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Simulations of fluid flow in naturally fractured rocks have implications for several subsurface applications, including energy storage and extraction, and waste storage. We are interested in flow in discrete fracture networks, which…
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…
The freely jointed chain is often applied to model the thermodynamics of single polymer chains, but the traditional formulation of the model lacks internal energy changes due to bond stretching. For this reason, the extensible freely…
We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modelled as a string of beads, connected by anharmonic springs,…
The complex configurations of dynamic friction patterns-regarding real time contact areas- are transformed into appropriate networks. With this transformation of a system to network space, many properties can be inferred about the structure…
Assuming Gaussian chain statistics along the chain contour, we generate by means of a proper fractal generator hyperbranched polymer trees which are marginally compact. Static and dynamical properties, such as the radial intrachain pair…
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…
Disordered networks of semiflexible filaments are common support structures in biology. Familiar examples include fibrous matrices in blood clots, bacterial biofilms, and essential components of cells and tissues of plants, animals, and…
Recent studies have established a connection between the macroscopic mechanical response of polymeric materials and the statistics of the shortest path (SP) length between distant nodes in the polymer network. Since these statistics can be…
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a Langevin thermostat. Cases of both under- and over-damped…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
Phase-field approaches to fracture based on energy minimization principles have been rapidly gaining popularity in recent years, and are particularly well-suited for simulating crack initiation and growth in complex fracture networks. In…
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice…
To study the compressional forces exerted by a bundle of living stiff filaments pressing on a surface, akin to the case of an actin bundle in filopodia structures, we have performed particulate Molecular Dynamics simulations of a grafted…
The fracture and severing of polymer chains plays a critical role in the failure of fibrous materials and the regulated turnover of intracellular filaments. Using continuum wormlike chain models, we investigate the fracture of semiflexible…
We suggest a theoretical description of the force-induced translocation dynamics of a polymer chain through a nanopore. Our consideration is based on the tensile (Pincus) blob picture of a pulled chain and the notion of propagating front of…
Ianniruberto and Marrucci developed a theory whereby entangled branched polymers behave like linear ones in fast elongational flows. In order to test such prediction, Huang et al. performed elongational measurements on star polymer melts,…
It is widely known that hydrogels, a class of soft materials made of a polymer chain network, are prone to fatigue failure. To understand the underlying mechanism, here we simulate polymer scission and fatigue initiation in the vicinity of…
Granular materials transmit stress via a network of force chains. Despite the importance of these chains to characterizing the stress state and dynamics of the system, there is no common framework for quantifying their their properties.…
We show that fractality in complex networks arises from the geometric self-similarity of their built-in hierarchical community-like structure, which is mathematically described by the scale-invariant equation for the masses of the boxes…