Finite extensibility nonlinear elastic model

In this model, a PFPE molecule is composed of a finite number of beads with different physical or chemical properties. For simplicity, we assume that all the beads, including the end-beads, have the same radius. Lennard-Jones and van der Waals potentials were used for nonpolar bead-bead and bead-wall interactions, respectively. For polar interactions, exponential potential functions were added to both end-bead end-bead and end-bead wall interactions. For the bonding potential between adjacent beads in the chain, a finitely extensible nonlinear elastic model was used. For example, PFPE Zdol can be characterized differently from PFPE Z by assigning the end-bead a polarity originating from the hydroxyl group in the chain end. 

The inclusion of chain connectivity prevents polymer strands from crossing one another in the course of a computer simulation. In bead-spring polymer models, this typically means that one has to limit the maximal (or typical) extension of a spring connecting the beads that represent the monomers along the chain. This process is most often performed using the so-called finitely extensible, nonlinear elastic (FENE) type potentials44 of Eq. [17]... 

Figure 1.41. Potential energies for the bead-spring model LJ1—Lennard-Jones potential LJ2—van der Waals potential EXP1, EXP2—short-range polar potential FENE—finitely extensible nonlinear elastic potential.

The Gaussian bond (1.4) can easily be stretched to high extension, and allows unphysical mutual passing of bonds. To prevent this unreaUstic mechanical property, the model potential, called the finitely extensible nonlinear elastic potential (FENE), and described by... 

For the case of viscous anisotropic polymer model, almost all turbulence statistics and power spectra calculated agree in qualitative sense with experimental results. Dimitropolous and co-workers (88) did DNS for fully turbulent channel flow of a polymer solution using the finitely extensible nonlinear elastic head spring dumbbell model with Peterlin approximation (FENE-P) and the Giesekus... 

However, the first DNS based on a microscopically originated constitutive equation for the polymer dynamics (the finite extensibility nonlinear elastic with the Peterlin approximation (FENE-P) model [46]) was conducted by Sureshkumar et al. [47]. In this work, for a fixed friction Reynolds number and other rheological parameters, drag reduction was observed as the Weissenberg number increased beyond a critical onset value. Moreover, accompanying drag reduction, characteristic changes were observed in the velocity and vorticity mean and rms values, the Reynolds stress, and... 

Coppola et al. [142] calculated the dimensionless induction time, defined as the ratio of the quiescent nucleation rate over the total nucleation rate, as a function of the strain rate in continuous shear flow. They used AG according to different rheological models the Doi-Edwards model with the independent alignment assumption, DE-IAA [143], the linear elastic dumbbell model [154], and the finitely extensible nonlinear elastic dumbbell model with Peterlin s closure approximation, FENE-P [155]. The Doi-Edwards results showed the best agreement with experimental dimensionless induction times, defined as the time at which the viscosity suddenly starts to increase rapidly, normalized by the time at which this happens in quiescent crystallization [156-158]. 

The bond potential within the confinement region r,, + — ro < R (the total symmetric fluctuation width is 2R and centered about ro) is typically modeled by the finitely extensible nonlinear elastic (FENE) potential [50], which we introduce here in the form [51]... 

The mesoscale model consists of a set of crosslink nodes (i.e., junctions) connected via single finite-extensible nonlinear elastic (FENE) bonds (that can be potentially cross-linked and/or scissioned), which represent the chain segments between crosslinks. In addition, there is a repulsive Lennard-Jones interaction between all crosslink positions to simulate volume exclusion effects. The Eennard-Jones and FENE interaction parameters were adjusted and the degree of polymerization (p) for a given length of a FENE bond calibrated until the MWD computed from our network matched the experimental MWD of the virgin material [112]. 

The (two-dimensional) model for a relatively stiff molecule subjected to a simple shear flow, on the one hand, shows many features observed in NEMD simulations of finitely extendible nonlinear elastic (FENE) chain molecules. On the other hand, the dynamics found for the simple model is intriguingly complex and it deserved a careful study on its own. It seems appropriate also to analyse the system at higher temperatures. Furthermore, the model provides a convenient test bed for various thermostats other and additional thermostats, e.g. based on deterministic scattering [22] should be tested. Obvious extensions of the present model may involve other potential functions of nonlinear elastic type such as = (1/2) -I- (1/4) or = (1/4) (1 — r ) as well as... 

The simulation techniques used for polyelectrolytes in solution are extensions of the standard methods used for neutral polymers. The polymer chain is modeled as a set of connected beads. The beads are charged depending on the charge fraction, but otherwise the details of the monomer structure are neglected. Various means of connecting the bonded monomers are used. In lattice Monte Carlo the bonds are of course fixed. Two sets of simulations have used the rotational isomeric state model. Other simulations have used Hookean springs or the finite-extendable-nonlinear-elastic (FENE) potential. No important dependence on the nature of the bonds is expected at this level of modeling the polymer chain. 

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