A simple and efficient BEM implementation of quasistatic linear visco-elasticity

A simple, yet efficient procedure to solve quasistatic problems of special linear visco-elastic solids at small strains with equal rheological response in all tensorial components, utilizing boundary element method (BEM), is introduced. This procedure is based on the implicit discretisation in time (the so-called Rothe method) combined with a simple "algebraic" transformation of variables, leading to a numerically stable procedure (proved explicitly by discrete energy estimates), which can be easily implemented in a BEM code to solve initial-boundary value visco-elastic problems by using the Kelvin elastostatic fundamental solution only. It is worth mentioning that no inverse Laplace transform is required here. The formulation is straightforward for both 2D and 3D problems involving unilateral frictionless contact. Although the focus is to the simplest Kelvin-Voigt rheology, a generalization to Maxwell, Boltzmann, Jeffreys, and Burgers rheologies is proposed, discussed, and implemented in the BEM code too. A few 2D and 3D initial-boundary value problems, one of them with unilateral frictionless contact, are solved numerically

Saddles in the energy landscape: extensivity and thermodynamic formalism

We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system size, as well as several approximations for the properties of low-order saddles (i.e., those with only a few unstable directions). We then cast the canonical partition function in a saddle-explicit form and develop, for the first time, a rigorous energy landscape approach capable of reproducing trends observed in simulations, in particular the temperature dependence of the energy and fractional order of sampled saddles.Comment: 4 pages, 1 figur

Crowding of Polymer Coils and Demixing in Nanoparticle-Polymer Mixtures

The Asakura-Oosawa-Vrij (AOV) model of colloid-polymer mixtures idealizes nonadsorbing polymers as effective spheres that are fixed in size and impenetrable to hard particles. Real polymer coils, however, are intrinsically polydisperse in size (radius of gyration) and may be penetrated by smaller particles. Crowding by nanoparticles can affect the size distribution of polymer coils, thereby modifying effective depletion interactions and thermodynamic stability. To analyse the influence of crowding on polymer conformations and demixing phase behaviour, we adapt the AOV model to mixtures of nanoparticles and ideal, penetrable polymer coils that can vary in size. We perform Gibbs ensemble Monte Carlo simulations, including trial nanoparticle-polymer overlaps and variations in radius of gyration. Results are compared with predictions of free-volume theory. Simulation and theory consistently predict that ideal polymers are compressed by nanoparticles and that compressibility and penetrability stabilise nanoparticle-polymer mixtures.Comment: 18 pages, 4 figure

Coexistence and Criticality in Size-Asymmetric Hard-Core Electrolytes

Liquid-vapor coexistence curves and critical parameters for hard-core 1:1 electrolyte models with diameter ratios lambda = sigma_{-}/\sigma_{+}=1 to 5.7 have been studied by fine-discretization Monte Carlo methods. Normalizing via the length scale sigma_{+-}=(sigma_{+} + sigma_{-})/2 relevant for the low densities in question, both Tc* (=kB Tc sigma_{+-}/q^2 and rhoc* (= rhoc sigma _{+-}^{3}) decrease rapidly (from ~ 0.05 to 0.03 and 0.08 to 0.04, respectively) as lambda increases. These trends, which unequivocally contradict current theories, are closely mirrored by results for tightly tethered dipolar dimers (with Tc* lower by ~ 0-11% and rhoc* greater by 37-12%).Comment: 4 pages, 5 figure

Discretization Dependence of Criticality in Model Fluids: a Hard-core Electrolyte

Grand canonical simulations at various levels, $\zeta=5$-20, of fine- lattice discretization are reported for the near-critical 1:1 hard-core electrolyte or RPM. With the aid of finite-size scaling analyses it is shown convincingly that, contrary to recent suggestions, the universal critical behavior is independent of $\zeta$ (\grtsim 4); thus the continuum $(\zeta\to\infty)$ RPM exhibits Ising-type (as against classical, SAW, XY, etc.) criticality. A general consideration of lattice discretization provides effective extrapolation of the {\em intrinsically} erratic $\zeta$-dependence, yielding (\Tc^ {\ast},\rhoc^{\ast})\simeq (0.0493_{3},0.075) for the $\zeta=\infty$ RPM.Comment: 4 pages including 4 figure

An institutional perspective on information and communication technologies in governance

Information and Communication Technologies (ICTs) are becoming increasing relevant in policy making and governance activities. However, the broad effects of digital governance have not been adequately conceptualised; conflicting assumptions vary from rather optimistic accounts of empowered citizens to even completely dismissing the potential of engagement through technical means. This research attempts to reposition the impact of ICTs on policy making and political communities. Drawing from institutional studies, an integrated perspective is synthesised to guide case investigations in three main directions: (1) the way influences from the institutional environment are understood and balanced locally, (2) the co-evolution of institutional and technological configurations and (3) the dynamic response of institutional actors to the challenge of online engagement. The empirical part focuses on two different contexts (local government authorities and a trade union federation) that cover the holistic objective of this study. The findings inform on the extent to which ICTs are actually merging with existing governance structures. Both studies show that policy making is fundamentally different from other activities at the general intersection of Internet and politics. Citizens form online communities to organise ad hoc around single issue movements. However, this does not necessarily translate into sustainable and meaningful participation in formal politics. Hence, adapting institutional structures emerges as a complicated challenge beyond fitting technical means into existing engagement activities. On this basis, the thesis questions the extent to which policy making mechanisms are able to enact engagement from the grassroots, as for example encouraged by the social media collaboration philosophy. Implications for practice show how the alignment between new tools and the existing norms has the potential to identify paths of least resistance, and then exploit them to accomplish positives changes whose beneficial effects should not be taken for granted.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

Molecular structural order and anomalies in liquid silica

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure structural order, diffusivity, and thermodynamic properties. It is found that silica shares many trends recently reported for water [J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate densities, the distribution of local orientational order is bimodal. At fixed temperature, order parameter extrema occur upon compression: a maximum in orientational order followed by a minimum in translational order. Unlike water, however, silica's translational order parameter minimum is broad, and there is no range of thermodynamic conditions where both parameters are strictly coupled. Furthermore, the temperature-density regime where both structural order parameters decrease upon isothermal compression (the structurally anomalous regime) does not encompass the region of diffusivity anomalies, as was the case for water.Comment: 30 pages, 8 figure