相关论文: Topological Analysis of Linear Polymer Melts

Primitive path analysis algorithms are now routinely employed to analyze entanglements in computer simulations of polymeric systems, but different analysis protocols result in different estimates of the entanglement length, N_e. Here we…

Polymer networks invariably possess topological inhomogeneities in the form of loops and dangling ends. The macroscopic properties of such materials are directly dependent on the local cyclic topology around nodes and chains. Here, a new…

We combine computer simulations and scaling arguments to develop a unified view of polymer entanglement based on the primitive path analysis (PPA) of the microscopic topological state. Our results agree with experimentally measured plateau…

The viscous flow of polymer chains in dense melts is dominated by topological constraints whenever the single chain contour length, N, becomes larger than the characteristic scale Ne, defining comprehensively the macroscopic rheological…

Primitive path analyses of entanglements are performed over a wide range of chain lengths for both bead spring and atomistic polyethylene polymer melts. Estimators for the entanglement length N_e which operate on results for a single chain…

Extensive molecular simulations are applied to characterize the equilibrium dynamics, entanglement topology, and nonlinear extensional rheology of symmetric ring-linear polymer blends with systematically varied ring fraction $\phi_R$.…

Polymer melts undergoing large deformation by uniaxial elongation are studied by molecular dynamics simulations of bead-spring chains in melts. Applying a primitive path analysis to strongly deformed polymer melts, the role of topological…

In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…

Drawing inspiration from the concept of the "primitive path" of a linear chain in melt conditions, we introduce here a numerical protocol which allows us to detect, in an unambiguous manner, the "primitive shapes" of ring polymers in…

Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…

We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can…

We use the first Betti number of a complex to characterize the morphological structure of granular samples in mechanical equilibrium. We analyze two-dimensional granular packings after a tapping process by means of both simulations and…

We investigate the network topologies of an ensemble of telechelic polymers. The telechelic polymers serve as links between nodes, which consist of aggregates of their telechelic endgroups. Our analysis shows that the degree distribution is…

The theory to reconstruct the atomistic-level chain diffusion from the accelerated dynamics that is measured in mesoscale simulations of the coarse-grained system, is applied here to the dynamics of cis-1,4-Polybutadiene melts where each…

In this work a field theoretical model is constructed to describe the statistical mechanics of an arbitrary number of topologically linked polymers in the context of the analytical approach of Edwards. As an application, the effects of the…

We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically specific, atomistic, models. The central idea behind these…

We present a detailed account of a recently proposed phenomenological theory for noncatenated ring polymer melts (Phys. Rev. Lett. 106, 167802 (2011)). A basic assumption lies in the implementation of the noncatenation constraint via the…

We propose an algorithm to estimate the topology of an embedded metric graph from a well-sampled finite subset of the underlying graph.

Circuit topology refers to the arrangement of interactions between objects belonging to a linearly ordered object set. Linearly ordered set of objects are common in nature and occur in a wide range of applications in economics, computer…

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…