相关论文: Brownian simulations for fracture of star polymer …
Despite many attempts, the relation between fracture and structure of polymer networks is yet to be clarified. For this problem, a recent study for phantom chain simulations [Macromolecules, 56, 9359 (2023)] has demonstrated that the…
By phantom chain simulations, it has been recently discovered that the fracture characteristics of star polymer networks with different node functionality and conversion ratios can be described by the cycle rank of the networks [Masubuchi…
The influence of node functionality (f) on the fracture of polymer networks remains unclear. While many studies have focused on multi-functional nodes with f>4, recent research suggests that networks with f=3 exhibit superior fracture…
Despite numerous studies, the relationship between network structure and fracture remains unclear. In this study, the fracture properties of end-linking networks were compared with those of loop-free analogs made from star prepolymers by…
Fujiyabu et al. have experimentally reported that mixing of 3-arm star prepolymers into 4-arm analog improves the toughness of the resultant polymer networks compared to the base network composed of 4-arm star polymers only. For the…
This study systematically investigates the effect of stretching boundary conditions, ranging from conservation of cross-sectional area to conservation of volume, on the rupture behavior of phantom star polymer networks using…
The relationship between the topological architecture of polymer networks and their macroscopic rupture remains a fundamental challenge in polymer physics. Recent coarse-grained simulations have revealed that the dependence of stretch at…
This study investigated the fracture of star polymer networks made from prepolymers with various arm molecular weights in the range $2 \leq N_a \leq 0$, for node functionalities $3 \leq f \leq 8$ and conversion ratios…
Using Brownian dynamics, we simulate the fracture of polymer interfaces reinforced by diblock connector chains. We find that for short chains the interface fracture toughness depends linearly on the degree of polymerization $N$ of the…
The mechanical properties of a polymeric network containing both crosslinks and sliplinks (entanglements) are studied using a multi-chain Brownian dynamics simulation. We coarse-grain at the level of chain segments connecting consecutive…
We consider the rupture dynamics of a homopolymer chain pulled at one end at a constant loading rate r. Compared to single bond breaking, the existence of the chain introduces two new aspects into rupture dynamics: the non-Markovian aspect…
The mechanics of single-chain stretching and rupture are central to understanding the resilience of biological polymers and designing strong and tough soft materials such as double-network gels and multi-network elastomers. In this work, we…
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…
Soft polymers are ubiquitous materials in nature and as engineering materials with properties varying from rate-independent to rate-dependent. Current fracture toughness measures are non-unique for rate-dependent soft materials for varying…
We combine molecular dynamics simulations of deformations at the submicron scale with a continuum fracture mechanics calculation for the onset of crack propagation to predict the macroscopic fracture toughness of amorphous glassy polymers.…
Capturing the dynamics of granular flows at intermediate length scales can often be difficult. We propose studying the dynamics of contact networks as a new tool to study fracture at intermediate scales. Using experimental three-dimensional…
Using a Brownian dynamics simulation, we numerically studied the interaction of DNA with histone and proposed an octamer-rotation model to describe the process of nucleosome formation. Nucleosome disruption under stretching was also…
Brownian dynamics (BD) simulations are used to study the translocation dynamics of a coarse-grained polymer through a cylindrical nanopore. We consider the case of short polymers, with a polymer length, N, in the range N=21-61. The rate of…
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…
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations,…