Related papers: Coarse-Grained Simulation Model for Crystalline Po…
Granular systems are not always homogeneous and can be composed of grains with very different mechanical properties. To improve our understanding of the behavior of real granular systems, in this experimental study, we compress 2D…
Mesoscopic particle based fluid models, such as dissipative particle dynamics, are usually assumed to be coarse-grained representations of an underlying microscopic fluid. A fundamental question is whether there exists a map from…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
The structure of flexible polymers endgrafted in cylindrical pores of diameter D is studied as a function of chain length N and grafting density \sigma, assuming good solvent conditions. A phenomenological scaling theory, describing the…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
Statistical models are essential to get a better understanding of the role of disorder in brittle disordered solids. Fiber bundle models play a special role as a paradigm, with a very good balance of simplicity and non-trivial effects. We…
We critically discuss and review the general ideas behind single- and multi-site coarse-grained (CG) models as applied to macromolecular solutions in the dilute and semi-dilute regime. We first consider single-site models with zero-density…
Although thin films are typically manufactured in planar sheets or rolls, they are often forced into three-dimensional shapes, producing a plethora of structures across multiple length-scales. Existing theoretical approaches have made…
This paper presents an extended coarse-grained investigation of the elastic properties of polystyrene. In particular, we employ the well-known MARTINI force field and its modifications to perform extended molecular dynamics simulations at…
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and difficult to reproduce, leading to a fragmented landscape of…
In this contribution, cylindrical samples consisting of monodisperse soft (rubber) and stiff (glass) particles are pre-stressed under uniaxial compression. Acoustic P-waves at ultrasound frequencies are superimposed into prepared samples…
While the behavior of double stranded DNA at mesoscopic scales is fairly well understood, less is known about its relation to the rich mechanical properties in the base-pair scale, which is crucial, for instance, to understand DNA-protein…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
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…
The automated construction of coarse-grained models represents a pivotal component in computer simulation of physical systems and is a key enabler in various analysis and design tasks related to uncertainty quantification. Pertinent methods…
We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often…
Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
To acquire the ability to numerically study the rheology of particulate two-phase flows that lack scale separation, we present a general method to average or coarse-grain the equations of motion of a mixture of a continuous fluid of…