Dissipative particle dynamics
Dissipative particle dynamics (DPD) has become over the last decade a popular method for simulating dynamical and rheological properties of both simple and complex fluids. It is a stochastic simulation technique, which was initially devised by Hoogerbrugge and Koelman [1] [2] to avoid the lattice artifacts of Lattice Gas Automata and to tackle hydrodynamic time and space scales beyond those available with molecular dynamics (MD). It was subsequently reformulated and slightly modified by Espanol [3] to ensure the proper thermal equilibrium state.
DPD is an off-lattice mesoscopic simulation technique which involves a set of particles moving in continuous space and discrete time. Particles represent whole molecules or fluid regions, rather than single atoms, and atomistic details are not considered relevant to the processes addressed. The particles’ internal degrees of freedom are then integrated out and replaced by simplified pairwise dissipative and random forces, so as to locally conserve momentum and ensure correct hydrodynamic behaviour. The main advantage of this method is that it gives access to longer time and length scales compared to what is achievable by conventional MD simulations.
References
- ^ P. J. Hoogerbrugge and J. M. V. A. Koelman. Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhysics Letters, 19(3):155–160, JUN 1 1992
- ^ J. M. V. A. Koelman and P. J. Hoogerbrugge. Dynamic simulations of hard-sphere suspensions under steady shear. Europhysics Letters, 21(3):363–368, JAN 20 1993
- ^ P. Espanol and P. B. Warren. Statistical-mechanics of dissipative particle dynamics. Europhysics Letters, 30(4):191–196, MAY 1 1995