Document Type
Article
Publication Date
1-3-2017
Department
Department of Civil, Environmental, and Geospatial Engineering; Department of Mathematical Sciences
Abstract
This Molecular Dynamics (MD) simulation paper presents a physical property comparison study between exfoliated graphite nanoplatelets (xGNP) modified and control asphalt models, including density, glass transition temperature, viscosity and thermal conductivity. The three-component control asphalt model consists of asphaltenes, aromatics, and saturates based on previous references. The xGNP asphalt model was built by incorporating an xGNP and control asphalt model and controlling mass ratios to represent the laboratory prepared samples. The Amber Cornell Extension Force Field (ACEFF) was used with assigned molecular electro-static potential (ESP) charge from NWChem analysis. After optimization and ensemble relaxation, the properties of the control and xGNP modified asphalt models were computed and analyzed using the MD method. The MD simulated results have a similar trend as the test results. The property analysis showed that: (1) the density of the xGNP modified model is higher than that of the control model; (2) the glass transition temperature of the xGNP modified model is closer to the laboratory data of the Strategic Highway Research Program (SHRP) asphalt binders than that of the control model; (3) the viscosities of the xGNP modified model at different temperatures are higher than those of the control model, and it coincides with the trend in the laboratory data; (4) the thermal conductivities of the xGNP modified asphalt model are higher than those of the control asphalt model at different temperatures, and it is consistent with the trend in the laboratory data.
Publication Title
Applied Sciences
Recommended Citation
Yao, H.,
Dai, Q.,
You, Z.,
Bick, A.,
Wang, M.,
&
Guo, S.
(2017).
Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics (MD) method.
Applied Sciences,
7(1), 43.
http://doi.org/10.3390/app7010043
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/1951
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Version
Publisher's PDF
Publisher's Statement
© 2017 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). Publisher’s version of record: https://doi.org/10.3390/app7010043