Representation of high-dimensional, molecular solid-liquid phase diagrams

A generic framework for the representation of multicomponent molecular soli d-liquid phase diagrams in the form of digraphs is presented. Pure componen ts, eutectic points, and saturation points in the solid-liquid composition space are represented as vertices of the digraph. These vertices are connec ted to form edges on the basis of the adjacency matrix, which is constructe d by following a set of generic rules derived from the Gibbs phase rule. Th ese edges form the boundaries of high-dimensional saturation varieties. Inc luded in the framework is a procedure for plotting high-dimensional isobari c and isothermal isobaric phase behavior in the form of projections and cut s. With this framework, solid-liquid phase behavior of multicomponent syste ms can be easily represented and studied. Applications include facilitation of experimental development of high-dimensional phase diagrams and synthes is of crystallization-based separation processes. The latter is illustrated with the separation of a quinary mixture.