Coupling Methods for Continuum Model with Molecular Model
نویسندگان
چکیده
Coupling methods for continuum models with molecular models are developed. Two methods are studied here: an overlapping domain decomposition method, which has overlapping domain, and an edge-to-edge decomposition method, which has an interface between two models. These two methods enforce the compatibility on the overlapping domain or interface nodes/atoms by the Lagrange multiplier method or the augmented Lagrangian method.
منابع مشابه
Inelastic Continuum Modeling of Carbon Nanotube,s Behavior Using Finite Element Method
This paper describes a continuum model for analyzing the inelastic behavior of a single walled carbon nanotube (SWCNT) in different loading conditions. Because of limitations in using molecular dynamics (and other atomic methods) to model the failure load of the SWCNT, continuum mechanics methods are considered in this paper. Based on some experimental and theoretical results, an elasto-plastic...
متن کاملDynamics of Macro–Nano Mechanical Systems; Fixed Interfacial Multiscale Method
The continuum based approaches don’t provide the correct physics in atomic scales. On the other hand, the molecular based approaches are limited by the length and simulated process time. As an attractive alternative, this paper proposes the Fixed Interfacial Multiscale Method (FIMM) for computationally and mathematically efficient modeling of solid structures. The approach is applicable to mult...
متن کاملCOUPLING MODEL FOR MULTI-COMPONENT GAS PERMEATION PROCESS
A gas permeation model (Coupling Model) has been developed which has the flexibility to be used for different membrane module configurations. The aim of this work is to predict the performance of a single stage gas separation process using membranes and provide a comprehensive description of process parameters like flow rates, composition, stage cut and stream pressure. The significant feature ...
متن کاملConnecting Atomistic-to-Continuum Coupling and Domain Decomposition
Many atomistic/continuum coupling algorithms utilize an overlapping subdomain method, where boundary data for local solves in atomistic and discretized continuum subdomains is provided from local solves in neighboring subdomains. Such coupling algorithms are closely related to the classical alternating Schwarz domain decomposition method, although little to no convergence or error analysis exis...
متن کاملCoupling Methods for Multiscale Simulations and Adaptive Modeling Uncertainty Quantification in Atomistic-to-Continuum Methods for Complex Molecular Systems
In this talk, we will present our recent progress on the development of multiscale approaches for coupling concurrent models used to describe phenomena spanning different spatial scales. The main approach is based on the Arlequin framework in which a reference particle model, supposedly intractable, is replaced by a coupled model that blends solutions from small and large scale models [1,2]: mo...
متن کامل