Cation composition effects on oxide conductivity in the Zr_2Y_2O_7-Y_3NbO_7 system

Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties to the degree of lattice disorder. Across the composition range, this system retains a disordered fluorite crystal structure and the vacancy concentration is constant. The observed trends of decreasing conductivity and increasing disorder with increasing Nb5+ content were reproduced in simulations with the cations randomly assigned to positions on the cation sublattice. The trends were traced to the influences of the cation charges and relative sizes and their effect on vacancy ordering by carrying out additional calculations in which, for example, the charges of the cations were equalised. The simulations did not, however, reproduce all the observed properties, particularly for Y3NbO7. Its conductivity was significantly overestimated and prominent diffuse scattering features observed in small area electron diffraction studies were not always reproduced. Consideration of these deficiencies led to a preliminary attempt to characterise the consequence of partially ordering the cations on their lattice, which significantly affects the propensity for vacancy ordering. The extent and consequences of cation ordering seem to be much less pronounced on the Zr2Y2O7 side of the composition range.Comment: 22 pages, 8 figures, submitted to Journal of Physics: Condensed Matte

L-Convex Polyominoes are Recognizable in Real Time by 2D Cellular Automata

A polyomino is said to be L-convex if any two of its cells are connected by a 4-connected inner path that changes direction at most once. The 2-dimensional language representing such polyominoes has been recently proved to be recognizable by tiling systems by S. Brocchi, A. Frosini, R. Pinzani and S. Rinaldi. In an attempt to compare recognition power of tiling systems and cellular automata, we have proved that this language can be recognized by 2-dimensional cellular automata working on the von Neumann neighborhood in real time. Although the construction uses a characterization of L-convex polyominoes that is similar to the one used for tiling systems, the real time constraint which has no equivalent in terms of tilings requires the use of techniques that are specific to cellular automata

Spectral properties of quantum NN-body systems versus chaotic properties of their mean field approximations

We present numerical evidence that in a system of interacting bosons there exists a correspondence between the spectral properties of the exact quantum Hamiltonian and the dynamical chaos of the associated mean field evolution. This correspondence, analogous to the usual quantum-classical correspondence, is related to the formal parallel between the second quantization of the mean field, which generates the exact dynamics of the quantum $N$-body system, and the first quantization of classical canonical coordinates. The limit of infinite density and the thermodynamic limit are then briefly discussed.Comment: 15 pages RevTeX, 11 postscript figures included with psfig, uuencoded gz-compressed .tar fil

TOWARDS FULLY AUTOMATED DIGITAL ALIBIS WITH SOCIAL INTERACTION

Digital traces found on local hard drives as a result of online activities have become very valuable in reconstructing events in digital forensic investigations. This paper demonstrates that forged alibis can be created for online activities and social interactions. In particular, a novel, automated framework is presented that uses social interactions to create false digital alibis. The framework simulates user activity and supports communications via email as well as instant messaging using a chatbot. The framework is evaluated by extracting forensic artifacts and comparing them with the results obtained from a human user study

Phase transition in the Jarzynski estimator of free energy differences

The transition between a regime in which thermodynamic relations apply only to ensembles of small systems coupled to a large environment and a regime in which they can be used to characterize individual macroscopic systems is analyzed in terms of the change in behavior of the Jarzynski estimator of equilibrium free energy differences from nonequilibrium work measurements. Given a fixed number of measurements, the Jarzynski estimator is unbiased for sufficiently small systems. In these systems, the directionality of time is poorly defined and configurations that dominate the empirical average, but which are in fact typical of the reverse process, are sufficiently well sampled. As the system size increases the arrow of time becomes better defined. The dominant atypical fluctuations become rare and eventually cannot be sampled with the limited resources that are available. Asymptotically, only typical work values are measured. The Jarzynski estimator becomes maximally biased and approaches the exponential of minus the average work, which is the result that is expected from standard macroscopic thermodynamics. In the proper scaling limit, this regime change can be described in terms of a phase transition in variants of the random energy model (REM). This correspondence is explicitly demonstrated in several examples of physical interest: near-equilibrium processes in which the work distribution is Gaussian, the sudden compression of an ideal gas and adiabatic quasi-static volume changes in a dilute real gas.Comment: 29 pages, 5 figures, accepted for publication in Physical Review E (2012

Immune control of HIV-1 infection after therapy interruption: immediate versus deferred antiretroviral therapy

Abstract Background The optimal stage for initiating antiretroviral therapies in HIV-1 bearing patients is still a matter of debate. Methods We present computer simulations of HIV-1 infection aimed at identifying the pro et contra of immediate as compared to deferred Highly Active Antiretroviral Therapy (HAART). Results Our simulations highlight that a prompt specific CD8+ cytotoxic T lymphocytes response is detected when therapy is delayed. Compared to very early initiation of HAART, in deferred treated patients CD8+ T cells manage to mediate the decline of viremia in a shorter time and, at interruption of therapy, the virus experiences a stronger immune pressure. We also observe, however, that the immunological effects of the therapy fade with time in both therapeutic regimens. Thus, within one year from discontinuation, viral burden recovers to the value at which it would level off in the absence of therapy. In summary, simulations show that immediate therapy does not prolong the disease-free period and does not confer a survival benefit when compared to treatment started during the chronic infection phase. Conclusion Our conclusion is that, since there is no therapy to date that guarantees life-long protection, deferral of therapy should be preferred in order to minimize the risk of adverse effects, the occurrence of drug resistances and the costs of treatment.</p

Chaos in effective classical and quantum dynamics

We investigate the dynamics of classical and quantum N-component phi^4 oscillators in the presence of an external field. In the large N limit the effective dynamics is described by two-degree-of-freedom classical Hamiltonian systems. In the classical model we observe chaotic orbits for any value of the external field, while in the quantum case chaos is strongly suppressed. A simple explanation of this behaviour is found in the change in the structure of the orbits induced by quantum corrections. Consistently with Heisenberg's principle, quantum fluctuations are forced away from zero, removing in the effective quantum dynamics a hyperbolic fixed point that is a major source of chaos in the classical model.Comment: 6 pages, RevTeX, 5 figures, uses psfig, changed indroduction and conclusions, added reference

Novel Results on the Number of Runs of the Burrows-Wheeler-Transform

The Burrows-Wheeler-Transform (BWT), a reversible string transformation, is one of the fundamental components of many current data structures in string processing. It is central in data compression, as well as in efficient query algorithms for sequence data, such as webpages, genomic and other biological sequences, or indeed any textual data. The BWT lends itself well to compression because its number of equal-letter-runs (usually referred to as $r$) is often considerably lower than that of the original string; in particular, it is well suited for strings with many repeated factors. In fact, much attention has been paid to the $r$ parameter as measure of repetitiveness, especially to evaluate the performance in terms of both space and time of compressed indexing data structures. In this paper, we investigate $\rho(v)$, the ratio of $r$ and of the number of runs of the BWT of the reverse of $v$. Kempa and Kociumaka [FOCS 2020] gave the first non-trivial upper bound as $\rho(v) = O(\log^2(n))$, for any string $v$ of length $n$. However, nothing is known about the tightness of this upper bound. We present infinite families of binary strings for which $\rho(v) = \Theta(\log n)$ holds, thus giving the first non-trivial lower bound on $\rho(n)$, the maximum over all strings of length $n$. Our results suggest that $r$ is not an ideal measure of the repetitiveness of the string, since the number of repeated factors is invariant between the string and its reverse. We believe that there is a more intricate relationship between the number of runs of the BWT and the string's combinatorial properties.Comment: 14 pages, 2 figue