Dynamic coupling between particle-in-cell and atomistic simulations
نویسندگان
چکیده
منابع مشابه
Adaptive resolution simulations coupling atomistic water to dissipative particle dynamics.
Multiscale methods are the most efficient way to address the interlinked spatiotemporal scales encountered in soft matter and molecular liquids. In the literature reported hybrid approaches span from quantum to atomistic, coarse-grained, and continuum length scales. In this article, we present the hybrid coupling of the molecular dynamics (MD) and dissipative particle dynamics (DPD) methods, br...
متن کاملDynamic coupling of a finite element solver to large-scale atomistic simulations
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that follows the geometry defined by atomistic data. On this mesh, different multiphysics problems can be solved to obtain distributions of physical quantities of inter...
متن کاملNumerical simulations of a fluid-particle coupling
We present numerical simulations of a model of coupling between a inviscid compressible fluid and a pointwise particle. The particle is seen as a moving interface, through which interface conditions are prescribed. Key points are to impose those conditions at the numerical level, and to deal with the coupling between an ordinary and a partial differential equations.
متن کاملDynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding.
We present a dynamic coarse-graining technique that allows one to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSMs), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pullin...
متن کاملModeling Dynamic Fracture Using Large-scale Atomistic Simulations
We review a series of large-scale molecular dynamics studies of dynamic fracture in brittle materials, aiming to clarify questions such as the limiting speed of cracks, crack tip instabilities and crack dynamics at interfaces. This chapter includes a brief introduction of atomistic modeling techniques and a short review of important continuum mechanics concepts of fracture. We find that hyperel...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review E
سال: 2020
ISSN: 2470-0045,2470-0053
DOI: 10.1103/physreve.101.053307