Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation

By E. Boek, D. Yakovlev, T. Headen. 2009

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We have developed a computer algorithm to generate quantitative molecular representations (QMRs) of asphaltenes based on experimental data. First, we generate molecular representations using a Monte Carlo method. For this purpose, we use an extensive set of aromatic and aliphatic building blocks, which are sampled randomly from the corresponding distribution and then linked together using a connection algorithm. The building blocks can be taken from a predefined inventory or generated during run time. Manually prefabricated blocks ensure model flexibility, while automatically generated blocks allow us to build large aromatic sheets. We allow for both archipelago and peri-condensed structures to be generated. Then, we use a nonlinear optimization procedure to select a small subset of molecules that gives the best match with experimental data. These experimental data consist of molecular weight (MW), elemental analysis, and nuclear magnetic resonance (NMR) spectroscopy, including both 1H and13C data. First,...

Subfields: Analytical Chemistry, Mechanics of Materials, Ocean Engineering

View Paper: https://www.semanticscholar.org/paper/2d138dbdb1bbd50ae9d8b40dcd520bfd789c8025