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Predicting Petroleum Fraction Thermophysical Properties - Advances in Molecular Simulation

Using three examples of heavy petroleum fractions, Senior Scientist, Dr. Marianna Yiannourakou, demonstrates the reliability and predictive power of molecular simulations for thermophysical property calculations:

• VLE properties of cyclic and polycyclic molecules:

Recent advances using an extension [1] of the TraPPE-UA [2] forcefield, considering the molecules as fully flexible in cycles as well as in side chains, are presented through VLE computations on a set of 33 compounds comprising between 5 and 28 carbon atoms, including naphthenic hydrocarbons, aromatic hydrocarbons, naphthenoaromatics and thiophenic compounds.

• Correlations for ideal heat capacity and enthalpy with temperature:

New correlations are proposed with only three independent parameters, which can be evaluated from molecular quantum chemistry simulations at the semi-empirical level. In a given chemical family they correlate well with carbon number or other structural parameters, providing robust prediction methods for engineers.

• Compositional modeling of crude oils:

Reliable modeling of how average properties like STO density or average molecular weight are related with composition details such as aromaticity or C1-C36 distribution.


Tue, August 28th: 
10 am PDT / 11 am MST / 12 pm CDT /1 pm EST USA / 7 pm Europe (CEST)

Wed, August 29th:
7 am Pacific / 4 pm Europe (CEST)

Thu, August 30th:
8 am Europe (CEST) / 11:30 am India (IST) / 2 pm China (CST) / 3 pm Japan (JST)




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