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

Abstract

AbstractA generic framework for the representation of multicomponent molecular solid‐liquid phase diagrams in the form of digraphs is presented. Pure components, eutectic points, and saturation points in the solid‐liquid composition space are represented as vertices of the digraph. These vertices are connected to form edges on the basis of the adjacency matrix, which is constructed by following a set of generic rules derived from the Gibbs phase rule. These edges form the boundaries of high‐dimensional saturation varieties. Included in the framework is a procedure for plotting high‐dimensional isobaric and isothermal isobaric phase behavior in the form of projections and cuts. With this framework, solid‐liquid phase behavior of multicomponent systems can be easily represented and studied. Applications include facilitation of experimental development of high‐dimensional phase diagrams and synthesis of crystallization‐based separation processes. The latter is illustrated with the separation of a quinary mixture.