DEVELOPMENT OF A COMPOSITIONAL DEFINITION OF JET AND DIESEL FUELS USING A NOVEL AUTOMATED COMPOUND CLASSIFICATION SCHEME

摘要

With the introduction of alternative fuels into fleet inventories has risen the question of what constitutes an acceptable fuel as a drop-in replacement for current petroleum based fuels. Current specification based testing may no longer be appropriate and a more compositional based analysis is desirable. While many studies of specific compound classes on a limited number of fuel samples have been published, a broadly scoped analysis has been lacking. Presented here is an expansive analysis of a library of nearly 1100 worldwide jet and diesel fuels, including petroleum-derived fuels in addition to synthetic and hydrorefined alternative fuels. This survey was possible through the use of a novel automated chemical component classification scheme which is enabled by a set of selection rules that operate on either the molecular formula or IUPAC name from a previously generated "hit list." Compositional profiles based on chemical compound class, average carbon number, carbon number distributions and degrees of unsaturation have been established. The compositional profile database constitutes a rich source of information that includes lists of compounds that populate each compound class, rates of occurrence of each observed compound by fuel type, and relative concentrations. In addition, the profiler has proven to be a useful tool for rapid interpretation of other gas chromatography-mass spectrometry (GC-MS) fuel analyses. A brief overview of the compositional profiler will be given, followed by some examples of its use in interpreting GC-MS data as well as the compositional information and trends derived through statistical analysis of the compositional profile database.