Multiscale Modelling and Process Simulation

Reliable modelling of chemical processes depends on the accuracy of the physical properties used to describe each aspect of the combined system. However, most systems of interest are sufficiently complex that normal operations are data poor. Optimization increases the need for data and compounds the challenge. Using numerical simulation to estimate both the importance of physical properties and the properties themselves provides a way to meet that challenge. Connecting atomic and microscale behavior accessible through electronic structure calculations (commonly with intermediate descriptions using force fields) to continuum, macroscopic behavior requires a familiarity with multiple approaches and computational techniques. One of the most promising avenues of investigation is using molecular simulation techniques, either molecular dynamics or Monte Carlo, to calculate excess energy data in both stable and unstable regions. Correlating these data provides physical property relations analogous to traditional constitutive models that can be implemented at minimal cost to provide atomic scale insight for system level implementation.