Mesoscale simulations Lattice-Boltzmann

J. M. Yeomans, Mesoscale simulations lattice Boltzmann and particle algorithms, PhysicaA 369, 159 (2006). 

A comparison of mesoscopic simulation methods with MD simulations has been performed by Denniston and Robbins.423 They study a binary mixture of simple Lennard-Jones fluids and map out the required parameters of the mesoscopic model from their MD simulation data. Their mapping scheme is more complete than those of previous workers because in addition to accounting for the interfacial order parameter and density profiles, they also consider the stress. Their mapping consists of using MD simulations to parameterise the popular mesoscale Lattice Boltzmann simulation technique and find that a... 

As shown in Figure 26.3, both lattice Boltzmann gas (LBG) [37,38], direct simulation Monte-Carlo (DSM-C) [41], and off-grid particle methods such as DPD [42], and fluid particle method (FPM) [43] can be treated within a common methodological framework. This framework in the mesoscale consists the successive coarse-graining of the underlying molecular dynamics system. We can list its components as ... 

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). 

DuPin, M.M., HaUiday, L, and Care, C.M. (2006). A Multi-Component Lattice Boltzmann Scheme Towards the Mesoscale Simulation of Blood Flow. Med. Eng. Phys., Vol. 28, pp. 

Abstract In this chapter, the mesoscale computational methodology. Lattice Boltzmann Method (LBM), is introduced for the simulation of the interfacial Marangoni and Rayleigh elfects as described and discussed in Chap. 8. The fundamentals of LBM are briefly introduced and discussed. By the simulation using the LBM, some mechanisms and phenomena of the interfacial effect are studied, including the patterns of the interfacial disturbance for inducing the interfacial convections, conditions of initiating interfacial instability and interfacial convection as well as the effect on interfacial mass transfer. 

In order to overcome these difficulties, considerable effort has been devoted to the development of mesoscale simulation methods such as Dissipative Particle Dynamics [1-3], Lattice-Boltzmann [4-6], and Direct Simulation Monte Carlo [7-9]. The common approach of all these methods is to average out irrelevant microscopic details in order to achieve high computational efficiency while keeping the essential features of the microscopic physics on the length scales of interest. Applying these ideas to suspensions leads to a simplified, coarse-grained description of the solvent degrees of freedom, in which embedded maaomolecules such as polymers are treated by conventional molecular dynamics simulations. 

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