Density calculations of the asphalt model using Molecular Dynamics (MD) method with different force fields
Document Type
Conference Proceeding
Publication Date
1-1-2016
Abstract
© 2016 Taylor & Francis Group, London. The objective of this study is to simulate the asphalt binder using the Molecular Dynamics (MD) method, and the density and thermal conductivity of the asphalt model are calculated and evaluated. The asphalt model consists of three components: asphaltenes, aromatics, and saturates. The Dreiding Force Field and Amber Cornell Extension Force Field (ACEFF) were assigned to the model. The methods of steepest descent and conjugated gradient were used to optimize the energy of the MD system, and the Savitzky-Golay filter was employed to smooth the data. The model was built through a relatively low density system, and the NPT simulation was employed to equilibrate the MD model. The density of the model was computed after stabilizing system. The MD results show that the density of the asphalt model with different force fields differs and the density of the model with ACEFF is relatively close to that of the real asphalt.
Publication Title
Functional Pavement Design - Proceedings of the 4th Chinese-European Workshop on Functional Pavement Design, CEW 2016
Recommended Citation
Yao, H.,
Dai, Q.,
&
You, Z.
(2016).
Density calculations of the asphalt model using Molecular Dynamics (MD) method with different force fields.
Functional Pavement Design - Proceedings of the 4th Chinese-European Workshop on Functional Pavement Design, CEW 2016, 287-292.
http://doi.org/10.1201/9781315643274-30
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/13096