Multiscale modelling and simulation: a position paper

Abstract

One contribution of 13 to a Theme Issue 'Multi-scale systems in fluids and soft matter: approaches, numerics and applications' . We argue that, despite the fact that the field of multiscale modelling and simulation has enjoyed significant success within the past decade, it still holds many open questions that are deemed important but so far have barely been explored. We believe that this is at least in part due to the fact that the field has been mainly developed within disciplinary silos. The principal topics that in our view would benefit from a targeted multidisciplinary research effort are related to reaching consensus as to what exactly one means by 'multiscale modelling', formulating a generic theory or calculus of multiscale modelling, applying such concepts to the urgent question of validation and verification of multiscale models, and the issue of numerical error propagation in multiscale models. Moreover, we believe that this would, in principle, also lay the foundation for more efficient, well-defined and usable multiscale computing environments. We believe that multidisciplinary research to fill in the gaps is timely, highly relevant, and with substantial potential impact on many scientific disciplines.

The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers

“…to conduct high fidelity predictive modeling and simulation at scales relevant to mechanical engineering. [11][12][13] We begin with an investigation of the properties of grapheneepoxy nanocomposites at the atomistic scale by performing extensive testing of the nanocomposite properties from elastic to failure regimes. Remarkably, the expected enhancement in the toughness of the epoxy resin through the addition of graphene 2D nanoparticles is found to be negligible in such atomistic simulations.…”

Reply to commentaries on “System Dynamics at Sixty: The Path Forward”

“…I fully agree. In addition to Anderson's examples, there is a robust literature exploring these issues in other domains (a small sample includes Lättiläa et al, 2010;Hoekstra et al, 2014;Brailsford et al, 2018). In the spirit of Jay's method (master the state of the art in all relevant disciplines, then build on it and innovate to improve the rigor, reliability and impact of the work), system dynamics modelers should explore the progress made in this rapidly evolving area and collaborate with others who have developed successful hybrid modeling methods.…”

A framework for multi-scale modelling

“…The art of multi-scale modelling is then to propose a good compromise between CPU performance and accuracy by selecting the most relevant parts of the domain at an appropriate scale. Finding a proper accuracy metrics and the right balance between precision and CPU requirements is a wide open question [9]. We believe that MMSF will contribute to exploring these highly relevant issues.…”

“…As a result, in most of the multi-scale applications found in the literature, methodology is entangled with the specificity of the problem and researchers keep reinventing similar strategies under different names. A more developed discussion of the status of multi-scale modelling in various scientific communities is presented in this Theme Issue [9].…”