Thermodynamic properties of asphaltenes through computer assisted structure elucidation and atomistic simulations. 1. Bulk Arabian light asphaltenes

This article describes a new method for estimating the thermodynamic properties of asphaltenes. To illustrate this methodology, we used a computer assisted structure elucidation software (SIGNATURE) to generate an ensemble of 10 isomers for Arabian Light (AL) asphaltenes compatible with (i) analytical data from elemental analysis, FT-IR spectroscopy, 1-D ¹H/ ¹³C solution NMR and vapor pressure osmometry and (ii) literature data on the molecular composition of asphaltenes. The 10 model isomers were packed into a 3-D periodic cell to form the condensed phase model for the fraction of bulk AL asphaltenes with a number average molar mass (M_n) approximately equal to 1280 Dalton. This cell was subsequently used in molecular dynamics (MD) simulations to estimate the molar volume, density, enthalpy, specific heat at constant pressure, solubility parameter, and isothermal compressibility of the AL asphaltene fraction. The results of the MD simulations compare favorably with the available experimental data.