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Appl. Sci. 2017, 7(1), 43; doi:10.3390/app7010043

Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method

1
Department of Civil and Environmental Engineering, Michigan Technological University, Houghton, MI 49931, USA
2
Scienomics SARL, 16 rue de l’Arcade, Paris 75008, France
3
Department of Mathematical Sciences, Michigan Technological University, Houghton, MI 49931, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Feipeng Xiao
Received: 18 November 2016 / Revised: 12 December 2016 / Accepted: 18 December 2016 / Published: 3 January 2017
(This article belongs to the Special Issue Advanced Asphalt Materials and Paving Technologies)
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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. View Full-Text
Keywords: molecular dynamics (MD); exfoliated graphite nanoplatelets; asphalt; glass transition temperature; viscosity; thermal conductivity molecular dynamics (MD); exfoliated graphite nanoplatelets; asphalt; glass transition temperature; viscosity; thermal conductivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Yao, H.; Dai, Q.; You, Z.; Bick, A.; Wang, M.; Guo, S. Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method. Appl. Sci. 2017, 7, 43.

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