相关论文: Topological Analysis of Linear Polymer Melts
Unconcatenated, unknotted polymer rings in the melt are subject to strong interactions with neighboring chains due to the presence of topological constraints. We study this by computer simulation using the bond-fluctuation algorithm for…
Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…
We present a new reduced-order computational method for the molecular dynamics simulation of entangled polymer systems. The polymer chains are modeled as continuous Gaussian chains. Our algorithm is based on the application of the molecular…
Molecular simulations provide a powerful means to unravel the complex relationships between network architecture and the mechanical response of polymer networks, with a particular emphasis on rupture and fracture phenomena. Although…
Many complex networks are only a part of larger systems, where a number of coexisting topologies interact and depend on each other. We introduce a layered model to facilitate the description and analysis of such systems. As an example of…
Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one. The models are linked via a mapping scheme such…
Studying the topology of so-called real networks, that is networks obtained from sociological or biological data for instance, has become a major field of interest in the last decade. One way to deal with it is to consider that networks are…
We study structural properties of a ring polymeric melt confined in a film in comparison to a linear counterpart using molecular dynamics simulations. Local structure orderings of ring and linear polymers in the vicinity of the surface are…
Using Brownian dynamics simulations we study gel-forming colloid-polymer mixtures. The focus of this article lies on the differences of dense and dilute gel networks in terms of structure formation both on a local and a global level. We…
Molecular process of polymer collapse was reproduced by isothermal molecular dynamics simulation. The initial polymer chains were obtained by mean of random walks in continuum space. Two potential models were considered to represent short…
Modeling distributed computing in a way enabling the use of formal methods is a challenge that has been approached from different angles, among which two techniques emerged at the turn of the century: protocol complexes, and directed…
Bethe-Peierls approximation, as it applies to the thermodynamics of polymer melts, is reviewed. We compare the computed configurational entropy of monodisperse linear polymer melt with Monte Carlo data available in literature. An estimation…
Analytical description of propagation phenomena on random networks has flourished in recent years, yet more complex systems have mainly been studied through numerical means. In this paper, a mean-field description is used to coherently…
Blends of polymers of different topologies, such as ring and supercoiled, naturally occur in biology and often exhibit emergent viscoelastic properties coveted in industry. However, due to their complexity, along with the difficulty of…
We demonstrate that graphs embedded on surfaces are a powerful and practical tool to generate, characterize and simulate networks with a broad range of properties. Remarkably, the study of topologically embedded graphs is non-restrictive…
We investigate the ordered morphologies occurring in thin-films diblock copolymer. For temperatures above the order-disorder transition and for an arbitrary two-dimensional surface pattern, we use a Ginzburg-Landau expansion of the free…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
The predictions of mean-field electrodynamics can now be probed using direct numerical simulations of random flows and magnetic fields. When modelling astrophysical MHD, it is important to verify that such simulations are in agreement with…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…