Principles of Multiscale Modeling

Investigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

Multiscale modeling approach for calculating grain-boundary energies from first principles

A multiscale modeling approach is proposed for calculating energies of tilt-grain boundaries in covalent materials from first principles over an entire misorientation range for given tilt axes. The method uses energies from density-functional calculations for a few key structures as input into a disclination structural-units model. This approach is demonstrated by calculating energies of ^001&-...

Role of atomic variability in dielectric charging: A first-principles-based multiscale modeling study

Middle-out Modeling of Multiscale Morphodynamics

How a fertilized egg develops into a multicellular organism remains one of the most challenging questions in biology. Novel techniques provides unprecedented high-resolution data on the spatiotemporal dynamics of the developing embryo. However, interpretation of these data requires both wet lab experiments and computational modeling (Oates et al., 2009). Here, we present a new modeling environm...

A FEM Multiscale Homogenization Procedure using Nanoindentation for High Performance Concrete

This paper aims to develop a numerical multiscale homogenization method for prediction of elasto-viscoplastic properties of a high performance concrete (HPC). The homogenization procedure is separated into two-levels according to the microstructure of the HPC: the mortar or matrix level and the concrete level. The elasto-viscoplastic behavior of individual microstructural phases of the matrix a...