Developing High Precision Heat Capacity Correlations for Organic Solids and Liquids - Extending to Biofuels and Sugars

  • Author / Creator
  • There is a great need for easily accessible and accurate physical property data in the heavy oil industry, the pharmaceutical industry, and other heavy molecule guided productions. In recent years, high precision predictive correlations for isobaric heat capacities of heavy and ill-defined organic solids, liquids and ideal gases have been developed by the petroleum thermodynamics research team at the University of Alberta. The LaÅ¡tovka-Shaw and Dadgostar-Shaw correlations are based on the similarity variable concept, rooted in quantum mechanics. This concept is directly related to the routinely available elemental analysis, and is a solid foundation for further developing energy models. In this work, we aimed to first develop chemical family specific isobaric heat capacity correlations for solid and liquid hydrocarbons based on the LaÅ¡tovka-Shaw (solid) and Dadgostar-Shaw (liquid) correlations. Second, we aimed to extend the range of application for the two correlations to include heteroatom-rich bio-diesel (primarily liquids), and sugars (primarily solids). For the development of family specific correlations, we relied on mathematical optimization of the correlation’s universal coefficients, while preserving the same original functionality. Family specific forms were developed for solids: alkanes, alkenes, esters, and carboxylic acids; and for liquids: alkanes, naphthene, aromatic and unsaturated cyclics. As for the extension of the correlations, we introduced an adjusting parameter that is directly related to heteroatom weight percent. LaÅ¡tovka-Shaw’s correlation for solids was extended to sugars, and Dadgostar-Shaw’s correlation for liquids was extended to biofuels, with an absolute average relative error in prediction at around 5%. Published experimental and theoretical work indicate the need for optimizing methods for the estimation of isobaric heat capacity for various families and groups of compounds. Therefore, new modified forms of the LaÅ¡tovka-Shaw and Dadgostar-Shaw correlations were presented, expanding the prediction of isobaric heat capacities to high heteroatom containing compounds. This work recommends an extension of these correlations to industrially relevant feed materials, like biofuels and sugars, and ultimately pharmaceuticals and biomedical products.

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  • Degree
    Master of Science
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