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Inicio » Actividades I+D > Publicaciones 2015 > Dissipative Particle Dynamics: A Method ...
artículo en libro
"Dissipative Particle Dynamics: A Method to Simulate Soft Matter Systems in Equilibrium and Under Flow"
C. Pastorino and A. Gama Goicochea
"Selected Topics of Computational and Experimental Fluid Mechanics", Volume XXV, Eds. J. Klapp, G. Ruíz, A. Medina, A. López and L.D.G. Sigalotti, Springer Book Series: Environmental Science and Engineering: Environmental Science, Springer-Verlag (2015) 51-79
ISBN: 978-3-319-11486-6 (hardcover)
978-3-319-11487-3 (eBook)
We provide examples and a concise review of the method of Dissipative Particle Dynamics (DPD), as a simulation tool to study soft matter systems and simple liquids in equilibrium and under flow. DPD was initially thought as a simulation method, which in combination with soft potentials, could simulate “fluid particles” with suitable hydrodynamic correlations. Then DPD evolved to a generic “thermostat” to simulate systems in equilibrium and under flow, with arbitrary interaction potential among particles. We describe the application of the method with soft potentials and other coarse-grain models usually used in polymeric and other soft matter systems. We explain the advantages, common problems and limitations of DPD, in comparison with other thermostats widely used in simulations. The implementation of the DPD forces in a working Molecular Dynamics (MD) code is explained, which is a very convenient property of DPD. We present various examples of use, according to our research interests and experiences, and tricks of trade in different situations. The use of DPD in equilibrium simulations in the canonical ensemble, the grand canonical ensemble at constant chemical potential, and stationary Couette and Poiseuille flows is explained. It is also described in detail the use of different interaction models for molecules: soft and hard potentials, electrostatic interactions and bonding interactions to represent polymers. We end this contribution with our personal views and concluding remarks.
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