820 research outputs found
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
Universality of Ionic Criticality: Size- and Charge-Asymmetric Electrolytes
Grand canonical simulations designed to resolve critical universality classes
are reported for :1 hard-core electrolyte models with diameter ratios
. For Ising-type behavior prevails.
Unbiased estimates of are within 1% of previous (biased)
estimates but the critical densities are 5 % lower. Ising character is
also established for the 2:1 and 3:1 equisized models, along with critical
amplitudes and improved estimates. For , however, strong
finite-size effects reduce the confidence level although classical and O criticality are excluded.Comment: 4 pages, 3 figure
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
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
Fluid Coexistence close to Criticality: Scaling Algorithms for Precise Simulation
A novel algorithm is presented that yields precise estimates of coexisting
liquid and gas densities, , from grand canonical Monte Carlo
simulations of model fluids near criticality. The algorithm utilizes data for
the isothermal minima of the moment ratio in boxes, where
. When the minima, , tend to zero while their locations, , approach and . Finite-size scaling
relates the ratio {\boldmath } {\em universally} to
, where
is the desired width of the
coexistence curve. Utilizing the exact limiting form, the
corresponding scaling function can be generated in recursive steps by fitting
overlapping data for three or more box sizes, , , , .
Starting at a sufficiently far below and suitably
choosing intervals 0 yields
and precisely locates
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
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