Coarse-Grained Molecular Dynamics: Dissipation Due to Internal Modes
We describe progress on the issue of pathological elastic wave reflection in atomistic and multiscale simulation. First we briefly review Coarse-Grained Molecular Dynamics (CGMD). Originally CGMD was formulated as a Hamiltonian system in which energy is conserved. This formulation is useful for many applications, but recently CGMD has been extended to include generalized Langevin forces. Here we describe how Langevin dynamics arise naturally in CGMD, and we examine the implication for elastic wave scattering.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15013345
- Report Number(s):
- UCRL-JC-146707; TRN: US200802%%1168
- Resource Relation:
- Journal Volume: 701; Conference: 2001 Materials Research Society Fall Meeting, Boston, MA, Nov 26 - Nov 30, 2001
- Country of Publication:
- United States
- Language:
- English
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