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  • Katherine Hollingsworth

Atomistic Simulations Prove Instrumental for Oil & Gas Industry: TOTAL S.A. Presents Joint Work

During 12 - 14 February we will attend a workshop on “Characterization and Modeling of Complex Reservoir Fluids” organized by the Society of Petroleum Engineers in Galveston, TX.

At this meeting, one of our longstanding industry partners, TOTAL S.A., will present recent joint work on predicting properties of heavy petroleum cuts.

Focusing on petroleum cuts containing intermediate and heavy compounds such as paraffins, naphthenes, and aromatics, an indirect method for heavy-cut property prediction was developed based on calculating thermoph

ysical properties for representative sets of molecules and fluids, using molecular simulations and thereof derived correlations.

Molecular simulations for fluids containing up to C40 compounds have been instrumental in developing the corresponding property correlations. All molecular simulations have been performed with Materials Design’s MedeA Environment using workflows involving classical molecular dynamics, Monte Carlo and semi-empirical methods.

The approach is promising for future applications with correlative methods (QSPR), machine learning (ML) and artificial intelligence (AI)

A link to the technical program can be found here:

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