908 research outputs found
Phase Equilibria of Lattice Polymers from Histogram Reweighting Monte Carlo Simulations
Histogram-reweighting Monte Carlo simulations were used to obtain polymer /
solvent phase diagrams for lattice homopolymers of chain lengths up to r=1000
monomers. The simulation technique was based on performing a series of grand
canonical Monte Carlo calculations for a small number of state points and
combining the results to obtain the phase behavior of a system over a range of
temperatures and densities. Critical parameters were determined from
mixed-field finite-size scaling concepts by matching the order parameter
distribution near the critical point to the distribution for the
three-dimensional Ising universality class. Calculations for the simple cubic
lattice (coordination number z=6) and for a high coordination number version of
the same lattice (z=26) were performed for chain lengths significantly longer
than in previous simulation studies. The critical temperature was found to
scale with chain length following the Flory-Huggins functional form. For the
z=6 lattice, the extrapolated infinite chain length critical temperature is
3.70+-0.01, in excellent agreement with previous calculations of the
temperature at which the osmotic second virial coefficient is zero and the mean
end-to-end distance proportional to the number of bonds. This confirms that the
three alternative definitions of the Theta-temperature are equivalent in the
limit of long chains. The critical volume fraction scales with chain length
with an exponent equal to 0.38+-0.01, in agreement with experimental data but
in disagreement with polymer solution theories. The width of the coexistence
curve prefactor was tentatively found to scale with chain length with an
exponent of 0.20+-0.03 for z = 6 and 0.22+-0.03 for z = 26. These values are
near the lower range of values obtained from experimental data.Comment: 23 pages, including 7 figure
An improved Monte Carlo method for direct calculation of the density of states
We present an efficient Monte Carlo algorithm for determining the density of
states which is based on the statistics of transition probabilities between
states. By measuring the infinite temperature transition probabilities--that
is, the probabilities associated with move proposal only--we are able to
extract excellent estimates of the density of states. When this estimator is
used in conjunction with a Wang-Landau sampling scheme [F. Wang and D. P.
Landau, Phys. Rev. Lett. 86, 2050 (2001)], we quickly achieve uniform sampling
of macrostates (e.g., energies) and systematically refine the calculated
density of states. This approach requires only potential energy evaluations,
continues to improve the statistical quality of its results as the simulation
time is extended, and is applicable to both lattice and continuum systems. We
test the algorithm on the Lennard-Jones liquid and demonstrate good statistical
convergence properties.Comment: 7 pages, 4 figures. to appear in Journal of Chemical Physic
Recommended from our members
Exploring the democratic potential of online social networking: The scope and limitations of e-participation
Copyright © 2012 by the Association for Information Systems.The availability and promise of social networking technologies with their perceived open philosophy has increasingly inspired citizens around the world to participate in political activity on the Web. Recent examples range from opposing public policies, such as government funding cuts, to organizing revolutionary social movements, such as those in the Middle East and North Africa. Although online spaces create remarkable opportunities for various forms of political action, there are concerns over the power of existing institutions to control and even censor such interaction spaces. The objective of this article is to draw together different insights on the online engagement phenomenon, highlighting both its potential and limitations as a mechanism for fostering democratic debate and influencing policy making. We examine recent examples from Europe, the Middle East and Latin America. Finally, we summarize the implications of our work and outline directions for further research
Universality class of criticality in the restricted primitive model electrolyte
The 1:1 equisized hard-sphere electrolyte or restricted primitive model has
been simulated via grand-canonical fine-discretization Monte Carlo. Newly
devised unbiased finite-size extrapolation methods using temperature-density,
(T, rho), loci of inflections, Q = ^2/ maxima, canonical and C_V
criticality, yield estimates of (T_c, rho_c) to +- (0.04, 3)%. Extrapolated
exponents and Q-ratio are (gamma, nu, Q_c) = [1.24(3), 0.63(3); 0.624(2)] which
support Ising (n = 1) behavior with (1.23_9, 0.630_3; 0.623_6), but exclude
classical, XY (n = 2), SAW (n = 0), and n = 1 criticality with potentials
phi(r)>Phi/r^{4.9} when r \to \infty
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
Phase diagrams in the lattice RPM model: from order-disorder to gas-liquid phase transition
The phase behavior of the lattice restricted primitive model (RPM) for ionic
systems with additional short-range nearest neighbor (nn) repulsive
interactions has been studied by grand canonical Monte Carlo simulations. We
obtain a rich phase behavior as the nn strength is varied. In particular, the
phase diagram is very similar to the continuum RPM model for high nn strength.
Specifically, we have found both gas-liquid phase separation, with associated
Ising critical point, and first-order liquid-solid transition. We discuss how
the line of continuous order-disorder transitions present for the low nn
strength changes into the continuum-space behavior as one increases the nn
strength and compare our findings with recent theoretical results by Ciach and
Stell [Phys. Rev. Lett. {\bf 91}, 060601 (2003)].Comment: 7 pages, 10 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
Extreme Events in Resonant Radiation from Three-dimensional Light Bullets
We report measurements that show extreme events in the statistics of resonant
radiation emitted from spatiotemporal light bullets. We trace the origin of
these extreme events back to instabilities leading to steep gradients in the
temporal profile of the intense light bullet that occur during the initial
collapse dynamics. Numerical simulations reproduce the extreme valued
statistics of the resonant radiation which are found to be intrinsically linked
to the simultaneous occurrence of both temporal and spatial self-focusing
dynamics. Small fluctuations in both the input energy and in the spatial phase
curvature explain the observed extreme behaviour.Comment: 5 pages, 5 figures, submitte
USING GIS AND EARTHQUAKE SCENARIOS FOR THE ASSESSMENT OF EMERGENCY RESPONSE IN CASE OF A STRONG EARTHQUAKE. AN APPLICATION IN THE URBAN AREA OF THESSALONIKI, GREECE
The aim of this paper, which is part of the M.Sc Thesis of the first author, is an initial attempt for the assessment of the emergency response through the road network of the Urban Area of Thessaloniki (UAT) after a strong earthquake. The areas of the road network that are to become inaccessible either due to partial collapse of buildings or due to destruction of the road axes by rupture zones, are detected. The inaccessible parts are determined for the cases of three earthquake scenarios using the values of the Peak Ground Acceleration (PGA), which were calculated for about 6000 points over the UAT, as well as spatial overlay tools of a GIS. In the end, by applying network analysis and according to the situation of the network after the earthquake, the possibility of movement of the fire engines and ambulances was studied and least cost routes from ambulance stations to UAT hospitals were tracked
XY Spin Fluid in an External Magnetic Field
A method of integral equations is developed to study inhomogeneous fluids
with planar spins in an external field. As a result, the calculations for these
systems appear to be no more difficult than those for ordinary homogeneous
liquids. The approach proposed is applied to the ferromagnetic XY spin fluid in
a magnetic field using a soft mean spherical closure and the Born-Green-Yvon
equation. This provides an accurate reproduction of the complicated phase
diagram behavior obtained by cumbersome Gibbs ensemble simulation and multiple
histogram reweighting techniques.Comment: 4 pages, 3 figures, submitted to Phys. Rev. Let
- âŠ