An additive method for calculating the thermodynamic functions of heavy feedstock

A uniform additive method (UAM) has been developed for calculating the thermodynamic functions heat capacity C p ( T ), enthalpy Δ H ( T ), entropy Δ S ( T ), and Gibbs free energy Δ G ( T ) of both individual organic compounds with known molecular structure and heavy feedstock, using elemental anal...

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Bibliographic Details
Published in:Petroleum chemistry 2016-09, Vol.56 (9), p.805-811
Main Authors: Kadiev, Kh. M., Gyul’maliev, A. M., Kubrin, N. A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Complex systems
Enthalpy
Gibbs free energy
Industrial Chemistry/Chemical Engineering
Methods
Molecular structure
NMR
Nuclear magnetic resonance
Organic compounds
Raw materials
Thermodynamics
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Summary:A uniform additive method (UAM) has been developed for calculating the thermodynamic functions heat capacity C p ( T ), enthalpy Δ H ( T ), entropy Δ S ( T ), and Gibbs free energy Δ G ( T ) of both individual organic compounds with known molecular structure and heavy feedstock, using elemental analysis and 1 H NMR data. The principle of the UAM is that a molecule or a unit mass of molecules of a mixture with a complex structure is represented as a unit mass of individual structural moieties (descriptors), which are transferable from one system to another. A comparison with the results of calculating the thermodynamic functions by other methods shows their satisfactory agreement, thereby giving promise that the UAM can be applied to complex systems.
ISSN:0965-5441
1555-6239
DOI:10.1134/S0965544116090073