Static and dynamic heterogeneities in a model for irreversible gelation

We study the structure and the dynamics in the formation of irreversible gels by means of molecular dynamics simulation of a model system where the gelation transition is due to the random percolation of permanent bonds between neighboring particles. We analyze the heterogeneities of the dynamics in terms of the fluctuations of the intermediate scattering functions: In the sol phase close to the percolation threshold, we find that this dynamical susceptibility increases with the time until it reaches a plateau. At the gelation threshold this plateau scales as a function of the wave vector $k$ as $k^{\eta -2}$, with $\eta$ being related to the decay of the percolation pair connectedness function. At the lowest wave vector, approaching the gelation threshold it diverges with the same exponent $\gamma$ as the mean cluster size. These findings suggest an alternative way of measuring critical exponents in a system undergoing chemical gelation.Comment: 4 pages, 4 figure

Columnar and lamellar phases in attractive colloidal systems

In colloidal suspensions, the competition between attractive and repulsive interactions gives rise to a rich and complex phenomenology. Here, we study the equilibrium phase diagram of a model system using a DLVO interaction potential by means of molecular dynamics simulations and a thermodynamical approach. As a result, we find tubular and lamellar phases at low volume fraction. Such phases, extremely relevant for designing new materials, may be not easily observed in the experiments because of the long relaxation times and the presence of defects.Comment: 5 pages, 5 figure

Analysis of the results of the Washington County District 15 elementary school vision screening program: The Abbo study (volume I)

Analysis of the results of the Washington County District 15 elementary school vision screening program: The Abbo study (volume I

Analysis of the results of the Washington County District 15 elementary school vision screening program: The Abbo study (volume II)

Analysis of the results of the Washington County District 15 elementary school vision screening program: The Abbo study (volume II

Optimally robust shortcuts to population inversion in two-level quantum systems

We examine the stability versus different types of perturbations of recently proposed shortcuts-to-adiabaticity to speed up the population inversion of a two-level quantum system. We find optimally robust processes using invariant based engineering of the Hamiltonian. Amplitude noise and systematic errors require different optimal protocols.Comment: 17 pages, 7 figure

Separating the BL Lac and Cluster X-ray Emissions in Abell 689 with Chandra

We present the results of a Chandra observation of the galaxy cluster Abell 689 (z=0.279). Abell 689 is one of the most luminous clusters detected in the ROSAT All Sky Survey (RASS), but was flagged as possibly including significant point source contamination. The small PSF of the Chandra telescope allows us to confirm this and separate the point source from the extended cluster X-ray emission. For the cluster we determine a bolometric luminosity of L_{bol}=(3.3+/-0.3)x10^{44} erg s-1 and a temperature of kT=5.1^{+2.2}_{-1.3} keV when including a physically motivated background model. We compare our measured luminosity for A689 to that quoted in the Rosat All Sky Survey (RASS) and find L_{0.1-2.4,keV}=2.8x10^{44} erg s-1, a value \sim10 times lower than the ROSAT measurement. Our analysis of the point source shows evidence for significant pileup, with a pile-up fraction of ~60%. SDSS spectra and HST images lead us to the conclusion that the point source within Abell 689 is a BL Lac object. Using radio and optical observations from the VLA and HST archives, we determine {\alpha}_{ro}=0.50, {\alpha}_{ox}=0.77 and {\alpha}_{rx}=0.58 for the BL Lac, which would classify it as being of 'High-energy peak BL Lac' (HBL) type. Spectra extracted of A689 show a hard X-ray excess at energies above 6 keV that we interpret as inverse Compton emission from aged electrons that may have been transported into the cluster from the BL Lac.Comment: 11 pages, 15 figures, MNRAS in pres

Viscoelasticity near the gel-point: a molecular dynamics study

We report on extensive molecular dynamics simulations on systems of soft spheres of functionality f, i.e. particles that are capable of bonding irreversibly with a maximum of f other particles. These bonds are randomly distributed throughout the system and imposed with probability p. At a critical concentration of bonds, p_c approximately equal to 0.2488 for f=6, a gel is formed and the shear viscosity \eta diverges according to \eta ~ (p_c-p)^{-s}. We find s is approximately 0.7 in agreement with some experiments and with a recent theoretical prediction based on Rouse dynamics of phantom chains. The diffusion constant decreases as the gel point is approached but does not display a well-defined power law.Comment: 4 pages, 4 figure

Refactoring GrPPI:Generic Refactoring for Generic Parallelism in C++

Funding: EU Horizon 2020 project, TeamPlay (https://www.teamplay-xh2020.eu), Grant Number 779882, UK EPSRC Discovery, grant number EP/P020631/1, and Madrid Regional Government, CABAHLA-CM (ConvergenciA Big dAta-Hpc: de Los sensores a las Aplicaciones) Grant Number S2018/TCS-4423.The Generic Reusable Parallel Pattern Interface (GrPPI) is a very useful abstraction over different parallel pattern libraries, allowing the programmer to write generic patterned parallel code that can easily be compiled to different backends such as FastFlow, OpenMP, Intel TBB and C++ threads. However, rewriting legacy code to use GrPPI still involves code transformations that can be highly non-trivial, especially for programmers who are not experts in parallelism. This paper describes software refactorings to semi-automatically introduce instances of GrPPI patterns into sequential C++ code, as well as safety checking static analysis mechanisms which verify that introducing patterns into the code does not introduce concurrency-related bugs such as race conditions. We demonstrate the refactorings and safety-checking mechanisms on four simple benchmark applications, showing that we are able to obtain, with little effort, GrPPI-based parallel versions that accomplish good speedups (comparable to those of manually-produced parallel versions) using different pattern backends.Publisher PDFPeer reviewe

DADA: data assimilation for the detection and attribution of weather and climate-related events

A new nudging method for data assimilation, delay‐coordinate nudging, is presented. Delay‐coordinate nudging makes explicit use of present and past observations in the formulation of the forcing driving the model evolution at each time step. Numerical experiments with a low‐order chaotic system show that the new method systematically outperforms standard nudging in different model and observational scenarios, also when using an unoptimized formulation of the delay‐nudging coefficients. A connection between the optimal delay and the dominant Lyapunov exponent of the dynamics is found based on heuristic arguments and is confirmed by the numerical results, providing a guideline for the practical implementation of the algorithm. Delay‐coordinate nudging preserves the easiness of implementation, the intuitive functioning and the reduced computational cost of the standard nudging, making it a potential alternative especially in the field of seasonal‐to‐decadal predictions with large Earth system models that limit the use of more sophisticated data assimilation procedures

Influence of Nanoparticle Size and Shape on Oligomer Formation of an Amyloidogenic Peptide

Understanding the influence of macromolecular crowding and nanoparticles on the formation of in-register $\beta$-sheets, the primary structural component of amyloid fibrils, is a first step towards describing \emph{in vivo} protein aggregation and interactions between synthetic materials and proteins. Using all atom molecular simulations in implicit solvent we illustrate the effects of nanoparticle size, shape, and volume fraction on oligomer formation of an amyloidogenic peptide from the transthyretin protein. Surprisingly, we find that inert spherical crowding particles destabilize in-register $\beta$-sheets formed by dimers while stabilizing $\beta$-sheets comprised of trimers and tetramers. As the radius of the nanoparticle increases crowding effects decrease, implying smaller crowding particles have the largest influence on the earliest amyloid species. We explain these results using a theory based on the depletion effect. Finally, we show that spherocylindrical crowders destabilize the ordered $\beta$-sheet dimer to a greater extent than spherical crowders, which underscores the influence of nanoparticle shape on protein aggregation