An atomistic-to-continuum molecular dynamics: theory, algorithm, and applications
From MaRDI portal
Publication:2309206
DOI10.1016/j.cma.2016.03.048zbMath1436.82027OpenAlexW2337467855WikidataQ57944959 ScholiaQ57944959MaRDI QIDQ2309206
Publication date: 30 March 2020
Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cma.2016.03.048
phase transitioncontinuum mechanicsmolecular dynamicsmultiscale simulationnon-equilibrium molecular dynamics
Micromechanics of solids (74M25) Molecular, statistical, and kinetic theories in solid mechanics (74A25) Basic methods in statistical mechanics (82M99)
Related Items
Coupling of an atomistic model and bond-based peridynamic model using an extended Arlequin framework, Continuum mechanics as a computable coarse-grained picture of molecular dynamics, Effect of a linear parameter on the brittle fracture of an elastic layer with a circular hole, Implementation of isotension ensemble in molecular dynamics, Multi-scale modelling of arterial tissue: linking networks of fibres to continua, One-dimensional moving window atomistic framework to model long-time shock wave propagation
Cites Work
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Coarse-grained atomistic simulation of dislocations
- Comments on a continuum-related Parrinello-Rahman molecular dynamics formulation
- A bridging domain method for coupling continua with molecular dynamics
- Continuum interpretation of virial stress in molecular simulations
- RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
- A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
- Coupling of atomistic and continuum simulations using a bridging scale decomposition.
- Connecting molecular dynamics to micromorphic theory. I: Instantaneous and averaged mechanical variables
- Connecting molecular dynamics to micromorphic theory. II: Balance laws
- A critique of atomistic definitions of the stress tensor
- Peridynamic states and constitutive modeling
- Multiscale boundary conditions in crystalline solids: theory and application to nanoindentation
- A multiscale molecular dynamics method for isothermal dynamic problems using the seamless heterogeneous multiscale method
- A new look at the atomic level virial stress: on continuum-molecular system equivalence
- Application of An Atomistic Field Theory to Nano/Micro Materials Modeling and Simulation
- A coarse‐grained molecular dynamics model for crystalline solids
- On multiscale non‐equilibrium molecular dynamics simulations
- Reproducing kernel hierarchical partition of unity, Part I?formulation and theory
- Non-reflecting boundary conditions for atomistic, continuum and coupled atomistic/continuum simulations
- On (Andersen-)Parrinello-Rahman molecular dynamics, the related metadynamics, and the use of the Cauchy-Born rule
