E-Dissertationen: Search
Now showing items 1-3 of 3
The Weak Coupling Method for Coupling Continuum Mechanics with Molecular Dynamics
(2009-04-17)
For the global behavior of solids in structural mechanics of nonlinear processes, local effects on the atomistic level play an important role. Often a direct numerical simulation of the macroscopic behavior by a complete ...
Fluid Density Approximation for an Implicit Solvent Model
(2007)
The microscopic simulation of molecules in solution is a highly challenging task. An explicit simulation of the entire solute-solvent system is often unfeasible due to the high number of degrees of freedom necessary in ...
Upscaling from Atomistic Models to Higher Order Gradient Continuum Models for Crystalline Solids
(2004)
In this work a new upscaling scheme for the derivation of a continuum mechanical model from an atomistic model for crystalline solids is developed. The scheme, called the inner expansion technique, is based on a Taylor ...