Coarse-graining scale and effectiveness of hydrodynamic modeling

Coarse graining

Multiscale simulations For nearly all systems of interest to us, the most transferrable and fundamental description of matter is one that invokes quantum mechanics. At the highest level of accuracy, this amounts to solving Schrodinger’s equation for all of the subatomic particles in a system. Computationally, many approximations need to be made in order to use ab initio methods, and even these ...

Towards a Multi-Scale Model of Cartilage: Coarse-Graining Glycosaminoglycans

Background: Articular cartilage is an avascular tissue that serves to reduce the frictional load between contacting bones in load bearing joints. The tissue consists of a sparse population of chondrocytes (≈ 2% by volume) embedded in an extracellular matrix (ECM). Aggrecan and type-II-collagen are the two primary macromolecules constituting the ECM and play distinct yet complementary biomechani...

Predictive coarse-graining

Brute-force molecular dynamics simulations are limited by the exuberant number of degrees of freedom and the relatively small time-steps. As a result, only relatively small assemblies of molecules over small time spans are accessible with current and foreseeable computational capabilities. In order to overcome this limitation, coarse-grained models have been proposed which employ a much smaller...

Shape-Based Coarse Graining

Neutral Emergence and Coarse Graining

We introduce the concept of neutral emergence (defined by analogy to an information theoretic view of neutral evolution), and discuss how it might be used in the engineering of robust emergent systems. We describe preliminary results from an application to coarse graining of cellular automata.