44,761 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
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
Cyclic motion and inversion of surface flow direction in a dense polymer brush under shear
Using molecular simulations, we study the properties of a polymer brush in
contact with an explicit solvent under Couette and Poiseuille flow. The solvent
is comprised of chemically identical chains. We present evidence that
individual, unentangled chains in the dense brush exhibit cyclic, tumbling
motion and non-Gaussian fluctuations of the molecular orientations similar to
the behaviour of isolated tethered chains in shear flow. The collective
molecular motion gives rise to an inversion of hydrodynamic flow direction in
the vicinity of the brush-coated surface. Utilising Couette and Poiseuille
flow, we investigate to what extend the effect of a brush-coated surface can be
described by a Navier slip condition.Comment: 6 pages, 6 figures, submitted for publicatio
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