相关论文: Simple generic picture of toughness in solid polym…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…
Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…
Molecular-dynamics simulations of fracture in metallic glass-like systems are observed to undergo embrittlement due to a small change in interatomic potential. This change in fracture toughness, however, is not accompanied by a…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
Standard statistical mechanical or condensed matter arguments tell us that bulk properties of a physical system do not depend too much on boundary conditions. Random tilings of large regions provide counterexamples to such intuition, as…
In this work we present the general phase behavior of short tubelike flexible polymers. The geometric thickness constraint is implemented through the concept of the global radius of curvature. We use sophisticated Monte Carlo sampling…
Robustly handling collisions between individual particles in a large particle-based simulation has been a challenging problem. We introduce particle merging-and-splitting, a simple scheme for robustly handling collisions between particles…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
The effect of space distribution of randomly-placed particles in a representative composite volume on the thermoelastic effective properties and local stress and strain distribution is analyzed. Quantitative assessment is performed using…
We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…
We study the aggregation transition of a finite theta-polymer system in dependence on the bending stiffness $\kappa$ with the help of parallel multicanonical simulations. In order to distinguish amorphous aggregates from polymer bundles we…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
We develop a physical and computational model for performing fully coupled, particle-resolved Direct Numerical Simulations of cohesive sediment, based on the Immersed Boundary Method. The model distributes the cohesive forces over a thin…
The inelastic hard sphere model of granular material is simple, easily accessible to theory and simulation, and captures much of the physics of granular media. It has three drawbacks, all related to the approximation that collisions are…
Prandtl-Tomlinson (PT) model has been very successful in explaining nanoscale friction in a variety of situations. However, the simplistic PT model, on account of having a point mass being dragged across a sinusoidal force field, cannot be…
A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
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…
We present a model for the efficient simulation of generic bilayer membranes. Individual lipids are represented by one head- and two tail-beads. By means of simple pair potentials these robustly self-assemble to a fluid bilayer state over a…
Major mergers are considered to be a significant source of turbulence in clusters. We performed a numerical simulation of a major merger event using nested-grid initial conditions, adaptive mesh refinement, radiative cooling of primordial…