Experimental And Mesoscopic Modeling Study Of Water/Crude Oil Interfacial Tension


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Many applications in the oil and gas industry require modeling physicochemical properties of complex mixtures. In this work, we propose a methodology to predict the interfacial tension of water/crude oils by modeling the composition of crude oil samples using a combined approach of experimental characterization, molecular representation (surrogate), and mesoscopic simulations such as dissipative particle dynamics (DPD). The methodology for molecular representation is based on the experimental analysis by separation of crude oil according to the number of carbon atoms in molecules into two fractions: C20- and C20+. A lumping approach was applied to the C(20-)fraction and a stochastic reconstruction approach was employed on the C20+ fraction. The influence of the different variables (chemical diversity and number of molecular types in the C20+ fraction) of the models was analyzed to propose surrogates based on building units with different functional groups. Based on a previous work (Steinmetz et al. J. Chem. Theory Comput. 2018, 14, 4438-4454), a thermodynamically consistent methodology was applied to obtain the DPD interaction parameters of the different chemical building units. DPD simulation on the model crude oil provides predictive values of the interfacial tension that are in good quantitative agreement with the experimental data.
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