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

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.

[1]  Michael L. Greenfield,et al.  Effects of Polymer Modification on Properties and Microstructure of Model Asphalt Systems , 2008 .

[2]  S. Mukamel,et al.  Geometry and Excitation Energy Fluctuations of NMA in Aqueous Solution with CHARMM, AMBER, OPLS, and GROMOS Force Fields: Implications for Protein Ultraviolet Spectra Simulation. , 2008, Chemical physics letters.

[3]  Linbing Wang,et al.  Nanoscale modelling of mechanical properties of asphalt–aggregate interface under tensile loading , 2010 .

[4]  O. Mullins,et al.  Molecular Size and Structure of Asphaltenes from Various Sources , 2000 .

[5]  C. N. Lau,et al.  PROOF COPY 020815APL Extremely high thermal conductivity of graphene: Prospects for thermal management applications in nanoelectronic circuits , 2008 .

[6]  Liqun Zhang,et al.  FINAL REPORT - DEVELOPING MODEL ASPHALT SYSTEMS USING MOLECULAR SIMULATION , 2009 .

[7]  S. DeCanio,et al.  Molecular representations of Ratawi and Alaska north slope asphaltenes based on liquid- and solid-state NMR : Resid upgrading , 1994 .

[8]  M. Taylor,et al.  Preliminary Results on Molecular Modeling of Asphaltenes Using Structure Elucidation Programs in Conjunction with Molecular Simulation Programs , 1996 .

[9]  Aneesur Rahman,et al.  Correlations in the Motion of Atoms in Liquid Argon , 1964 .

[10]  Junmei Wang,et al.  Development and testing of a general amber force field , 2004, J. Comput. Chem..

[11]  Zhanping You,et al.  Molecular dynamics simulation of physicochemical properties of the asphalt model , 2016 .

[12]  Michael L. Greenfield,et al.  Analyzing properties of model asphalts using molecular simulation , 2007 .

[13]  Marcus G. Martin,et al.  Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for prediction of vapor-liquid coexistence curves and liquid densities , 2006 .

[14]  Steven G. Louie,et al.  Graphene at the Edge: Stability and Dynamics , 2009, Science.

[15]  Zhanping You,et al.  Rheological properties, low-temperature cracking resistance, and optical performance of exfoliated graphite nanoplatelets modified asphalt binder , 2016 .

[16]  Dallas N. Little,et al.  Use of Molecular Dynamics to Investigate Self-Healing Mechanisms in Asphalt Binders , 2011 .

[17]  Shaopeng Wu,et al.  Piezoresistivity of Graphite Modified Asphalt-Based Composites , 2003 .

[18]  F. Müller-Plathe.  A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity , 1997 .

[19]  V. Vacquier.  The measurement of thermal conductivity of solids with a transient linear heat source on the plane surface of a poorly conducting body , 1985 .

[20]  R W Hockney,et al.  Computer Simulation Using Particles , 1966 .

[21]  R. Ruoff,et al.  Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage , 2015, Science.

[22]  Zhanping You,et al.  Performance of asphalt binder blended with non-modified and polymer-modified nanoclay , 2012 .

[23]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[24]  G. Chilingarian,et al.  Asphaltenes and asphalts , 1994 .

[25]  Richard J. Sadus,et al.  Molecular Simulation of Fluids: Theory, Algorithms and Object-Orientation , 1999 .

[26]  H. Dan,et al.  Microstructure and Performance Analysis of Nanomaterials Modified Asphalt , 2011 .

[27]  Shaopeng Wu,et al.  Study on the graphite and carbon fiber modified asphalt concrete , 2011 .

[28]  Peng Wang,et al.  Influence of graphite on the thermal characteristics and anti-ageing properties of asphalt binder , 2014 .

[29]  B. Alder,et al.  Studies in Molecular Dynamics. I. General Method , 1959 .

[30]  Tamar Schlick,et al.  Pursuing Laplace's vision on modern computers , 1996 .

[31]  SUPARNA DUTTASINHA,et al.  Graphene: Status and Prospects , 2009, Science.

[32]  M. Nomura,et al.  Structure and Reactivity of Petroleum-Derived Asphaltene† , 1999 .

[33]  M. G. Martin.  MCCCS Towhee: a tool for Monte Carlo molecular simulation , 2013 .

[34]  P. Kollman,et al.  A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .

[35]  H. Bahia,et al.  Predicting low temperature physical hardening in asphalt binders , 2012 .

[36]  Yoke Khin Yap,et al.  Rheological Properties and Chemical Bonding of Asphalt Modified with Nanosilica , 2013, Journal of Materials in Civil Engineering.

[37]  S. L. Mayo,et al.  DREIDING: A generic force field for molecular simulations , 1990 .

[38]  Yoke Khin Yap,et al.  Rheological properties and chemical analysis of nanoclay and carbon microfiber modified asphalt with Fourier transform infrared spectroscopy , 2013 .

[39]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[40]  X. Krokidis,et al.  Influences on the stability of collagen triple-helix , 2014 .

[41]  D. W. Noid.  Studies in Molecular Dynamics , 1976 .

[42]  Derek D. Li,et al.  Chemical compositions of improved model asphalt systems for molecular simulations , 2014 .

[43]  Molecular modeling of EPON 862-DETDA polymer , 2012 .