Related papers: Nematic Ordering Problem As Polymer Excluded Volum…
Using analytic theory, numerical calculation and Langevin dynamics simulation we demonstrate the existence of a first order unraveling transition in the stretching of a polymer chain in a poor solvent. The chain suddenly unravels from a…
We adapt a troubled-cell indicator from discontinuous Galerkin (DG) methods to finite volume methods (FVM) with MUSCL reconstruction and using a novel monotonicity parameter show there is a trade-off between convergence and quality of the…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
By combining molecular dynamics simulations and topological analyses with scaling arguments, we obtain analytic expressions that quantitatively predict the entanglement length $N_e$, the plateau modulus $G$, and the tube diameter $a$ in…
Polymer fibers consist of macromolecules oriented along the fiber axis. Better alignment of chains leads to an increased strength of the fiber. It is believed that the key factor preventing formation of a perfectly oriented fiber is…
Partially phase-separated liquid-crystal/polymer dispersions display highly fibrillar domain morphologies that are dramatically different from the typical structures found in isotropic mixtures. To explain this, we numerically explore the…
We study a liquid of zigzagging two-dimensional directed polymers with bending rigidity, i.e., polymers whose conformations follow checkerboard paths. In the continuum limit the statistics of such polymers obey the Dirac equation for…
We report molecular dynamics simulations of a system of repulsive, polymer-tethered colloidal particles. We use an explicit polymer model to explore how the length and the behavior of the polymer (ideal or self-avoiding) affect the ability…
Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…
We use Brownian dynamics simulations and advanced topological profiling methods to characterize the out-of-equilibrium evolution of self-entanglement in linear polymers confined into nano-channels and under periodic compression. We…
Scaling arguments are used to analyze the size of topologically constrained closed ring polymer with excluded volume. It is found that there exists a finite range of polymer thickness (excluded volume) in which self-avoidance is unimportant…
We introduce an anisotropic mean-field approach for the dynamics of semiflexible polymers under intermediate tension, the force range where a chain is partially extended but not in the asymptotic regime of a nearly straight contour. The…
We investigate the conformations of a semiflexible polymer confined to a square box. Results of Monte Carlo simulations show the existence of a shape transition when the persistence length of the polymer becomes comparable to the dimensions…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
The theory of phase ordering dynamics -- the growth of order through domain coarsening when a system is quenched from the homogeneous phase into a broken-symmetry phase -- is reviewed, with the emphasis on recent developments. Interest will…
We briefly review the recent advances in the rheology of entangled polymers and identify emerging research trends and outstanding challenges, especially with respect to branched polymers. Emphasis is placed on the role of well-characterized…
Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore 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.…
Polymer stretching in random smooth flows is investigated within the framework of the FENE dumbbell model. The advecting flow is Gaussian and short-correlated in time. The stationary probability density function of polymer extension is…