Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Coarse-grained molecular dynamics CGMD simulations

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... [Pg.363]

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. [Pg.233]

See other pages where Coarse-grained molecular dynamics CGMD simulations is mentioned: [Pg.205]    [Pg.610]    [Pg.205]    [Pg.610]    [Pg.303]    [Pg.129]    [Pg.312]    [Pg.330]    [Pg.336]    [Pg.187]   
See also in sourсe #XX -- [ Pg.363 , Pg.364 , Pg.365 , Pg.366 , Pg.409 ]



SEARCH



Coarse

Coarse grain

Coarse grain simulations

Coarse graining

Coarse-grain molecular dynamics

Coarse-grained molecular dynamics

Coarseness

Dynamic simulation

Dynamical simulations

Grain Molecular Dynamics

Grain coarse-grained

Grained Molecular Dynamics Simulations

Grained Simulations

Molecular Dynamics Simulation

Molecular dynamics simulation coarse-grained

Molecular simulations

© 2024 chempedia.info