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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…
We present a dislocation density-based strain hardening model for single crystal copper through a systematic coarse-graining analysis of more than 200 discrete dislocation dynamics (DDD) simulations of plastic deformation under uniaxial…
Distribution grid operation faces new challenges caused by a rising share of renewable energy sources and the introduction of additional types of loads to the grid. With the increasing adoption of distributed generation and emerging…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
Coarse-graining is central to reducing dimensionality in molecular dynamics, and is typically characterized by a mapping which projects the full state of the system to a smaller class of variables. While extensive literature has been…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
Dislocations are the main carriers of plastic deformation in crystalline materials. Physically based constitutive equations of crystal plasticity typically incorporate dislocation mechanisms, using a dislocation density based description of…
Multiscale phenomena which include several processes occuring simultaneously at different length scales and exchanging energy with each other, are widespread in magnetism. These phenomena often govern the magnetization reversal dynamics,…
In this work, a coarse-graining method previously proposed by the authors in a companion paper based on solving diffusion equations is applied to CFD-DEM simulations, where coarse graining is used to obtain solid volume fraction, particle…
In continuum models of dislocations, proper formulations of short-range elastic interactions of dislocations are crucial for capturing various types of dislocation patterns formed in crystalline materials. In this article, the continuum…
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…
Continuum dislocation dynamics (CDD) has become the state-of-the-art theoretical approach for mesoscale dislocation plasticity of metals. Within this approach, there are multiple CDD theories that can all be derived from the principles of…
Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an…
Active matter, responsive ("smart") materials and materials under time-dependent load are systems out of thermal equilibrium. To construct coarse-grained models for such systems, one needs to integrate out a distribution of microstates that…
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…
In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for…
Transitional discs have central regions characterised by significant depletion of both dust and gas compared to younger, optically-thick discs. However, gas and dust are not depleted by equal amounts: gas surface densities are typically…
Viscoplastic flow of polycrystalline metallic materials is the result of motion and interaction of dislocations, line defects of the crystalline structure. In the microstructural (physics-based) constitutive model presented in this paper,…
A novel, concurrent multiscale approach to meso/macroscale plasticity is demonstrated. It utilizes a carefully designed coupling of a partial differential equation (pde) based theory of dislocation mediated crystal plasticity with…