Related papers: Coarse-graining molecular dynamics models using an…

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…

Biological systems exhibit processes on a wide range of time and length scales. This work demonstrates that models, wherein the interaction between system constituents is captured by algebraic operations, inherently allow for successive…

Dynamical low-rank approximation (DLRA) is an emerging tool for reducing computational costs and provides memory savings when solving high-dimensional problems. In this work, we propose and analyze a semi-implicit dynamical low-rank…

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…

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…

Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…

We present and analyze a high-order discontinuous Galerkin method for the space discretization of the wave propagation model in thermo-poroelastic media. The proposed scheme supports general polytopal grids. Stability analysis and…

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…

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…

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…

Historically, the machine learning community has derived spectral decompositions from graph-based approaches. We break with this approach and prove the statistical and computational superiority of the Galerkin method, which consists in…

We consider wave propagation in a coupled fluid-solid region, separated by a static but possibly curved interface. The wave propagation is modeled by the acoustic wave equation in terms of a velocity potential in the fluid, and the elastic…

A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error…

A persistent challenge in predictive molecular modeling of thermoset polymers is to capture the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We…

In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in…

Fluctuating hydrodynamics provides a quantitative, large-scale description of many-body systems in terms of smooth variables, with microscopic details entering only through a small set of transport coefficients. Although this framework has…

To study materials phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels, are necessary. Attempts to do this in the static regime (i.e. zero temperature) have already been…

We develop a cut Discontinuous Galerkin method (cutDGM) for a diffusion-reaction equation in a bulk domain which is coupled to a corresponding equation on the boundary of the bulk domain. The bulk domain is embedded into a structured,…

This work explores the manner in which classical phase space distribution functions converge to the microcanonical distribution. We first prove a theorem about the lack of convergence, then define a generalization of the coarse-graining…

In this paper we propose a new finite element discretization for the two-field formulation of poroelasticity which uses the elastic displacement and the pore pressure as primary variables. The main goal is to develop a numerical method with…