Details
| Original language | English |
|---|---|
| Pages (from-to) | 57-104 |
| Number of pages | 48 |
| Journal | Computers, Materials and Continua |
| Volume | 19 |
| Issue number | 1 |
| Publication status | Published - 2010 |
Abstract
In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macro-scale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated into the finite element method (FEM) which is used to simulate engineering structures such as an aircraft panel or a vehicle chassis. A new type of finite element is required for force fields that include multi-body potentials. These elements take into account not only bond stretch but also bending, torsion and inversion without using rotational degrees of freedom. Since natural lengths and angles are implemented as intrinsic material parameters, the developed molecular dynamic finite element method (MDFEM) starts with a conformational analysis. By means of carbon nan-otubes and elastomeric material it is demonstrated that this pre-step is needed to find an equilibrium configuration before the structure can be deformed in a succeeding loading step.
Keywords
- Carbon nanotubes, Continuum mechanics, Elastomeric material, Force fields, Molecular dynamic finite element method (MDFEM), Particle mechanics
ASJC Scopus subject areas
- Materials Science(all)
- Biomaterials
- Mathematics(all)
- Modelling and Simulation
- Engineering(all)
- Mechanics of Materials
- Computer Science(all)
- Computer Science Applications
- Engineering(all)
- Electrical and Electronic Engineering
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In: Computers, Materials and Continua, Vol. 19, No. 1, 2010, p. 57-104.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The Molecular Dynamic Finite Element Method (MDFEM)
AU - Nasdala, Lutz
AU - Kempe, Andreas
AU - Rolfes, Raimund
PY - 2010
Y1 - 2010
N2 - In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macro-scale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated into the finite element method (FEM) which is used to simulate engineering structures such as an aircraft panel or a vehicle chassis. A new type of finite element is required for force fields that include multi-body potentials. These elements take into account not only bond stretch but also bending, torsion and inversion without using rotational degrees of freedom. Since natural lengths and angles are implemented as intrinsic material parameters, the developed molecular dynamic finite element method (MDFEM) starts with a conformational analysis. By means of carbon nan-otubes and elastomeric material it is demonstrated that this pre-step is needed to find an equilibrium configuration before the structure can be deformed in a succeeding loading step.
AB - In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macro-scale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated into the finite element method (FEM) which is used to simulate engineering structures such as an aircraft panel or a vehicle chassis. A new type of finite element is required for force fields that include multi-body potentials. These elements take into account not only bond stretch but also bending, torsion and inversion without using rotational degrees of freedom. Since natural lengths and angles are implemented as intrinsic material parameters, the developed molecular dynamic finite element method (MDFEM) starts with a conformational analysis. By means of carbon nan-otubes and elastomeric material it is demonstrated that this pre-step is needed to find an equilibrium configuration before the structure can be deformed in a succeeding loading step.
KW - Carbon nanotubes
KW - Continuum mechanics
KW - Elastomeric material
KW - Force fields
KW - Molecular dynamic finite element method (MDFEM)
KW - Particle mechanics
UR - http://www.scopus.com/inward/record.url?scp=79951992813&partnerID=8YFLogxK
U2 - doi:10.3970/cmc.2010.019.057
DO - doi:10.3970/cmc.2010.019.057
M3 - Article
AN - SCOPUS:79951992813
VL - 19
SP - 57
EP - 104
JO - Computers, Materials and Continua
JF - Computers, Materials and Continua
SN - 1546-2218
IS - 1
ER -