Mesoscale model acceleration

Fio. 4. Types of multiscale modeling and solution strategies. Hybrid models (one model at each scale) apply well when there is separation of scales (onion or nested-type models). When there is lack of separation of scales, mesoscale models need to be developed where the same technique (e.g., MD or MC) is accelerated. Alternatively, multigrid (heterogeneous) hybrid models can be employed where the unresolved degrees of freedom are determined from a finer scale model and passed to a coarser scale model. 

As can be seen from Eq. (5.100), the virtual-mass force reduces the drag and lift forces by a factor of 1 /y. The buoyancy force is not modified because we have chosen to define it in terms of the effective volume Vpy. We remind the reader that the mesoscale acceleration model for the fluid seen by the particle A j must be consistent with the mesoscale model for the particle phase A p in order to ensure that the overall system conserves momentum at the mesoscale. (See Section 4.3.8 for more details.) As discussed near Eq. (5.14) on page 144, this is accomplished in the single-particle model by constraining the model for Apf given the model for Afp (which is derived from the force terms introduced in this section). Thus, as in Eqs. (5.98) and (5.99), it is not necessary to derive separate models for the momentum-transfer terms appearing in Apf. 

In order to complete our discussion on momentum transfer, we must consider the final forms of the mesoscale acceleration models in the presence of all the fluid-particle forces. When the virtual-mass force is included, the mesoscale acceleration models must be derived starting from the force balance on a single particle ... 

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). 

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