Multiscale simulations of complex systems: computation meets reality

Abstract

Multiscale simulations are evolving into a powerful tool for exploring the nature of complex physical phenomena. We discuss two representative examples of such phenomena, stress corrosion cracking and ultrafast DNA sequencing during translocation through nanopores, which are relevant to practical applications. Multiscale methods that are able to exploit the potential of massively parallel computer architectures, will offer unique insight into such complex phenomena. This insight can guide the design of novel devices and processes based on a fundamental understanding of the link between atomistic-scale processes and macroscopic behavior.

Translocation of biomolecules through solid‐state nanopores: Theory meets experiments

“…From a modelling perspective, it is important to capture the essential features and understand the underlying mechanisms involved in the physical problem. 75 The choice of the model depends on the property of interest and the desired accuracy of the calculation. For example, calculation of the electric signals from the bases cannot be done by using purely classical methods like MC or MD.…”