Optimal particle controller for coupled continuum/MD fluid simulation

Heterogeneous multiscale method for the modeling of complex fluids and micro-fluidics

“…It is therefore desirable to develop hybrid numerical methods that are based on a combination of the continuum and molecular formulations, in order to take the advantage of both the efficiency of the continuum models and the accuracy of the molecular models. Indeed this has been the theme of much recent work [2][3][4][5][6][7] and is again the theme of the present paper.…”

Analytical and numerical study of coupled atomistic-continuum methods for fluids

“…Several DD type of multiscale methods have been proposed in recent years [1][2][3][4][5][6][7][8]. These methods differ from each other in one or both of the aspects mentioned above.…”

“…Based on the information exchanged in the overlapping region, these methods can be divided into two classes: Refs. [1][2][3][4][5][6] use the strategy of exchanging velocity: The velocity from the continuum model is imposed on the particle dynamics in the overlapping region, and the particle dynamics provides the velocity boundary condition for the continuum model. In contrast, Refs.…”

“…In Ref. [4], the desired average velocity at the boundary of the p-region was achieved by using a particle velocity transformation. Ref.…”

Connecting Atomistic-to-Continuum Coupling and Domain Decomposition

“…Subdomain solves require only local energy functionals for the atomistic and continuum domains, and thus a global energy functional is never needed. This type of "back-and-forth" iteration process is employed by methods for many different atomistic/continuum coupling problems, including the FEAt method [17], as well as the coupling schemes proposed by Li et al [19,20,21], Hadjiconstantinou [14,15,38], Werder et al [37], Tang and Aluru [35], and Nie et al [26,27].…”