Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures

A new method, called structure-oriented lumping (SOL), for describing the composition, reactions, and properties of complex hydrocarbon mixtures has been developed. Structure-oriented lumping represents individual hydrocarbon molecules as a vector of incremental structural features. A mixture of hydrocarbons is represented as a set of these vectors, each with an associated weight percent. The vector representation of molecules provides a convenient framework for constructing reaction networks of arbitrary size and complexity, for developing molecular-based property correlations, and for incorporating existing group contribution methods for the estimation of molecular thermodynamic properties. The SOL approach provides a foundation for molecular-based modeling of all refinery processes. This paper introduces the concepts and principles of structure-oriented lumping.