We develop a general multiscale method for coupling atomistic and continuum simulations using the framework of the heterogeneous multiscale method (HMM). Both the atomistic and the continuum models are formulated in the form of conservation laws of mass, momentum and energy. A macroscale solver, here the finite volume scheme, is used everywhere on a macrogrid; whenever necessary the macroscale ...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and continuum models through the device of the finite element method which permits a reduction of the full set of atom-istic degrees of freedom. The present pape...

We present a procedure to obtain Coarse-Grained (CG) models for aqueous polysaccharide solutions that are transferable over different degrees of polymerization and different polysaccharide concentrations based on atomistic Molecular Dynamics (MD) simulations. This is achieved by a hybrid procedure combining Boltzmann Inversion (BI) and the Multiscale Coarse-Graining (MS-CG) method. In order to ...

We propose and analyze a goal-oriented a posteriori error estimator for the atomisticcontinuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic and continuum regions to compute a quantity of interest to within a given tolerance. We apply the algorithm to the computation of the structure of a crystallogr...

We simulate the dynamic and temperature depen dent behavior of two di erent Micro Electro Mechanical Systems MEMS by utilizing recently developed par allel codes which enable a coupling of length scales The novel techniques used in this simulation accurately model the behavior of the mechanical components of MEMS down to the atomic scale by combining the power of an atomistic simulation with th...

Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The...