Related papers: Individual Polymer Chain Dynamics in an Entangled …
Non-spherical particles transported by an anisotropic turbulent flow preferentially align with the mean shear and intermittently tumble when the local strain fluctuates. Such an intricate behaviour is here studied for inertialess,…
Effects of multi-gradient fields on the transport of a polymer chain have been investigated by using generalized Langevin dynamics simulations. We observe that the natural frequency of tumbling follows $Wi^{0.66}$ scaling, where $Wi$ is the…
The statistical mechanics of a linear non-interacting polymer chain with a large number of monomers is considered with fixed angular momentum. The radius of gyration for a linear polymer is derived exactly by functional integration. This…
Polymers exposed to shear flow exhibit a rich tumbling dynamics. While rigid rods rotate on Jeffery orbits, flexible polymers stretch and coil up during tumbling. Theoretical results show that in both of these asymptotic regimes the…
Using molecular dynamics simulations, we provide chain-level insights into the dissimilarities in rearrangements of polymers under uniaxial tensile and compressive deformation in glassy and semicrystalline samples of varying chain lengths.…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…
We present a theoretical model for understanding the kinetics of a long polymer in solution. A Smoluchowski-like equation has been used to model the problem of polymer looping with a Dirac delta function sink of finite strength. The results…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
Mixtures of polymers of varying topologies and stiffnesses display complex emergent rheological properties that often cannot be predicted from their single-component counterparts. For example, entangled blends of ring and linear polymers…
We explore the effect of Couette flow on knotted linear polymer chains with extensive Molecular Dynamics (MD) simulations. Hydrodynamic interactions are accounted for by means of Multi-Particle Collision Dynamics (MPCD). The polymer chain,…
In this paper, we present a theory to efficiently deal with mechanical properties of heterogeneous polymer chain in free space and the central problem is to evaluate the diffusion equation and orientation-orientation correlation function,…
Addition of particles to a viscoelastic suspension dramatically alters the properties of the mixture, particularly when it is sheared or otherwise processed. Shear-induced stretching of the polymers results in elastic stress that causes a…
Chain-like macromolecules in solution, whether biological or synthetic, transform from an extended conformation to a compact one when temperature or other system parameters change. This collapse transition is relevant in various phenomena,…
We numerically and analytically analyze the startup continuous shear rheology of heavily entangled rigid rod polymer fluids based on our self-consistent, force-level theory of anharmonic tube confinement. The approach is simplified by…
Dynamics of a single vesicle under shear flow between two parallel plates is studied using two-dimensional lattice-Boltzmann simulations. We first present how we adapted the lattice-Boltzmann method to simulate vesicle dynamics, using an…
A formula is derived for stiffness of a polymer chain in terms of the distribution function of end-to-end vectors. This relationship is applied to calculate the stiffness of Gaussian chains (neutral and carrying electric charges at the…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While stress-strain curves for a wide range of temperature can be fit to the functional form predicted by entropic network models, many other…