TY - JOUR

T1 - Cross-scale numerical simulations using discrete particle models

AU - Dzwinel, W.

AU - Alda, W.

AU - Yuen, D. A.

PY - 1999/1/1

Y1 - 1999/1/1

N2 - We propose a concept for a homogenous computational model in carrying out cross-scale numerical experiments on liquids. The model employs the particle paradigm and comprises three types of simulation techniques: molecular dynamics (MD), dissipative particle dynamics (DPD) and smoothed particle hydrodynamics (SPH). With respect to the definition of the collision operator, this model may work in different hierarchical spatial and time scales as: MD in the atomistic scale, DPD in the mesoscale and SPH in the macroscale. The optimal computational efficiency of the three types of cross-scale experiments are estimated in dependence on: the system size N-where N is the number of particles - and the number of processors P employed for computer simulation. For the three-hierarchical-stage, as embodied in the MD-DPD-SPH model, the efficiency is proportional to N 8/7 but its dependence on P is different for each of the three types of cross-scale experiments. The problem of matching the different scales is discussed.

AB - We propose a concept for a homogenous computational model in carrying out cross-scale numerical experiments on liquids. The model employs the particle paradigm and comprises three types of simulation techniques: molecular dynamics (MD), dissipative particle dynamics (DPD) and smoothed particle hydrodynamics (SPH). With respect to the definition of the collision operator, this model may work in different hierarchical spatial and time scales as: MD in the atomistic scale, DPD in the mesoscale and SPH in the macroscale. The optimal computational efficiency of the three types of cross-scale experiments are estimated in dependence on: the system size N-where N is the number of particles - and the number of processors P employed for computer simulation. For the three-hierarchical-stage, as embodied in the MD-DPD-SPH model, the efficiency is proportional to N 8/7 but its dependence on P is different for each of the three types of cross-scale experiments. The problem of matching the different scales is discussed.

KW - Cross-scale simulations

KW - Dissipative particle dynamics

KW - Molecular dynamics

KW - Parallel implementation

KW - Smoothed particle dynamics

UR - http://www.scopus.com/inward/record.url?scp=0006253623&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006253623&partnerID=8YFLogxK

U2 - 10.1080/08927029908022107

DO - 10.1080/08927029908022107

M3 - Article

AN - SCOPUS:0006253623

VL - 22

SP - 397

EP - 418

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 6

ER -