Related papers: Phase Field Crystals as a Coarse-Graining in Time …

Photonic crystals have great potential for use as laser-driven accelerator structures. A photonic crystal is a dielectric structure arranged in a periodic geometry. Like a crystalline solid with its electronic band structure, the modes of a…

We introduce a mesocopic modeling approach for active systems. The continuum model allows to consider microscopic details as well as emerging macroscopic behavior and can be considered as a minimal continuum model to describe generic…

Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…

Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…

The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…

A new formulation of the Phase Field Crystal model is presented that is consistent with the necessary microscopic independence between the phase field, reflecting the broken symmetry of the phase, and both mass density and elastic…

The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…

The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

We use the amplitude expansion in the phase field crystal framework to formulate an approach where the fields describing the microscopic structure of the material are coupled to a hydrodynamic velocity field. The model is shown to reduce to…

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…

In order to address the growth of crystals in veins, a multiphase-field model is used to capture the dynamics of crystals precipitating from a super-saturated solution. To gain a detailed understanding of the polycrystal growth phenomena in…

This tutorial offers a comprehensive overview of photonic time crystals - artificial materials whose electromagnetic properties are periodically modulated in time at scales comparable to the oscillation period of light while remaining…

Photonic crystals (PhCs) have emerged as a popular platform for realizing various topological phases due to their flexibility and potential for device applications. In this article, we present a comprehensive classification of topological…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…

A broad range of computational models have been proposed to predict microstructure development during solidification processing but they have seldom been compared to each other on a quantitative and systematic basis. In this paper, we…

This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…

We construct a coarse-grained (CG) model for dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane,…