相关论文: Thermal Breakage and Self-Healing of a Polymer Cha…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
If a porous media is being damaged by excessive stress, the elastic matrix at every infinitesimal volume separates into a 'solid' and a 'broken' component. The 'solid' part is the one that is capable of transferring stress, whereas the…
We investigate a disordered version of a thermodynamic fiber bundle model proposed by Selinger, Wang, Gelbart, and Ben-Shaul a few years ago. For simple forms of disorder, the model is analytically tractable and displays some new features.…
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…
Polymers in a turbulent flow are subject to intense strain, which can cause their scission and thereby limit the experimental study and application of phenomena such as turbulent drag reduction and elastic turbulence. In this paper, we…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
We investigate theoretically the effect of polymer tension on the collective behavior of reversibly binding cross-links. For this purpose, we employ a model of two weakly bending wormlike chains aligned in parallel by a tensile force, with…
We investigate the propagation of a suddenly applied tension along a thermally excited semi-flexible polymer using analytical approximations, scaling arguments and numerical simulation. This problem is inherently non-linear. We find…
Polymer melts with chains undergoing reversible crosslinking have distinctively favorable dynamic properties, e.g., self healing and reprocessability. In these situations there are two relevant elementary time scales: the segmental and the…
We explore the Mode I fracture toughness of a polymer gel containing a semi-infinite, growing crack. First, an expression is derived for the energy release rate within the linearized, small-strain setting. This expression reveals a crack…
We study the dynamics of flexible, semiflexible, and self-avoiding polymer chains moving under a Kramers metastable potential. Due to thermal noise, the polymers, initially placed in the metastable well, can cross the potential barrier, but…
Self-healing polymers crosslinked by solely reversible bonds are intrinsically weaker than common covalently crosslinked networks. Introducing covalent crosslinks into a reversible network would improve mechanical strength. It is…
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of…
Loops undergoing thermal fluctuations are prevalent in nature. Ring-like or cross-linked polymers, cyclic macromolecules, and protein-mediated DNA loops all belong to this category. Stability of these molecules are generally described in…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
We investigate the fragmentation process of solid materials with crystalline and amorphous phases using the discrete element method. Damage initiates inside spherical samples above the contact zone in a region where the circumferential…
We report on an extensive study of craze formation in glassy polymers. Molecular dynamics simulations of a coarse-grained bead-spring model were employed to investigate the molecular level processes during craze nucleation, widening, and…
Breaking of an atomic chain under stress is a collective many-particle tunneling phenomenon. We study classical dynamics in imaginary time by using conformal mapping technique, and derive an analytic formula for the probability of breaking.…
The rheological behavior of ring-linear polymer blends under uniaxial elongational flow has remained a subject of intense debate, particularly regarding the emergence of stress overshoot. Herein, we employ coarse-grained molecular dynamics…
We study the swelling of a flexible linear chain composed of active particles by analytical theory and computer simulation. Three different situations are considered: a free chain, a chain confined to an external harmonic trap, and a chain…