Coarse-grained molecular dynamics CGMD

An alternative mesoscale approach for high-level molecular modeling of hydrated ionomer membranes is coarse-grained molecular dynamics (CGMD) simulations. One should notice an important difference between CGMD and DPD techniques. CGMD is essentially a multiscale technique (parameters are directly extracted from classical atomistic MD) and it... 

Calculating the structural properties of the component from its chemical composition (e.g., for the case of polymer electrolyte membrane fuel cell (PEMFC) electrodes, by using coarse-grain molecular dynamics (CGMD)) (Fig. 10)... 

Coarse-grained molecular dynamics (CGMD) simulations have become a viable tool to unravel self-organization phenomena in complex materials and to analyze then-impact on physicochemical properties (Malek et al., 2007 Marrink et al., 2007 Peter and Kremer, 2009). Various MD simulations to study microstructure formation in catalyst layers will be discussed. The impact of structures obtained on pore surface wettability, water distribution, proton density distribution, and Pt effectiveness will be evaluated. 

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