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We present a computer simulation of entangled polymer solutions at equilibrium. The chains repel each other via a soft Gaussian potential, appropriate for semi-dilute solutions at the scale of a correlation blob. The key innovation to suppress chain crossings is to use a pseudo-continuous model of a backbone which effectively leaves no gaps between consecutive points on the chain, unlike the usual bead-and-spring model. Our algorithm is sufficiently fast to observe the entangled regime using a standard desktop computer. The simulated structural and mechanical correlations are in fair agreement with the expected predictions for a semi-dilute solution of entangled chains.
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The Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis algorithm with help of the consideration of hard potential while the mobility of monomers is governed by its mass, scattering rate and temperature. Our model is capable to show that the glass transition temperature reduces with decreasing film thickness and the formation of critical voids in the thinner polymer contributing to the glass transition that is much easier than the bulk polymer.
By means of Metropolis Monte Carlo simulations of a coarse-grained model for flexible polymers, we investigate how the integrated autocorrelation times of different energetic and structural quantities depend on the temperature. We show that, due to critical slowing down, an extremal autocorrelation time can also be considered as an indicator for the collapse transition that helps to locate the transition point. This is particularly useful for finite systems, where response quantities such as the specific heat do not necessarily exhibit clear indications for pronounced thermal activity.
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Understanding the mechanics of detrimental convective instabilities in drying polymer solutions is crucial in many applications such as the production of film coatings. It is well known that solvent evaporation in polymer solutions can lead to Rayleigh-Benard or Marangoni-type instabilities. Here we reveal another mechanism, namely that evaporation can cause the interface to display Rayleigh-Taylor instabilities due to the build-up of a dense layer at the air-liquid interface. We study experimentally the onset time ($t_p$) of the instability as a function of the macroscopic properties of aqueous polymer solutions, which we tune by varying the polymer concentration ($c_0$), molecular weight and polymer type. In dilute solutions, $t_p$ shows two limiting behaviors depending on the polymer diffusivity. For high diffusivity polymers (low molecular weight), the pluming time scales as $c_0^{-2/3}$. This result agrees with previous studies on gravitational instabilities in miscible systems where diffusion stabilizes the system. On the other hand, in low diffusivity polymers the pluming time scales as $c_0^{-1}$. The stabilizing effect of an effective interfacial tension, similar to those in immiscible systems, explains this strong concentration dependence. Above a critical concentration, $hat{c}$, viscosity delays the growth of the instability, allowing time for diffusion to act as the dominant stabilizing mechanism. This results in $t_p$ scaling as $( u/c_0)^{2/3}$.
The effect of viscoelasticity on sprays produced from agricultural flat fan nozzles is investigated experimentally using dilute aqueous solutions of polyethylene oxide (PEO). Measurements of the droplet size distribution using laser diffraction reveal that polymer addition to water results in the formation of overall bigger droplets with a broader size distribution. The median droplet size $D_{50}$ is found to increase linearly with the extensional relaxation time of the liquid. The non-dimensional median droplet sizes of different polymer solutions, sprayed at different operating pressures from nozzles of different sizes, rescale on a single master curve when plotted against an empirical function of the Weber and Deborah numbers. Using high-speed photography of the spraying process, we show that the increase in droplet size with viscoelasticity can be partly attributed to an increase of the wavelength of the flapping motion responsible for the sheet breakup. We also show that droplet size distributions, rescaled by the average drop size, are well described by a compound gamma distribution with parameters $n$ and $m$ encoding for the ligament corrugation and the width of the ligament size distribution, respectively. These parameters are found to saturate to values $n=4$ and $m=4$ at high polymer concentrations.
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