Coarse-grained molecular dynamics CG-MD

Particle-based simulation techniques include atomistic MD and coarse-grained molecular dynamics (CG-MD). Accelerated dynamics methods, such as hyperdynamics and replica exchange molecular dynamics (REMD), are very promising for circumventing the timescale problem characteristic of atomistic simulations. Structure and dynamics at the mesoscale level can be described within the framework of coarse-grained particle-based models using such methods as stochastic dynamics (SD), dissipative particle dynamics (DPD), smoothed-particle hydrodynamics (SPH), lattice molecular dynamics (LMD), lattice Boltzmann method (IBM), multiparticle collision dynamics (MPCD), and event-driven molecular dynamics (EDMD), also referred to as collision-driven molecular dynamics or discrete molecular dynamics (DMD). 

In the following, the key issues and related models at different scales in PEMFCs are outlined in Section 3.2. In Section 3.3, the multi-scale strategies across neighboring scales are summarized and compared. The typical applications based on coarse-grained molecular dynamics (CG-MD) method areal so exhibited to discuss the multi-scale modeling techniques in PEMFC. However, there are still some major challenges and limitations in these modeling and simulations, as summarized in Section 3.4. 

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