchi, Razika1,4, Rozanov, Vladimir B.5 and Gushkov, Sergey5

1 Dept. Física, B5 Campus Nord UPC

2 Dept. Matematica Aplicada, ETS. Ing. Agronomos, U.P.M., Madrid

3 Dept. Fisica, ESPEB Campus Sud UPC

4 CEDER, Algers, Algeria.

5 F.I.A.N. Lebedev Institut, R.A.S., Moscow, Russia

Different layers of metals with different density and plastic layers of different thickness were subject to short Laser pulses of microstructure, particularly the porosity and grain size. Their transport properties were characterized by measuring Seebeck coefficient, electrical and between 200 and 800 M Jules. Thermal conductivities and structure analysis from X ray and IR measurement were used. It has been observed that the measurement data of transport properties had a significant dependence upon the grain size of the samples as it reduced toward the nano-scales. The thermal conductivity data and the annealed structure of the Laser ablation  demonstrated the significant size dependence, with a decrease of about one order of magnitude for the whole range of micro to nano-grained samples, Differences to other values of /spl kappa/ = 10 W/m.K for highly annealed sample with micron grain size were observed. The electrical conductivity has shown a similar reduction, but to a less extent, upon decreasing the grain size. On the other hand, the size dependence of Seebeck coefficient in those pairs of substrates capable of Thermoelectric currents is not so high. As a result, ZT value is still enhanced in some ablation samples, providing the grain size decrease. The highest ZT value obtained at 611 K was 0.17, much higher than the literature value of 0.1 for a single crystal samples.

Experimental results on the fractal structure of the laser driven fronts occurring at a  initially smooth metal density interface due to the sudden acceleration and plasma formation of a 5 Mw collimated laser beam impinging on a plane 1cm2 section are analyzed considering the fractal and spectral structure of the final condensed surface. The experiments were performed at the laser facility of the Physics institute FIAN Lebedev in Moscow using Au, Fe and Cu metal surfaces.

The convolutions of the vaporized metal surface within a very large Mach number turbulent mixing layer and its final deposition produce a complex final configuration that may be considered as metal foam is studied analyzing the spectral, self-similar and multifractal geometrical information of the ablated interfaces. Turbulent mixing experiments generated by compressible hydrodynamics instabilities at very high Mach and Reynolds numbers is very difficult to realize, but in many relevant physical problems the need to calibrate numerical models is very important, for instance, in Inertial Confinement Fusion target implosion. Different multifractal methods are used to locally the turbulent cascade mixing zone differently for different molecular weights further analysis on the numerical model is presented using wavelet preprocessing of the simulation results and neuron network analysis of the data.


4. Quantum Chromodynamics on the Lattice

Romero-López, Fernando1 and Hernández, Pilar1


Quantum Chromodynamics (QCD) is the theory behind the strong interaction of quarks and gluons. It is responsible of binding quarks into hadrons (among them protons and neutrons), that build up most of the visible matter of the universe. An approach to solve the dynamics of this theory is Lattice QCD, where physical observables are calculated in a discrete space-time lattice. In this context, high-performance computing is necessary to deal with extremely high-dimensional numerical integrals. Our goal for this poster is to introduce our project within Lattice QCD and its computational challenges.


5. DNS of thermal heat flux at high Reynolds numbers and low Prandtl numbers

Alcántara Ávila, Francisco1 and Hoyas Calvo, Sergio1

1 Universitat Politècnica de València

Direct Numerical Simulations of turbulent heat transfer in a channel flow are presented for three different Reynolds numbers, namely Re_tau = 500, 1000 and 2000. Medium and low values of the molecular Prandtl number are studied, ranging from 0.71 (air), down to 0.007 (molten metals), in order to study its effect on the thermal flow. Mixed boundary conditions at both walls are used for the thermal flow. Mean value and intensities of the thermal field were obtained. Two different behaviors were observed, depending on the Prandtl and Pèclet  numbers. The expected logarithmic behavior of the thermal flow completely disappears for Prandtl below 0.3. This is a direct effect of the thicker viscous thermal layer generated as the Prandtl number is reduced. Von Kármán constant was computed for cases above this Prandtl, and turbulent Prandtl and Nusselt numbers were obtained for all the cases. Finally, the turbulent budgets for heat fluxes, temperature variance and its dissipation rate are presented. As a general result, there is a scaling failure near the wall in very cases studied, which is accentuated for lower Prandtl numbers. The statistics of all simulations can be downloaded from the web page of our group.


6. Atomistic modelling of materials for renewable energy applications

García Muller, Pablo1, Mayo García, Rafael1 and Moríñigo, José Antonio1

1 CIEMAT – Technology

Classical Molecular Dynamics (MD) has become a powerful tool for the simulation of the mechanical and electrical properties of different materials. Particularly, in research areas in which the simulated environment is expensive or difficult to attain, for instance the walls of fusion reactors or deposition process of photovoltaic cells. MD, either by itself or as a bridge between ab-initio and continuum methods in a multi-scale scheme ’is a must’ in research programs related to the synthesis of novel nanomaterials with outstanding properties with applications to green energy programs. Some examples of the activities carried out by our group are briefly outlined here:

1. Characterisation of the embrittlement of Fe alloys due to Helium/Hydrogen bubbles formation on damaged material by neutron irradiation in fusion reactors. The formation energy of different bubble sizes are calculated by MD which are used by larger scale simulation software like Kinetic Monte Carlo.

2. Identification of dislocation and grain boundary interactions dynamics of Fe alloys under load/stress. Calculation of binding energy between dislocation and grain boundary. Investigation of transmission of dislocations across grain boundaries.

3. Simulation of the deposition and the electrical properties of hydrogenated amorphous/crystalline Silicon solar cells. Ab-initio methods are used for the electrical characterisation whereas MD can considerably speed up the simulation of the deposition and thermalisation phases.


7. Molecular simulations of athermal chain molecules under extreme confinement

Benito Piedra, Fco. Javier1, Ramos, Pablo1,2, Karayiannis, Nikos Ch.1,2, Foteinopoulou, Katerina1,2 and Laso, Manuel1,2

1 Escuela Técnica Superior de Ingeniería Industrial, Universidad Politécnica de Madrid

2 ISOM, UPM, Spain

We present results from extensive Monte Carlo (MC) simulations on athermal chain molecules under extreme confinement. Polymers are modeled as freely-jointed chains of hard spheres of uniform size. Spatial confinement is achieved by including flat, parallel impenetrable walls in one or more dimensions of the simulation box. A new algorithmic approach is implemented for the generation and successive equilibration of polymer configurations. The new technique significantly improves on the original protocol described in (Karayiannis and Laso, Macromolecules, 2008, 41, 1537). The present MC scheme allows the systematic study of the effect of chain length, polydispersity, volume fraction, bond tolerance (gap), cell aspect ratio and level of confinement on the short- and long-range structure of polymer chains near and far from the confining planes. Starting from cubic amorphous cells filled with polymer chains, the MC algorithm is able to reach quasi 2-d (plate-like) and 1-d (tube-like) states under conditions of extreme confinement and/or cell aspect ratio where the inter-wall distance approaches the diameter of beads forming the chains. A comparison with corresponding bulk packings shows the similarities and differences produced by extreme spatial confinement not only on structural polymer properties but further on the phase behavior of chains and on the primitive path network of topological constraints (entanglements).


8. PyCOMPSs/COMPSs, an efficient programming framework for HPC

Lezzi, Daniele1, Badia, Rosa M.1, Alvarez, Javier1, Amela, Ramon1, Conejero, Javier1, Ejarque, Jorge1, Lordan, Francesc1, Alvarez, Pol1, Ramon-Cortes, Cristian1 and Rodriguez, Sergio1

1 Barcelona Supercomputing Center

One of the biggest challenges in the programming of scientific application is the efficient exploitation of computing infrastructures. In the era of Big Data applications one of the pressing requirements on the researcher is to achieve a convergence between the Exascale and Big Data worlds. The issues related to such a challenge include the design of tools to easily program or migrate the code and to execute the applications on the computing infrastructures. Amongst the different paradigms for implementing distributed applications, the task-based programming has proven to be a suitable model. PyCOMPSs/COMPSs is a task-based framework which aims to ease the development and execution of applications for distributed infrastructures, such as Clusters and Clouds. A COMPSs application is composed of tasks, which are annotated methods. At execution time, the runtime builds a task graph that takes into account the data dependencies between tasks, and from this graph schedules and executes the tasks in the distributed infrastructure, exploiting the inherent parallelism and taking also care of the required data transfers between nodes. COMPSs is written in Java, and supports applications in Java, Python and C/C++. COMPSs has proven to improve the performance of the execution of the applications, achieving scalability while maintaining an easy programming model. COMPSs has been adopted by several user communities from different fields such as Life Science, Earth Science, Engineering belonging. It is daily used by BSC and RES users in Marenostrum and is also deployed in worldwide infrastructures such as the EGI Federated Cloud.


9. HPC User Portal: Job monitoring, made easy

Tripiana Montes, Carlos1 and Menes Rouco, Martín1

1 Barcelona Supercomputing Center

This poster presents the key features of the new user-oriented monitoring tool for HPC jobs at BSC-CNS, which is aimed to address the daily concerns and provide only the most relevant information to the users. This poster details the user interface and provides a small illustration of the underlying infrastructure. It is not intended as a technical poster, but as a use cases description.


10. HPC-Europa3: travel, learn, compute, network

HPC-Europa3 Consortium

HPC-Europa3 is a programme funded by Horizon2020, which offers grants to do international research visits for researchers from universities, institutes and companies using HPC technologies. Nine European leading HPC centres participate in this programme and provide computing resources and technical support to visitors.

HPC-Europa3 started in May 2017 and runs until April 2021, aiming to support 1220 international research visits through 16 competitive open calls. This poster provides detailed information about the programme and useful tips for applicants.


11. EPR simulation of Cu-zeolites

Fernández, Estefanía1, Moreno-González, Marta2, Moliner, Manuel1, Blasco, Teresa1, Boronat, Mercedes1 and Corma, Avelino1

1 Instituto de Tecnología Química (Universitat Politècnica de València – CSIC)

2 Department of Chemistry, The University of British Columbia, Canada

A combined theoretical – experimental study is presented, aiming to provide information about the location and coordination environment of the Cu2+ species involved in the selective reduction of NOx with NH3 catalyzed by Cu-zeolites. The experimental EPR spectra of the three molecular sieves most widely used in this reaction, namely Cu-SSZ-13, Cu-SAPO-34 and Cu-ZSM-5 are discussed, both in their hydrated state and after dehydration, along with the EPR spectra of the first two materials after NH3 adsorption, after NO addition, and in the presence of a NO/O2 mixture. An exhaustive computational study has been performed that includes geometry optimization and calculation of the EPR parameters of all the relevant systems involved in the NH3-SCR-NOx reaction. The influence of local geometry and Al/Si distribution in the zeolite framework on the EPR parameters and the most probable location of Cu2+ in each material are analyzed and the assignations of the EPR signals are discussed.

The reported results provide insight as to the location and geometric environment of Cu2+ in Cu-SSZ-13, Cu-SAPO-34 and Cu-ZSM-5 as well as on the nature of the species resulting from their interaction with H2O, NH3, NO and NO/O2. This information can help in the identification of the intermediate species formed during the NH3-SCR-NOx reaction and on the elucidation of the reaction mechanism, and may also help in the interpretation of the EPR spectra of Cu-zeolites in general. This is especially valuable given the few number of studies on the interpretation of paramagnetic signals using theoretical modelling.


12. A novel caspase-1 reaction mechanism. A theoretical study based in QM/MM potentials and the string method

Ramos-Guzman, Carlos1, Zinovjev, Kirill1 and Tuñón, Iñaki1

1 Universidad de Valencia

Caspase-1 is an enzyme that catalyzes the hydrolysis of the proinflammatory citokine Interleukin 1-beta into his active form and is involved in inflammatory and apoptotic processes. For this reason, a detailed molecular description of the caspase-1 mechanism has a great pharmacological interest. In spite of this, there are no clear experimental evidences that can support the mechanism proposed so far for the acylation step based in a mechanism previously reported for the papain family, another class of cysteine proteases.

We have performed a study using a Constant pH Molecular Dynamic Simulation (CpHMDS) in order to determine the most probable protonation state of Cys285 and His237 in the active site of the enzyme. We found that in the Michaelis complex these residues should be found in its neutral state. The mechanism accepted for the acylation step involves deprotonation of the nucleophilic cysteine by the δ-nitrogen of a close histidine. However, these residues are separated by more than 5 Å in the 29 available crystals in the Protein Data Bank for the caspase-1 enzyme, preventing the direct proton transfer between them. In contrast, using QM/MM hybrid potentials in combination with the string method to explore free energy surfaces, we found that Cys285 can be deprotonated by the oxygen in the carbonyl backbone of the aspartate of the peptide substrate, facilitating the formation of the carbon sulfur bond in the acylation process.