Related papers: Star polymers as unit cells for coarse-graining cr…
The arrangements of particles and forces in granular materials have a complex organization on multiple spatial scales that ranges from local structures to mesoscale and system-wide ones. This multiscale organization can affect how a…
We consider star polymers, consisting of two different polymer species, in a solvent subject to quenched correlated structural obstacles. We assume that the disorder is correlated with a power-law decay of the pair correlation function…
We introduce a coarse-graining transformation for tensor networks that can be applied to study both the partition function of a classical statistical system and the Euclidean path integral of a quantum many-body system. The scheme is based…
Using monomer-resolved Molecular Dynamics simulations and theoretical arguments based on the radial dependence of the osmotic pressure in the interior of a star, we systematically investigate the effective interactions between hard,…
We consider a lattice model of a mixture of repulsive, attractive, or neutral monodisperse star (species A) and linear (species B) polymers with a third monomeric species C, which may represent free volume. The mixture is next to a hard,…
The non-linear stress-strain relation for crosslinked polymer networks is studied using molecular dynamics simulations. Previously we demonstrated the importance of trapped entanglements in determining the elastic and relaxational…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
Polymerization and formation of crosslinked polymer networks are important processes in manufacturing, materials fabrication, and in the case of hydrated polymer networks, synthesis of biomedical materials, drug delivery, and tissue…
In many systems we can describe emergent macroscopic behaviors, quantitatively, using models that are much simpler than the underlying microscopic interactions; we understand the success of this simplification through the renormalization…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
Single-filament tracing has been a valuable tool to directly determine geometrical and mechanical properties of entangled polymer networks. However, systematically verifying how the stiffness of the tracer filament or its molecular…
Simple analytic arguments are used to understand the predominantly filamentary web in the large-scale distribution of galaxies. Numerical simulations of superclusters are performed to assess the feasibility of directly mapping the…
The force networks of different granular ensembles are defined and their topological properties studied using the tools of complex networks. In particular, for each set of grains compressed in a square box, it is introduced a force…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
Star polymers with magnetically functionalized end groups are presented as a novel polymeric system whose morphology, self-aggregation, and orientation can easily be tuned by exposing these macromolecules simultaneously to an external…
We study the partitioning of cosolute particles in a thin film of a semi-flexible polymer network by a combination of coarse-grained (implicit-solvent) stochastic dynamics simulations and mean-field theory. We focus on a wide range of…
Since the invention of polymer networks in the 19th century (e.g., crosslinked natural rubber by Goodyear), it has been a dogma that stiffer networks are less stretchable, a trade-off inherent to the molecular nature of polymer network…