Did You Miss the Webinar? Predicting Petroleum Fraction Thermophysical Properties - Advances in Mole

Presented by Dr. Marianna Yiannourakou

Using three examples of heavy petroleum fractions, 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.

[1] https://doi.org/10.1016/j.fluid.2018.07.001 [2] http://chem-siepmann.oit.umn.edu/siepmann/trappe/index.html#param_content

Attend this webinar and learn how these newly extended forcefields and correlation models can accelerate workflows, saving time and increasing productivity.