Requirements of Multiscale Modeling

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  

These challenges specify the requirements for next-generation tools needed for a systematic approach to the design and control of electrochemical systems from molecules to devices. 

Existing quantum mechanics and molecular dynamics methods have not yet advanced to the stage where water can be reliably modeled by itself [148-151], much less when involved in electrochemical reactions at a surface [152]. An important requirement ofany general multiscale systems framework is that it must be able to enable the resolution of the unknowns in complex heterogeneous mechanisms. 

---