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Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved…
Two-dimensional simulations of the coarsening process of the isotropic/smectic-A phase transition are presented using a high-order Landau-de Gennes type free energy model. Defect annihilation laws for smectic disclinations, elementary…
The static pair correlation (distribution) function and the structure factor of particle distributions in three-dimensional homogeneous isotropic systems are explicitly restored from two-dimensional data observed in a thin slab sliced out…
We present the conceptual and technical background required to describe and understand the correlations and fluctuations of the empirical density and current of steady-state diffusion processes on all time scales -- observables central to…
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.…
The dynamical properties of a dense horizontally vibrated bidisperse granular monolayer are experimentally investigated. The quench protocol produces states with a frozen structure of the assembly, but the remaining degrees of freedom…
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…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
In this paper a geometric field theory of dislocation dynamics and finite plasticity in single crystals is formulated. Starting from the multiplicative decomposition of the deformation gradient into elastic and plastic parts, we use…
Dislocation climb plays an important role in understanding plastic deformation of metallic materials at high temperature. In this paper, we present a continuum formulation for dislocation climb velocity based on densities of dislocations.…
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…
We study strain-controlled plastic deformation of crystalline solids via two-dimensional discrete dislocation dynamics simulations. To this end, we characterize the average stress-strain curves as well as the statistical properties of…
We systematically derive an exact coarse-grained description for interacting particles with thermodynamically consistent stochastic dynamics, applicable across different observation scales, the mesoscopic and the macroscopic. We implement…
Understanding how stick-slip dynamics manifests in diverse physical conditions is a crucial topic in tribology. Although it has been extensively studied in simple frictional configurations, the characterization of stick-slip behavior in…
This paper series aims to establish a complete correspondence between fine-grained (FG) and coarse-grained (CG) dynamics by way of excess entropy scaling (introduced in Paper I). While Paper II successfully captured translational motions in…
We describe in detail how to implement a coarse-grained hybrid Molecular Dynamics and Stochastic Rotation Dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The…
Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…
We present a coarse-grained field theory of density fluctuations for a Newtonian self-gravitating many-body system and apply it to a homogeneous Universe with small density fluctuations. The theory treats the clustering of galaxies and…