Modifications of Internal Molecular Structures of Asphalt Components Due to Physical Aging
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
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کلید واژه: Molecular dynamics simulation, Physical aging, Asphaltene, Resin, Naphthene
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, aromatics, saturates, van der Waals, Bond stretching, Angle bending, Torsion, Inversion,
چکیده مقاله :
The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressureare considered in a molecular dynamics simulation framework. The simulations are carried out byvarying temperatures within the range from -35 ºC to 75 ºC and pressures within the range from 0.95atm to 1.1 atm. The outputs of the simulations give a clear idea about the internal structure ofmolecules in liquid state. Simulation results show that physical aging process causes increase in bondstretching, angle bending, and torsion energy. Application of high temperatures results in highstretching of asphalt atoms. At high temperature intermolecular van der Waals repulsion increases.Pressure variation has negligible effects on intra and inter-molecular energy changes. From inversionenergy values, the geometry of the molecules is found.
