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Thursday, March 6 • 4:30pm - 6:30pm
Poster: Predicting Solubility Parameters of Asphaltene Molecular Models Using Molecular Simulations, Mohan Boggara, Rice University

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Production of crude oil routinely suffers from asphaltene precipitation and deposition in the reservoir and in the wellbore. Such depositions lead to significant operational and economic losses of millions of dollars to the energy industry. To predict and prevent asphaltene depositions, thorough thermo-physical characterization of crude oils is an important and significant endeavor. Current state-of-the-art industry standard thermo-physical characterization of crude oils still suffers from the lack of good predictive models and experiments. Our group focuses on the development and implementation of advanced thermodynamic models and experiments to address the thermo-physical characterization and the phase behavior of crude oils. In order to improve predictive capabilities of the thermodynamic models molecular level understanding of crude oil mixtures is the key. Specific focus of the work presented here is on predicting the solubility parameters (SP) of asphaltene models. SP is one of the key molecular parameters that can be directly related to derived thermodynamic properties as well as properties such as density and refractive index (RI). Two molecules with close SP are expected to mix at molecular level. Previous work in the group has shown a simple relationship between RI and density (one-third rule) that allows calculation of either property at any temperature and pressure by measuring their values at some standard T&P conditions. Using MD simulations, we will predict SP for various solvents and validate against experimental data in the literature. More importantly, we will predict SP for putative asphaltene models and use them as starting points for our in-house experiments in measuring solubility parameters (via density and RI measurements) of various crude oils containing asphaltenes. Overall, this work will serve as a starting point in validating the accuracy of available asphaltene models and using such validated molecular models to study the dynamics/kinetics of asphaltene precipitation and aggregation.


Thursday March 6, 2014 4:30pm - 6:30pm
BRC Exhibit Hall Rice University 6500 Main Street at University, Houston, TX 77030