Related papers: A Novel CFD-DEM Coarse-Graining Method Based on th…
The recently developed interpolative separable density fitting (ISDF) decomposition is a powerful way for compressing the redundant information in the set of orbital pairs, and has been used to accelerate quantum chemistry calculations in a…
We dynamically simulate fractionation (partitioning of particle species) during spinodal gas-liquid separation of a size-polydisperse colloid, using polydispersity up to ~40% and a skewed parent size distribution. We introduce a novel…
Dissipative particle dynamics (DPD) is now a well-established method for simulating soft matter systems. However, its applicability was recently questioned because some investigations showed an upper coarse-graining limit that would prevent…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
Many methods for modelling spatial processes assume global smoothness properties; such assumptions are often violated in practice. We introduce a method for modelling spatial processes that display heterogeneity or contain discontinuities.…
In soft matter systems the local displacement field can be accessed directly by video microscopy enabling one to compute local strain fields and hence the elastic moduli using a coarse-graining procedure. We study this process for a simple…
We use an "equation-free", coarse-grained computational approach to accelerate molecular dynamics-based computations of demixing (segregation) of dissimilar particles subject to an upward gas flow (gas-fluidized beds). We explore the…
We present a multiscale simulation algorithm for amorphous materials, which we illustrate and validate in a canonical case of dense granular flow. Our algorithm is based on the recently proposed Spot Model, where particles in a dense random…
A multiresolution technique on tessellation graphs for particle dynamics is proposed. This allows to split spatial field data given on millions of discrete particle positions into scale-dependent contributions. The Delaunay tessellation is…
Given a countable set of points in a continuous space, Voronoi tessellation is an intuitive way of partitioning the space according to the distance to the individual points. As a powerful approach to obtain structural information, it has a…
A longstanding open question in the field of dense disordered matter is how precisely structure and dynamics are related to each other. With the advent of machine learning, it has become possible to agnostically predict the dynamic…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
In a recent paper (Gonzalez et al., 2023), we investigated the motion of grains within a granular bed sheared by a viscous fluid, and showed how segregation and hardening occur in the fluid- (bedload) and solid-like (creep) regions. In this…
A novel algorithm to detect coherent structures with sparse Lagrangian particle tracking data, using Voronoi tessellation and techniques from spectral graph theory, is tested. Neighbouring tracer particles are naturally identified through…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
This paper presents a comparative analysis of algorithmic strategies for fitting tessellation models to 3D image data of materials such as polycrystals and foams. In this steadily advancing field, we review and assess optimization-based…
We study the problem of decomposing a volume bounded by a smooth surface into a collection of Voronoi cells. Unlike the dual problem of conforming Delaunay meshing, a principled solution to this problem for generic smooth surfaces remained…
This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…
We consider the problem of coarse-graining in the context of finite-volume fluid models. If a variable is defined on a high-resolution grid it may be coarse-grained so that it is defined on a grid of lower resolution. In general this will…