相关论文: Topological Analysis of Linear Polymer Melts
We show that, in discrete models of quantum gravity, emergent geometric space can be viewed as the entanglement pattern in a mixed quantum state of the "universe", characterized by a universal topological network entanglement. As a concrete…
The adsorption of polymer and surfactant molecules onto colloidal particles or droplets in solution can be characterized non-destructively by scattering techniques. In a first part, the general framework of Dynamic Light Scattering, Small…
We provide an efficient algorithm for determining how a road network has evolved over time, given two snapshot instances from different dates. To allow for such determinations across different databases and even against hand drawn maps, we…
We propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts, which is the unique feature of polymer differentiated from small molecules. By performing molecular dynamics…
In this article, we present a method to reconstruct the topology of a partially observed radial network of linear dynamical systems with bi-directional interactions. Our approach exploits the structure of the inverse power spectral density…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
Building on the results of our computer simulation (ArXiv cond-mat/0503573)we develop a theoretical description of the motion of a bead, embedded in a network of semiflexible polymers, and responding to an applied force. The theory reveals…
We numerically examine the nonlinear rubber elasticity of topologically constrained polymer networks. We propose a simple and effective model based on Graessley and Pearson's topological model (GP model) for describing the topological…
Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting…
Besides the complexity in time or in number of messages, a common approach for analyzing distributed algorithms is to look at the assumptions they make on the underlying network. We investigate this question from the perspective of network…
Two-molecule theory refers to a class of microscopic, self-consistent field theories for the radial distribution function in classical molecular liquids. The version examined here can be considered as one of the very few formally derived…
We study the statistical properties of the sampled scale-free networks, deeply related to the proper identification of various real-world networks. We exploit three methods of sampling and investigate the topological properties such as…
We study clustering properties of networks of single integrator nodes over a directed graph, in which the nodes converge to steady-state values. These values define clustering groups of nodes, which depend on interaction topology, edge…
In this article, a novel cluster analysis algorithm was employed in the study of polymer coil to globule transition via single chain Monte Carlo simulations. The algorithm, which has been recently applied in Molecular Dynamics simulations…
Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…
Indentation is a common experimental technique to study the mechanics of polymeric materials. The main advantage of using indentation is because this provides a direct correlation between the microstructure and the small-scale mechanical…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
The dynamics of polymer melts at the crossover between unentagled and entangled regimes is formalized here through an extension of the Cooperative Dynamics Generalized Langevin Equation (CDGLE) (\textit{J. Chem. Phys.} 110,7574 (1999)), by…