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

✍ Scribed by Weiqing Ren

• Book ID: 104021715
• Publisher: Elsevier Science
• Year: 2007
• Tongue: English
• Weight: 407 KB
• Volume: 227
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1016/j.jcp.2007.09.007

✦ Synopsis

The stability and convergence rate of coupled atomistic-continuum methods are studied analytically and numerically. These methods couple a continuum model with molecular dynamics through the exchange of boundary conditions in the continuum-particle overlapping region. Different coupling schemes, including velocity-velocity, flux-velocity, velocity-flux and flux-flux, are studied. It is found that the velocity-velocity and flux-velocity schemes are stable. The flux-flux scheme is weakly unstable. The stability of the velocity-flux scheme depends on the parameter T c which is the length of the time interval between successive exchange of boundary conditions. It is stable when T c is small and unstable when T c is large. For steady-state problems, the flux-velocity scheme converges faster than the other coupling schemes.