14,770 research outputs found
Gaussian approximation for finitely extensible bead-spring chains with hydrodynamic interaction
The Gaussian Approximation, proposed originally by Ottinger [J. Chem. Phys.,
90 (1) : 463-473, 1989] to account for the influence of fluctuations in
hydrodynamic interactions in Rouse chains, is adapted here to derive a new
mean-field approximation for the FENE spring force. This "FENE-PG" force law
approximately accounts for spring-force fluctuations, which are neglected in
the widely used FENE-P approximation. The Gaussian Approximation for
hydrodynamic interactions is combined with the FENE-P and FENE-PG spring force
approximations to obtain approximate models for finitely-extensible bead-spring
chains with hydrodynamic interactions. The closed set of ODE's governing the
evolution of the second-moments of the configurational probability distribution
in the approximate models are used to generate predictions of rheological
properties in steady and unsteady shear and uniaxial extensional flows, which
are found to be in good agreement with the exact results obtained with Brownian
dynamics simulations. In particular, predictions of coil-stretch hysteresis are
in quantitative agreement with simulations' results. Additional simplifying
diagonalization-of-normal-modes assumptions are found to lead to considerable
savings in computation time, without significant loss in accuracy.Comment: 26 pages, 17 figures, 2 tables, 75 numbered equations, 1 appendix
with 10 numbered equations Submitted to J. Chem. Phys. on 6 February 200
The relationship between induced fluid structure and boundary slip in nanoscale polymer films
The molecular mechanism of slip at the interface between polymer melts and
weakly attractive smooth surfaces is investigated using molecular dynamics
simulations. In agreement with our previous studies on slip flow of
shear-thinning fluids, it is shown that the slip length passes through a local
minimum at low shear rates and then increases rapidly at higher shear rates. We
found that at sufficiently high shear rates, the slip flow over atomically flat
crystalline surfaces is anisotropic. It is demonstrated numerically that the
friction coefficient at the liquid-solid interface (the ratio of viscosity and
slip length) undergoes a transition from a constant value to the power-law
decay as a function of the slip velocity. The characteristic velocity of the
transition correlates well with the diffusion velocity of fluid monomers in the
first fluid layer near the solid wall at equilibrium. We also show that in the
linear regime, the friction coefficient is well described by a function of a
single variable, which is a product of the magnitude of surface-induced peak in
the structure factor and the contact density of the adjacent fluid layer. The
universal relationship between the friction coefficient and induced fluid
structure holds for a number of material parameters of the interface: fluid
density, chain length, wall-fluid interaction energy, wall density, lattice
type and orientation, thermal or solid walls.Comment: 33 pages, 14 figure
Semiflexible polymers under external fields confined to two dimensions
The non-equilibrium structural and dynamical properties of semiflexible
polymers confined to two dimensions are investigated by molecular dynamics
simulations. Three different scenarios are considered: The force-extension
relation of tethered polymers, the relaxation of an initially stretched
semiflexible polymer, and semiflexible polymers under shear flow. We find
quantitative agreement with theoretical predictions for the force-extension
relation and the time dependence of the entropically contracting polymer. The
semiflexible polymers under shear flow exhibit significant conformational
changes at large shear rates, where less stiff polymers are extended by the
flow, whereas rather stiff polymers are contracted. In addition, the polymers
are aligned by the flow, thereby the two-dimensional semiflexible polymers
behave similarly to flexible polymers in three dimensions. The tumbling times
display a power-law dependence at high shear rate rates with an exponent
comparable to the one of flexible polymers in three-dimensional systems.Comment: Accepted for publication in J. Chem. Phy
Polymeric filament thinning and breakup in microchannels
The effects of elasticity on filament thinning and breakup are investigated
in microchannel cross flow. When a viscous solution is stretched by an external
immiscible fluid, a low 100 ppm polymer concentration strongly affects the
breakup process, compared to the Newtonian case. Qualitatively, polymeric
filaments show much slower evolution, and their morphology features multiple
connected drops. Measurements of filament thickness show two main temporal
regimes: flow- and capillary-driven. At early times both polymeric and
Newtonian fluids are flow-driven, and filament thinning is exponential. At
later times, Newtonian filament thinning crosses over to a capillary-driven
regime, in which the decay is algebraic. By contrast, the polymeric fluid first
crosses over to a second type of flow-driven behavior, in which viscoelastic
stresses inside the filament become important and the decay is again
exponential. Finally, the polymeric filament becomes capillary-driven at late
times with algebraic decay. We show that the exponential flow thinning behavior
allows a novel measurement of the extensional viscosities of both Newtonian and
polymeric fluids.Comment: 7 pages, 7 figure
Thermodiffusion in model nanofluids by molecular dynamics simulations
In this work, a new algorithm is proposed to compute single particle
(infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics
simulations through the estimation of the thermophoretic force that applies on
a solute particle. This scheme is shown to provide consistent results for
simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic
nanoparticles + Lennard-Jones fluid) where it appears that thermodiffusion
amplitude, as well as thermal conductivity, decrease with nanoparticles
concentration. Then, in nanofluids in the liquid state, by changing the nature
of the nanoparticle (size, mass and internal stiffness) and of the solvent
(quality and viscosity) various trends are exhibited. In all cases the single
particle thermodiffusion is positive, i.e. the nanoparticle tends to migrate
toward the cold area. The single particle thermal diffusion 2 coefficient is
shown to be independent of the size of the nanoparticle (diameter of 0.8 to 4
nm), whereas it increases with the quality of the solvent and is inversely
proportional to the viscosity of the fluid. In addition, this coefficient is
shown to be independent of the mass of the nanoparticle and to increase with
the stiffness of the nanoparticle internal bonds. Besides, for these
configurations, the mass diffusion coefficient behavior appears to be
consistent with a Stokes-Einstein like law
Supersymmetry solution for finitely extensible dumbbell model
Exact relaxation times and eigenfunctions for a simple mechanical model of
polymer dynamics are obtained using supersymmetry methods of quantum mechanics.
The model includes the finite extensibility of the molecule and does not make
use of the self-consistently averaging approximation. The finite extensibility
reduces the relaxation times when compared to a linear force. The linear
viscoelastic behaviour is obtained in the form of the ``generalized Maxwell
model''. Using these results, a numerical integration scheme is proposed in the
presence of a given flow kinematics.Comment: 5 pages, 2 figure
Interfacial friction between semiflexible polymers and crystalline surfaces
The results obtained from molecular dynamics simulations of the friction at
an interface between polymer melts and weakly attractive crystalline surfaces
are reported. We consider a coarse-grained bead-spring model of linear chains
with adjustable intrinsic stiffness. The structure and relaxation dynamics of
polymer chains near interfaces are quantified by the radius of gyration and
decay of the time autocorrelation function of the first normal mode. We found
that the friction coefficient at small slip velocities exhibits a distinct
maximum which appears due to shear-induced alignment of semiflexible chain
segments in contact with solid walls. At large slip velocities the decay of the
friction coefficient is independent of the chain stiffness. The data for the
friction coefficient and shear viscosity are used to elucidate main trends in
the nonlinear shear rate dependence of the slip length. The influence of chain
stiffness on the relationship between the friction coefficient and the
structure factor in the first fluid layer is discussed.Comment: 31 pages, 12 figure
The effects of organic farming on the soil physical environment
The aim of this research was to investigate the effects of organic farming practices on the development of soil physical properties, and in particular, soil structure in comparison with conventional agricultural management. The soil structure of organically and conventionally managed soils at one site was compared in a quantitative manner at different scales of observations using image analysis. Key soil physical and chemical properties were measured as well as the pore fractal geometry to characterise pore roughness. Organically managed soils had higher organic matter content and provided a more stable soil structure than conventionally managed soils. The higher porosity (%) at the macroscale in soil under conventional management was due to fewer larger pores while mesoand microscale porosity was found to be greater under organic management. Organically managed soils typically provided spatially well distributed pores of all sizes and of greater roughness compared to those under conventional management. These variations in the soil physical environment are likely to impact significantly on the performance of these soils for a number of key processes such as crop establishment and water availabilit
Dewetting dynamics of stressed viscoelastic thin polymer films
Ultrathin polymer films that are produced e.g. by spin-coating are believed
to be stressed since polymers are 'frozen in' into out-of-equilibrium
configurations during this process. In the framework of a viscoelastic thin
film model, we study the effects of lateral residual stresses on the dewetting
dynamics of the film. The temporal evolution of the height profiles and the
velocity profiles inside the film as well as the dissipation mechanisms are
investigated in detail. Both the shape of the profiles and the importance of
frictional dissipation vs. viscous dissipation inside the film are found to
change in the course of dewetting. The interplay of the non-stationary
profiles, the relaxing initial stress and changes in the dominance of the two
dissipation mechanisms caused by nonlinear friction with the substrate is
responsible for the rich behavior of the system. In particular, our analysis
sheds new light on the occurrence of the unexpected maximum in the rim width
obtained recently in experiments on PS-PDMS systems.Comment: 11 pages, 10 figure
Flow pattern transition accompanied with sudden growth of flow resistance in two-dimensional curvilinear viscoelastic flows
We find three types of steady solutions and remarkable flow pattern
transitions between them in a two-dimensional wavy-walled channel for low to
moderate Reynolds (Re) and Weissenberg (Wi) numbers using direct numerical
simulations with spectral element method. The solutions are called
"convective", "transition", and "elastic" in ascending order of Wi. In the
convective region in the Re-Wi parameter space, the convective effect and the
pressure gradient balance on average. As Wi increases, the elastic effect
becomes suddenly comparable and the first transition sets in. Through the
transition, a separation vortex disappears and a jet flow induced close to the
wall by the viscoelasticity moves into the bulk; The viscous drag significantly
drops and the elastic wall friction rises sharply. This transition is caused by
an elastic force in the streamwise direction due to the competition of the
convective and elastic effects. In the transition region, the convective and
elastic effects balance. When the elastic effect dominates the convective
effect, the second transition occurs but it is relatively moderate. The second
one seems to be governed by so-called Weissenberg effect. These transitions are
not sensitive to driving forces. By the scaling analysis, it is shown that the
stress component is proportional to the Reynolds number on the boundary of the
first transition in the Re-Wi space. This scaling coincides well with the
numerical result.Comment: 33pages, 23figures, submitted to Physical Review
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