Related papers: Dissipative particle dynamics simulation plus slip…
A coarse-grained molecular simulation approach originally developed for entangled polymeric liquids is extended to model the mechanical behavior of long-fiber networks. The model, based on the slip-link picture of chain entanglements,…
Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
Building on mode-coupling-theory calculations, we report a novel scenario for multiple glass transitions in a purely repulsive spherical potential: the square-shoulder. The liquid-glass transition lines exhibit both melting by cooling and…
A multi-resolution bead-spring model for polymer dynamics is developed as a generalization of the Rouse model. A polymer chain is described using beads of variable sizes connected by springs with variable spring constants. A numerical…
We discuss how matrix-free/timestepper algorithms can efficiently be used with dynamic non-Newtonian fluid mechanics simulators in performing systematic stability/bifurcation analysis. The timestepper approach to bifurcation analysis of…
This paper deals with the formulation, calibration, and validation of a Lattice Discrete Particle Model (LDPM) for the simulation of the pressure-dependent inelastic response of granular rocks. LDPM is formulated in the framework of…
A population balance model coupled with large eddy simulations (LES) is adapted and applied to study the evolution of oil droplets in a turbulent jet including the effects of droplet breakup. A key unknown in simulating secondary breakup in…
In this paper, we present a dislocation-density-based three-dimensional continuum model, where the dislocation substructures are represented by pairs of dislocation density potential functions (DDPFs), denoted by $\phi$ and $\psi$. The slip…
We study the dynamics of polymer chains in a bath of self-propelled particles (SPP) by extensive Langevin dynamics simulations in a two dimensional system. Specifically, we analyse the polymer looping properties versus the SPP activity and…
We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the…
We study the dynamical properties of semiflexible polymers with a recently introduced bead-spring model. We focus on double-stranded DNA. The two parameters of the model, $T^*$ and $\nu$, are chosen to match its experimental force-extension…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
We study the spatio-temporal spreading of correlations in an ensemble of spins due to dissipation characterized by short- and long-range spatial profiles. We consider systems initially in an uncorrelated state, and find that correlations…
The phase behavior of rodlike molecules with polydisperse length and solvent-mediated attraction and repulsion is described by an extension of the Onsager theory for rigid rods. A phenomenological square-well potential is used to model…
We consider the time evolution of a sessile drop of volatile partially wetting liquid on a rigid solid substrate. Thereby, the drop evaporates under strong confinement, namely, it sits on one of the two parallel plates that form a narrow…
Description of the transitional process from a static to a dynamic frictional regime is a fundamental problem of modern physics. Previously we developed a model based on the well-known Frenkel-Kontorova model to describe dry macroscopic…
Superhydrophobic surfaces (SHSs) can reduce the friction drag in turbulent flows. In the laminar regime, it has been shown that trace amounts of surfactant can negate this drag reduction, at times rendering these surfaces no better than…
Engineering simulations are usually based on complex, grid-based, or mesh-free methods for solving partial differential equations. The results of these methods cover large fields of physical quantities at very many discrete spatial…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…