Multiscale modeling structure-property relationships

As with the development of new catalysts, effective new materials benefit from a thorough understanding of structure/property relationships. This involves multiscale modeling and experimental efforts in surface science, including morphology. Enabling the use of new materials will also require extensive development of new nano- and microfabrication techniques, including biodirected or self-assembly syntheses. 

FIGURE 1.5 Multiscale modeling in computational pharmaceutical solid-state chemistry. Here DEM and FEM are discrete and finite element methods MC, Monte Carlo simulation MD, molecular dynamics MM, molecular mechanics QM, quantum mechanics, respectively statistical approaches include knowledge-based models based on database analysis (e.g., Cambridge Structure Database [32]) and quantitative structure property relationships (e.g., group contributions models [33a]). 

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