45,107 research outputs found
Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim's thermodynamic perturbation theory and computer simulations
We present an application of Wertheim's Thermodynamic Perturbation Theory
(TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones
monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean
Spherical approximation (MSA) integral equation theories to describe the
properties of the reference fluid. The equation of state, the density
dependence of the excess chemical potential, and the critical points of the
liquid--vapor transition are compared with simulation results and good
agreement is found. The RHNC version is somewhat more accurate, while the MSA
version has the advantage of being almost analytic. We analyze the scaling
behavior of the critical point of chain fluids according to TPT1 and find it to
reproduce the mean field exponents: The critical monomer density is predicted
to vanish as upon increasing the chain length while the critical
temperature is predicted to reach an asymptotic finite temperature that is
attained as . The predicted asymptotic finite critical temperature
obtained from the RHNC and MSA versions of TPT1 is found to be in good
agreement with the point of our polymer model as obtained from the
temperature dependence of the single chain conformations.Comment: to appear in J.Chem.Phy
The Landau gauge gluon and ghost propagators in 4D SU(3) gluodynamics in large lattice volumes
We present recent results of the Landau gauge gluon and ghost propagators in
SU(3) pure gauge theory at Wilson \beta=5.7 for lattice sizes up to 80^4
corresponding to physical volumes up to (13.2 fm)^4. In particular, we focus on
finite-volume and Gribov copy effects. We employ a gauge fixing method that
combines a simulated annealing algorithm with finalizing overrelaxation. We
find the gluon propagator for the largest volumes and at q^2 ~ 0.01 GeV^2 to
become flat. Although not excluded by our data, there is still no clear
indication of a gluon propagator tending towards zero in the zero-momentum
limit. New data for the ghost propagator are reported, too.Comment: 7 pages, 3 figures, poster presented at Lattice-2007, Regensburg,
July 30 - August 4, 2007, 1 figure replace
A new stellar mixing process operating below shell convection zones following off-center ignition
During most stages of stellar evolution the nuclear burning of lighter to
heavier elements results in a radial composition profile which is stabilizing
against buoyant acceleration, with light material residing above heavier
material. However, under some circumstances, such as off-center ignition, the
composition profile resulting from nuclear burning can be destabilizing, and
characterized by an outwardly increasing mean molecular weight. The potential
for instabilities under these circumstances, and the consequences that they may
have on stellar structural evolution, remain largely unexplored. In this paper
we study the development and evolution of instabilities associated with
unstable composition gradients in regions which are initially stable according
to linear Schwarzschild and Ledoux criteria. In particular, we explore the
mixing taking place under various conditions with multi-dimensional
hydrodynamic convection models based on stellar evolutionary calculations of
the core helium flash in a 1.25 \Msun star, the core carbon flash in a
9.3\,\Msun star, and of oxygen shell burning in a star with a mass of
23\,\Msun. The results of our simulations reveal a mixing process associated
with regions having outwardly increasing mean molecular weight that reside
below convection zones. The mixing is not due to overshooting from the
convection zone, nor is it due directly to thermohaline mixing which operates
on a timescale several orders of magnitude larger than the simulated flows.
Instead, the mixing appears to be due to the presence of a wave field induced
in the stable layers residing beneath the convection zone which enhances the
mixing rate by many orders of magnitude and allows a thermohaline type mixing
process to operate on a dynamical, rather than thermal, timescale. We discuss
our results in terms of related laboratory phenomena and associated theoretical
developments.Comment: accepted for publication in Astrophysical Journal, 9 pages, 8 figure
Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems
The properties of polymer liquids on hard and soft substrates are
investigated by molecular dynamics simulation of a coarse-grained bead-spring
model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft,
coarse-grained polymer model. Hard, corrugated substrates are modelled by an
FCC Lennard-Jones solid while polymer brushes are investigated as a
prototypical example of a soft, deformable surface. From the molecular
simulation we extract the coarse-grained parameters that characterise the
equilibrium and flow properties of the liquid in contact with the substrate:
the surface and interface tensions, and the parameters of the hydrodynamic
boundary condition. The so-determined parameters enter a continuum description
like the Stokes equation or the lubrication approximation.Comment: 41 pages, 13 figure
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