Multiscale model building

One lesson of these examples is that multiscale modeling is neither the exclusive domain of computational model building nor a fundamentally new idea. Indeed, in the deepest sense, the sentiment that animates all efforts at model building, whether analytical or computational, is of finding a minimal but predictive description of the problem of interest. 

The critical question for building models of the material world is the extent to which we can suppress an atom-by-atom description of the function of materials. As emergence of multiscale modeling reveals, even with increasing... 

Sprawling multiscale and multiphysics approaches promise to rapidly reproduce any kind of fuel cell response function if only sufficient input information is provided—the more complex the multiscale model, the more phenomena it can describe, finding answers without asking questions. The approaches that Michael and Andrei overview here follow a different guiding principle that drove our very first steps in Jiilich start with formulating a problem or question of scientific interest using appropriate scientific concepts, build a consistent model that then is developed and solved, and answer the relevant questions. While a number of new questions arise in the course of the study, select those which should be given priority to be solved and so forth. But the key rule is the simpler the model that provides consistent answers... 

Opportunities and Challenges for Multiscale Modeling of Sustainable Buildings... 

Lyubartsev has also developed a multiscale parameterisation method that has been used to systematically build a CG model of a DMPC bilayer. Lyubartsev uses an inverse Monte Carlo method to generate the CG parameters from an underlying atomistic simulation. The atomistic simulation trajectory is analysed to generate the radial distribution functions (RDFs) for the CG bead model. These RDFs can be converted into pairwise interaction potentials between the beads. The... 

Future trends in electrochemical engineering will be influenced by the need to develop molecular-based discoveries into new and improved products and processes. What is needed is to develop a multiscale systems approach that builds upon the traditional base of continuum-scale mathematical models. 

A variety of challenges arise when building models for molecular and multiscale systems. For the systems that have been studied to date, the following have been identified in nearly every instance ... 

Scale-up techniques used in heterogeneous catalysis are mainly outdated and ineffective. The knowledge base must be expanded, and a new workforce must be both educated and trained in the multiscale approach to build more fundamental, science-based models. 

---