Collective dynamic properties in simple crystals: Influence of the structural disorder

Collective dynamic properties in Lennard-Jones crystals are investigated by molecular dynamics simulation. The study is focused on properties such as the dynamic structure factors, the longitudinal and transverse currents and the density of states. The influence on these properties of the structural disorder is analyzed by comparing the results for one-component crystals with those for liquids and supercooled liquids at analogous conditions. The effects of species-disorder on the collective properties of binary crystals are also discussed.

Algebraic decay of velocity fluctuations in a confined fluid

Computer simulations of a colloidal particle suspended in a fluid confined by rigid walls show that, at long times, the velocity correlation function decays with a negative algebraic tail. The exponent depends on the confining geometry, rather than the spatial dimensionality. We can account for the tail by using a simple mode-coupling theory which exploits the fact that the sound wave generated by a moving particle becomes diffusive.

Computer simulation study of liquid lithium at 470 and 843 K

Both structural and dynamical properties of 7Li at 470 and 843 K are studied by molecular dynamics simulation and the results are comapred with the available experimental data. Two effective interatomic potentials are used, i.e., a potential derived from the Ashcroft pseudopotential [Phys. Lett. 23, 48 (1966)] and a recently proposed potential deduced from the neutral pseudoatom method [J. Phys.: Condens. Matter 5, 4283 (1993)]. Although the shape of the two potential functions is very different, the majority of the properties calculated from them are very similar. The differences among the results using the two interaction models are carefully discussed.

Self-dynamic structure factor of dense liquids: Theory and simulation

The self-intermediate dynamic structure factor Fs(k,t) of liquid lithium near the melting temperature is calculated by molecular dynamics. The results are compared with the predictions of several theoretical approaches, paying special attention to the Lovesey model and the Wahnstrm and Sjgren mode-coupling theory. To this end the results for the Fs(k,t) second memory function predicted by both models are compared with the ones calculated from the simulations.

Random mixtures with orientational order, and the anisotropic resistivity tensor of high Tc superconductors

By generalizing effective-medium theory to the case of orientationally ordered but positionally disordered two component mixtures, it is shown that the anisotropic dielectric tensor of oxide superconductors can be extracted from microwave measurements on oriented crystallites of YBa2Cu3O7¿x embedded in epoxy. Surprisingly, this technique appears to be the only one which can access the resistivity perpendicular to the copper¿oxide planes in crystallites that are too small for depositing electrodes. This possibility arises in part because the real part of the dielectric constant of oxide superconductors has a large magnitude. The validity of the effective-medium approach for orientationally ordered mixtures is corroborated by simulations on two¿dimensional anisotropic random resistor networks. Analysis of the experimental data suggests that the zero-temperature limit of the finite frequency resistivity does not vanish along the c axis, a result which would simply the existence of states at the Fermi surface, even in the superconducting state

Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization.

The liquid-liquid critical point scenario of water hypothesizes the existence of two metastable liq- uid phases low-density liquid (LDL) and high-density liquid (HDL) deep within the supercooled region. The hypothesis originates from computer simulations of the ST2 water model, but the stabil- ity of the LDL phase with respect to the crystal is still being debated. We simulate supercooled ST2 water at constant pressure, constant temperature, and constant number of molecules N for N ≤ 729 and times up to 1 μs. We observe clear differences between the two liquids, both structural and dynamical. Using several methods, including finite-size scaling, we confirm the presence of a liquid-liquid phase transition ending in a critical point. We find that the LDL is stable with respect to the crystal in 98% of our runs (we perform 372 runs for LDL or LDL-like states), and in 100% of our runs for the two largest system sizes (N = 512 and 729, for which we perform 136 runs for LDL or LDL-like states). In all these runs, tiny crystallites grow and then melt within 1 μs. Only for N ≤ 343 we observe six events (over 236 runs for LDL or LDL-like states) of spontaneous crystal- lization after crystallites reach an estimated critical size of about 70 ± 10 molecules.

Diffusive transport properties in monovalent and divalent metal-ion halide melts: A computer simulation study

Self- and cross-velocity correlation functions and related transport coefficients of molten salts are studied by molecular-dynamics simulation. Six representative systems are considered, i.e., NaCl and KCl alkali halides, CuCl and CuBr noble-metal halides, and SrCl2 and ZnCl2 divalent metal-ion halides. Computer simulation results are compared with experimental self-diffusion coefficients and electrical conductivities. Special attention is paid to dynamic cross correlations and their dependence on the Coulomb interactions as well as on the size and mass differences between anions and cations.

The maximun and the addition of assigment games

[cat] En el context dels mercats a dues bandes, considerem, en primer lloc, que els jugadors poden escollir on dur a terme les seves transaccions. Mostrem que el joc corresponent a aquesta situació, que es representa pel màxim d’un conjunt finit de jocs d’assignació, pot ser un joc no equilibrat. Aleshores proporcionem condicions per a l’equilibri del joc i, per aquest cas, analitzem algunes propietats del core del joc. En segon lloc, considerem que els jugadors poden fer transaccions en diversos mercats simultàniament i, llavors, sumar els guanys obtinguts. El joc corresponent, representat per la suma d’un conjunt finit de jocs d’assignació, és equilibrat. A més a més, sota certes condicions, la suma dels cores dels dos jocs d’assignació coincideix amb el core del joc suma.

Dominància i ocupació de l'espai en grups de primats no-humans: un model basat en conducta adaptativa

L'estructura jeràrquica és una de les característiques fonamentals de les societats de primats, que condiciona en gran mesura el comportament dels individus que conviuen al grup, però quines lleis regeixen la formació i l'estructura d'aquestes jerarquies?, per què en determinats grups els subjectes més dominants se situen al centre del grup i en altres de la mateixa espècie no? En el camp de la conducta animal s"han proposat múltiples hipòtesis però cap totalment satisfactòria, ja que a causa de les múltiples variables que hi influeixen és difícil desenvolupar una teoria que expliqui tota la complexitat que s"observa empíricament. La nostra proposta d"estudi es basa en l"enfocament de la modelització de la conducta adaptativa, la qual ens permet, mitjançant la simulació informàtica, implementar moltes de les variables que autors com Gust (1995), Koenig (2001) i Barta & Giraldeau (1998) han considerat importants per a l"estructura de formacions jeràrquiques en primats. Seguint el model proposat per Hemelrijk (1998), hem programat un simulador basat en agents, en el qual les regles de conducta implementades fan emergir estructures jeràrquiques complexes. En una primera fase de la investigació, que es desenvolupa en el present article, hem replicat els estudis de Hemelrijk (1996). Com els nostres resultats coincideixen amb els obtinguts per Hemelrijk, en posteriors treballs implementarem noves variables al nostre model.

Spatial behavior in groups: an agent-based approach

We present an agent-based model with the aim of studying how macro-level dynamics of spatial distances among interacting individuals in a closed space emerge from micro-level dyadic and local interactions. Our agents moved on a lattice (referred to as a room) using a model implemented in a computer program called P-Space in order to minimize their dissatisfaction, defined as a function of the discrepancy between the real distance and the ideal, or desired, distance between agents. Ideal distances evolved in accordance with the agent's personal and social space, which changed throughout the dynamics of the interactions among the agents. In the first set of simulations we studied the effects of the parameters of the function that generated ideal distances, and in a second set we explored how group macrolevel behavior depended on model parameters and other variables. We learned that certain parameter values yielded consistent patterns in the agents' personal and social spaces, which in turn led to avoidance and approaching behaviors in the agents. We also found that the spatial behavior of the group of agents as a whole was influenced by the values of the model parameters, as well as by other variables such as the number of agents. Our work demonstrates that the bottom-up approach is a useful way of explaining macro-level spatial behavior. The proposed model is also shown to be a powerful tool for simulating the spatial behavior of groups of interacting individuals.

Sistema de evaluación para la toma decisión en la modificación de una estación de tren via simulación informática

Proyecto centrado en la simulación informática de modelos para la creación y modificaciones de una línea de ferrocarriles (tanto de paradas, intercambiadores como las infraestructura que los componen). Se utiliza Anylogic ya que cumple con los requisitos que se necesitan para la realización del modelo en realización prestaciones-precio, además, nos permite la importación y exportación de los datos para la generación de las entradas y estudio de las salidas.

Short-time dynamics of colloidal suspensions in confined geometries

We analyze the short-time dynamical behavior of a colloidal suspension in a confined geometry. We analyze the relevant dynamical response of the solvent, and derive the temporal behavior of the velocity autocorrelation function, which exhibits an asymptotic negative algebraic decay. We are able to compare quantitatively with theoretical expressions, and analyze the effects of confinement on the diffusive behavior of the suspension.

Anàlisi d’un incendi en una nau industrial a Gavà. Conclusions per a l’aplicació del (RSCIEI) en naus de tipus A en horitzontal

1. SINISTRE D’UNA NAU INDÚSTRIAL A GAVÀ 2. ANÀLISI DE SINISTRES DE PÒRTICS ENTRE MITGERES 3. CONTROL DE LA FALLADA DE LES ESTRUCTURES AMB MESURES PASSIVES 3.1 Definició del model simulats 3.2 Paràmetres de càlcul amb OZONE 3.3 Corbes d’incendi resultants del model de zones 1D 3.4 Control tèrmic de l’estructura amb sistemes de ventilació 3.5 Control tèrmic de l’estructura amb aïllament 3.6 Taula de resultats 3.7 Conclusions 1D 4. SIMULACIÓ DELS INCENDIS AMB FIRE DYNAMICS SIMULATOR

A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study

In this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and neutral functional groups in equilibrium with explicit ions modelled in the context of the primitive model. The parameters of the simulation model were tuned and checked by comparison with experimental titrations of carboxylated latex particles in the presence of different ionic strengths of monovalent ions. The titration of these particles was analysed by calculating the degree of dissociation of the latex functional groups vs. pH curves at different background salt concentrations. As the charge of the titrated surface changes during the simulation, a procedure to keep the electroneutrality of the system is required. Here, two approaches are used with the choice depending on the ion selected to maintain electroneutrality: counterion or coion procedures. We compare and discuss the difference between the procedures. The simulations also provided a microscopic description of the electrostatic double layer (EDL) structure as a function of p H and ionic strength. The results allow us to quantify the effect of the size of the background salt ions and of the surface functional groups on the degree of dissociation. The non-homogeneous structure of the EDL was revealed by plotting the counterion density profiles around charged and neutral surface functional groups.

Tractament de dades i geolocalització: proper bus Barcelona

Desenvolupament d'una aplicació per a mòbils Android que permeti conèixer les parades de bus més properes i el temps que falta perquè arribi cada línia de bus, mitjançant la geolocalització de l'usuari, un mapa de parades o un codi QR. Obtenció i tractament de les dades de parades i línies, així com obtenció en temps real de les properes arribades mitjançant "web scraping" (simulació de navegació d'un usuari per extreure dades dels webs) de les pàgines dels operadors.