Thermodynamic properties of asphaltenes through computer assisted structure elucidation and atomistic simulations. 1. Bulk Arabian light asphaltenes
作者： Mamadou S. Diallo , Alejandro Strachan , Jean-Loup Faulon , William A. Goddard
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摘要: Abstract This article describes a new method for estimating the thermodynamic properties of asphaltenes. To illustrate this methodology, we used computer assisted structure elucidation software (SIGNATURE) to generate an ensemble 10 isomers 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 (ii) literature on molecular composition The model were packed into 3-D periodic cell form condensed phase fraction bulk AL number average molar mass (M n) approximately equal 1280 Dalton. was subsequently in dynamics (MD) simulations estimate volume, density, enthalpy, specific heat at constant pressure, solubility parameter, isothermal compressibility asphaltene fraction. results MD compare favorably available experimental data.
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