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An additive method for calculating the thermodynamic functions of heavy feedstock
Abstract A uniform additive method (UAM) has been developed for calculating the thermodynamic functions heat capacity C p (T), enthalpy ΔH(T), entropy ΔS(T), and Gibbs free energy ΔG(T) of both individual organic compounds with known molecular structure and heavy feedstock, using elemental analysis and 1H 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.
An additive method for calculating the thermodynamic functions of heavy feedstock
Abstract A uniform additive method (UAM) has been developed for calculating the thermodynamic functions heat capacity C p (T), enthalpy ΔH(T), entropy ΔS(T), and Gibbs free energy ΔG(T) of both individual organic compounds with known molecular structure and heavy feedstock, using elemental analysis and 1H 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.
An additive method for calculating the thermodynamic functions of heavy feedstock
Kadiev, Kh. M. (author) / Gyul’maliev, A. M. (author) / Kubrin, N. A. (author)
Petroleum Chemistry ; 56 ; 805-811
2016-09-01
7 pages
Article (Journal)
Electronic Resource
English
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