Adaptability of molecular force fields to typical components in asphalt systems based on molecular simulation
Molecular simulation techniques have been widely applied in the microscopic mechanism research of asphalt,but the molecular structure theory and force field suitable for asphalt have not yet been established.The deviations of structural parameters(such as bond lengths and bond angles)and charge parameters of asphalt component molecules from quantum mechanics calculation results were compared by applying molecular force fields to verify the adaptability and accuracy of molecular simulation force fields to the asphalt molecular system.The results show that the deviations in molecular structural parameters from quantum calculation results are mainly attributed to the descriptions of electronegativity and conjugate effects of heteroatomic groups,and the overall discrepancies are small.Three force fields have a certain adaptability to the study of the asphalt molecular system.Among them,the parameters of bond lengths and charges are closer to the quantum mechanics calculation results.Regarding the distribution of the three molecular structural parameters of bond lengths and bond angles,the UFF force field has a slightly better overall performance,followed by the COMPASS Ⅱ force field.As for the distribution of charge parameters,the COMPASS Ⅱ force field has slightly higher accuracy,followed by the UFF force field,and the Dreiding force field is slightly lower.Overall,the COMPASS Ⅱ force field and UFF force field have higher adaptability and accuracy for the study of the asphalt molecular system.
road engineeringasphalt microstructuremolecular simulationmolecular force fieldmolecular structural parameterselectronic structure
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