Multiscale simulation of the responses of discrete nanostructures to extreme loading conditions based on the material point method

Abstract

A particle-based multiscale simulation procedure is being developed that includes a concurrent link between the Material Point Method (MPM) and Dissipative Particle Dynamics (DPD) and a hierarchical bridge from Molecular Dynamics (MD) to DPD. In this paper, an interfacial scheme is presented that can be used to effectively cast spatial discretization at different scales into a unified MPM framework. The advantage to the approach is that the interactions among discrete nanostructures under extreme loading conditions can be simulated without the need for master/slave nodes as required in the Finite Element Method and other similar mesh-based methods. The proposed multiscale simulation scheme is applied to representative cases: tensile extension of a single nanobar, isothermal compression of a cube-shaped nanoparticle in a highpressure fluid, and the behavior of nanosphere pairs and nanosphere-nanorod assemblies in a confining fluid for different initial arrangements of the components. The concurrent DPD/MPM results are in good qualitative agreement with the predictions obtained using a DPD-only description and all-atom MD, but require much less computational time as compared to all-atom

An improved smoothed molecular dynamics method with high‐order shape function

“…Typical concurrent multiscale methods include finite‐element and atomic method, 6 atomistic/dislocation/continuum coupling method, 7 quasi‐continuum method, 8,9 bridging scale method, 10‐13 bridging domain method, 14,15 atomic‐to‐continuum blending method, 16,17 coupling of length scales method 18 . In the far‐field region, the finite element method, 6,7 the smoothed particle hydrodynamics (SPH) method, 19 the reproducing kernel particle method (RKPM), 11 the meshless local Petrov‐Galerkin (MLPG) method, 20 the material point method (MPM) 21,22 , the peridynamics method (PD), 23 and the dissipative particle dynamics/smoothed dissipative particle dynamics (DPD/SDPD) method 24,25 have been used. Miller et al 26 reviewed the accuracy and efficiency of fourteen multiscale methods based on a unified framework.…”

Stochastic Material Point Method for Analysis in Non-Linear Dynamics of Metals

“…Hence, Eulerian methods [28,29]. To date, MPM and its extensions have been applied successfully to explosion problems [30], impact and penetration problems [1,31,32], fluid-solid interaction problems [33,34] and so on. However, all of the developments in MPM have so far focused on deterministic problems.…”

Hierarchical multiscale simulations of crystalline β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX): Generalized interpolation material point method simulations of brittle fracture using an elastodamage model derived from molecular dynamics

“…A feature common to these approaches is that MD simulations are used to provide details of the physics at the nanoscale and the MPM-a continuum-based particle method appropriate for simulating physical processes that involve large deformation, multiphase (solid, liquid, and gas) interaction, fracture, and fragmentation-is used to simulate the continuum-level response using material models that are based on the MD results. As a particle-based meshless method at the continuum level, MPM has the advantage that the material deformation under extreme loading conditions can be simulated without the need for master/slave nodes as required in the Finite Element Method and other mesh-based methods (Chen et al, 2012;Jiang et al, 2015). Shen and Chen (2005) investigated the delamination of tungsten film from a silicon substrate using both MD and MPM.…”

“…The predicted metal debris cloud agrees well with the results from shock wave experiments. Recently, we developed a particle-based multiscale simulation procedure that includes a concurrent link between the MPM and Dissipative Particle Dynamics (DPD), and a sequential bridge from MD to DPD (Chen et al, 2014a;Jiang et al, 2015). However, these studies were mainly focused on simulations of metallic single crystals and other materials with relatively simple crystal structures (such as face-centered cubic and body-centered cubic) rather than low-symmetry, anisotropic crystal structures characteristic of HMX and most other organic molecular materials.…”