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 $n^{-1/2}$ upon increasing the chain length $n$ while the critical temperature is predicted to reach an asymptotic finite temperature that is attained as $n^{-1/2}$. The predicted asymptotic finite critical temperature obtained from the RHNC and MSA versions of TPT1 is found to be in good agreement with the $\Theta$ 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