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.
