Digital design of crystalline solids

Abstract

We report on some recent developments to create tools (mathematical models and their implementation as software design aids) to improve the workflow during conceptual design of crystalline solid processes. We focus on one particular tool that is capable of predicting the shape and morphology of crystalline particles using only the following input data, (1) crystal structure, (2) atom-atom force field, and (3) specified solvent. The key outputs are the steady-state growth shape and morphology of the crystals, and the “shape triangle” which gives graphical information about the influence of design variables (temperature, supersaturation, solvent) on the resulting shape and morphology of the crystal. More detailed outputs are also provided (e.g., periodic bond chain networks, growth spiral shapes, etc.) for use by the more sophisticated user. The tool can be used alone or in combination with other tools that have been developed recently to aid in the design of crystallization processes.