Available online at www.sciencedirect.

com

ScienceDirect
International Journal of Pavement Research and Technology 11 (2018) 205–212
www.elsevier.com/locate/IJPRT

Study on the microscopic friction between tire and asphalt

pavement based on molecular dynamics simulation
Yue Hou a, Hanfei Zhang a, Jiangfeng Wu a, Linbing Wang b,c,⇑, Haocheng Xiong a
a
National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China
b
Joint USTB-Virginia Tech Lab on Multifunctional Materials, USTB, Beijing, China
c
Virginia Tech, Blacksburg, VA 24061, United States

Received 9 September 2016; received in revised form 13 June 2017; accepted 5 September 2017
Available online 18 September 2017

Abstract

Good pavement friction performance between tire and asphalt pavement is the prerequisite to ensure traffic safety and driving com-
fortability. In this paper, the microscopic friction between tire and asphalt pavement is studied using the Material Studio and LAMMPS
software. A 3D contact model of tire, asphalt layer and the substrate layer is established. The Molecular Dynamics (MD) simulation is
conducted to simulate the friction behavior under different environments. The influence of different environmental conditions including
vehicle speed (20–120 km/h) and pavement surface temperature (
30 to 35 °C) on the pavement surface friction coefficient is also stud-
ied. Simulation results show that vehicle speed and pavement surface temperature have significant effects on the friction coefficient at
microscale.
Ó 2017 Chinese Society of Pavement Engineering. Production and hosting by Elsevier B.V. This is an open access article under the CC BY-NC-ND
license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Keywords: Microscopic friction; Tire and asphalt pavement; Molecular dynamics simulation; Temperature

1. Introduction tion including molecular interaction forces, adhesion effect

With the rapid development in economy, more and
more asphalt pavements are under construction all through
the world [1]. The good friction properties are very impor-
tant to ensure traffic safety and driving comfortability.
Currently, there are many studies on the mechanism of skid
resistance on asphalt pavement, which are mostly focused
on macroscopic friction based on continuum mechanics
[2,3]. In general, there are four causes of tire-pavement fric-
⇑ Corresponding author at: Joint USTB-Virginia Tech Lab on Multi-
functional Materials, USTB, Beijing, China, Virginia Tech, Blacksburg,
VA 24061, United States.
E-mail addresses: alladin@outlook.com (Y. Hou), 1099174042@qq.
com (H. Zhang), wujiangfeng2008@163.com (J. Wu), wangl@vt.edu
(L. Wang), pocketbear@hotmail.com (H. Xiong).
Peer review under responsibility of Chinese Society of Pavement
Engineering.
between the tire and the pavement, deformation of the con-
tact surface and micro-cutting of the pavement asperity. It
is easy to understand that the molecular interaction forces
will significantly affect the tire-pavement friction since the
micro-scale interaction forces will form the force at
macro-scale. For adhesion effect between the tire and the
pavement, it will affect the pavement skid resistance signif-
icantly under dry conditions and will have a small impact
when the pavement surface is wet. For deformation of
the contact surface, this factor is dependent on the compo-
nents and quality of the pavement surface. A large defor-
mation may cause a large friction. For micro-cutting of
the pavement asperity, it is also obvious that the more seri-
ous the micro-cutting is, the larger friction there will be on
the surface. Actually the fundamental mechanism of the
tire-asphalt pavement friction is very complex [4] and there
are many impact factors affecting the friction performance,

https://doi.org/10.1016/j.ijprt.2017.09.001
1996-6814/Ó 2017 Chinese Society of Pavement Engineering. Production and hosting by Elsevier B.V.
This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
206 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212
including the tire type, pavement structure characteristics,
pavement material characteristics, aggregate gradation,
wet and dry condition, vehicle speed [5]. Current studies
show that the traditional friction analysis at macro-scale
cannot fully reveal the intrinsic mechanism of friction
between tire and asphalt pavement. Chu et al. [6] suggests
that the micro texture of asphalt pavement determines
the actual contact area between tire and pavement, which
influences the intermolecular force and adhesion force [6].
Fredrik et al. [7] consider that the higher the average height
of microstructure is and the larger the density distribution
of asphalt pavement is, the better the anti-sliding perfor-
mance of asphalt pavement is [7]. Although the current
researches have studied the relationship between the char-
acteristic of pavement structure and anti-sliding perfor-
mance, it is still difficult to characterize the microscopic
structure and complex morphology of tire-asphalt pave-
ment at nanoscale and discover the corresponding relation-
ship fundamentally. It is therefore necessary to introduce
nano-tribology principle [8] and evaluate the mechanism
of micro-friction between tire and asphalt pavement.
Some researchers have conducted studies on the pave-
ment friction behavior from nanoscale. The study on
nano-friction by Ruan and Bhushan [9] showed that sur-
face adhesion energy or surface force is the direct cause
of contact deformation and adhesion [9]. Yoshizawa
et al. [10] concluded that stick slip is caused by the change
of interface phase and adhesion energy [10]. With the
increasing of sliding speed, the amplitude of friction
reduces and its frequency increases. Mo et al. [11] used
molecular dynamics method to simulate the friction pro-
cess between amorphous carbon probe and the diamond
matrix [11]. Grierson et al. [12] studied the adhesion and
friction properties at nanoscale with the Atomic Force
Microscope (AFM) [12].
Although there have been some progress in the pave-
ment micro-friction area, the fundamental mechanism of
tire-asphalt pavement is still not well understood. In this
paper, a three-dimensional contact model of tire and
asphalt pavement is established. The micro-friction mecha-
nism of tire and pavement is analyzed using Molecular
Dynamics (MD) simulation. The model is composed of
three parts including the asphalt molecular model repre-
senting the asphalt pavement surface layer, silicon dioxide
representing the aggregate layer, and polyisoprene mole-
cules representing the tire. The relationship among vehicle
speed, the pavement temperature and the friction coeffi-
cient are studied at micro-scale and compared with the
experimental data.
2. Molecular dynamics (MD) simulation
2.1. MD simulation process
The commonly used methodology to study the tire-
pavement interaction is the macroscale friction mechanics,
where the basic assumption is that the object of the study is
a continuous and compact entity without considering the
influence of tire and pavement microstructure and surface
texture. The aforementioned literature review has shown
that the microstructure of the tire and pavement will play
a very important role in the macro friction. Moreover,
when the scale reaches the nano-scale, the macroscale fric-
tion mechanics is unable to be employed for analysis. After
a long period of exploration, researchers found that MD
simulation method derived from statistical physics can be
applied to the study of friction at the microscale. MD sim-
ulation has been previously used in the field of chemical
engineering, materials science, physics, biology and medi-
cine, especially in the development of new materials, which
can avoid the waste of manpower, material and time
caused by the repetitive tests. However, applying MD sim-
ulation to tire-pavement friction mechanism analysis is a
new attempt. The basic idea of molecular dynamics in
tire-pavement friction is to establish a particle system to
simulate the friction phenomena, in which the continuous
medium is considered as the particle system composed of
atoms or molecules. The classical mechanics equations,
such as Hamilton equation, Lagrange equation, Newton
equation, etc. are adopted to solve the trajectory of each
particle [13]. On this basis, the qualitative estimation of
the material properties and the quantitative research on
the microscopic process are obtained. The corresponding
macroscopic and dynamic static characteristics of the fric-
tion system are obtained by statistical physics theory [14].
A basic MD simulation process for tire-pavement fric-
tion is shown in Fig. 1. The tire-asphalt pavement MD sys-
tem is first established and the initial state is set. By
applying the suitable force field, the model can be con-
structed solidly. By solving the atom motion equations,
the micro-friction behavior between tire and pavement
can be obtained. One thing that should be noted that is
the vast difference exist between the calculation results by
macroscale friction mechanics and the one by MD simula-
tion. There are mainly two reasons: the first is for the
Fig. 1. MD simulation process of tire-pavement friction.
 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212
microscale, MD simulation is based on the ideal perfect
model while there will exist unpredictable and uncontrolled
inherent defects in tire-pavement structure at macroscale;
the second is the size effect, which is commonly seen for
most engineering materials. Mechanical properties at dif-
ferent scales may be different. Nevertheless, the use of
tire-pavement friction using MD simulation can help us
better understand how the microstructure, the micro-
texture and the micro-interaction forces will affect the fric-
tion behavior, which builds a solid foundation for bridging
between different scales on tire-pavement friction. Note
that the friction studied in this research is the sliding
friction.
The Large-scale Atomic/Molecular Massively Parallel
Simulator (LAMMPS) software [15] and Material Studio
software are selected to conducted molecular dynamics
simulation.
2.2. Establish the contact model of tire and pavement
The asphalt molecular model is built according to the
work of Storm et al. [16] who adopted a simple three-
component method dividing asphalt into asphaltene, resin
and oil [16]. In our study, docosane is selected as the oil,
1,7-dimethyl-naphthalene is selected as the resin, and a typ-
ical asphaltene molecules model shown in Fig. 2 is also used.
The content of the three components are shown in Table 1
based on the assumption that ratio of carbon atoms in paraf-
fins and naphthenes is 72.2:27.8. The model contains an aro-
matic ring group and a number of short branches based on
the NMR test results by Artok et al. [17].
2.3. Establish contact model of asphalt pavement and tire
Material Studio software is used to build the basic
model. Combine docosane, 1,7-dimethyl-naphthalene and
asphaltene molecular together into asphalt molecular
Fig. 2. A typical asphaltene molecular model.
Table 1
Composition of molecules in asphalt molecular model.
Number of Number of 1,7-dimethyl- Molecule number
asphaltene naphthalene of C22H46
5 27 41
207
model by using amorphous cell tools, and add silica crys-
tals as the aggregate base layer and a single chain of
poly-isoprene as the tire. The build layer tool is used to
set all parts in an appropriate place, as shown in Fig. 3.
On the basis of this model, the mis2lmp function in
LAMMPS software is used to obtain the original atomic
coordinates, generate the corresponding data file, and con-
vert the model to the file which can be read and used by
Material Studio software.
2.4. Determine the initial state of the system
In order to simulate the actual tire-road contact system,
the periodic boundary condition in x, y direction and
shrink boundary condition in z direction are adopted.
There are many atom types in the model and the carbon
atom distribution of the polymer mixture is complex. We
currently use COMPASS force field for the tire (poly-
isoprene) and asphalt microstructure and ReaxFF force
field for the aggregate (silica crystal). In order to optimize
the model into a reasonable state, the energy of system is
minimized by controlling the temperature maintaining at
278 K and doing relaxation in 10 ps, where
1 ps = 1  10
12 s. When the distance between tire mole-
cules and asphalt molecules changing from 0 Å to 7 Å,
the minimum value of the energy increased at first and then
decreased, as shown in Table 2. Note that the minimum
energy is obtained based on the non-dimensional calcula-
tion of energy/epsilon during energy minimization, where
the unit of energy is eV and the epsilon value is an energy
parameter which is directly relevant to the atom type.
Because the energy is minimized and the process of
relaxation is controlled by the same temperature, the sys-
tem has the same kinetic energy. The change of energy is
only due to the change of the position of the atoms in
the system. Considering the energy value, energy minimiza-
tion step number and relaxation balance step number, we
can finally determine that it is the most suitable model
when the distance between polyisoprene molecule chain
and asphalt molecular layer is 5 Å.
2.5. MD simulation between the asphalt pavement and tire
The relevant parameters of the simulation using
LAMMPS software are needed to be set first, such as the
time step, frequency of the output, result options and so
on [14]. The total time steps of the simulation are 2  105
steps, and every time step is 1 fs, where 1 fs = 1  10
15 s.
Output the results for 1000 time steps including atomic
coordinate, interfacial interaction and the total kinetic
Mass fraction Mass fraction of Mass fraction
of asphaltene/% 1,7-dimethyl-naphthalene/% of C22H46/%
20.7 19.7 59.6
208 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212

Fig. 3. Contact model between the tire and asphalt pavement.

Table 2
10 °C,
5 °C, 0 °C, 5 °C, 10 °C, 15 °C, 20 °C, 25 °C,
Relaxation result of different distance models between tire and pavement. 30 °C, and 35 °C. The simulation velocity is ranging from
Distance between tire and Minimum Energy Number of 20 km/h to 120 km/h.
asphalt molecule d/Å energy minimization relaxation
step steps
3. Simulation results and discussion
0 1.1893 216 1200
1 1.1923 218 1300
2 1.2239 195 1200 3.1. Data processing of simulation
3 1.4959 154 1000
4 1.1695 244 1300 The interaction forces between the molecular chains of
5 1.1396 134 1100 polyisoprene and molecular layer of asphalt on the y and
6 1.1930 228 1300
z directions can be calculated using computer tools. Eq.
7 1.1671 248 1300
(1) is adopted as the governing equation to calculate the
friction coefficient between tire and pavement
energy. Minimize the energy of system at the temperature F ¼ lN ð1Þ
of 278 K, and relax in 100 fs to obtain the stable initial
state. where l is the friction coefficient under different environ-
By giving a constant velocity in y direction on the poly- ment condition, F is the friction force, and N is the force
isoprene molecular chain, it can simulate the interaction which is perpendicular to the ground.
between the poly-isoprene molecular chain and asphalt The output results are set at every 1000 steps in the sim-
molecular layer, which is presumed as friction in molecular ulation process, where the friction coefficient obtained is an
scale. According to the actual system state, we chose NVT array consisting of 200 numerical values. In order to reduce
ensemble, where NVT means constant-temperature and the influence of the extreme value and ensure the accuracy
constant-volume, and Nose method to control the temper- of friction coefficient by statistical average, data in confi-
ature of system. Verlet integration algorithm is employed dence level of 0.95 is chosen to do geometric mean.
to obtain the trajectories of molecular velocity.
The pavement temperature varies greatly in different 3.2. Effect of vehicle speed on friction coefficient
regions and different seasons. It will also have an impact
on the physical and chemical properties of asphalt and also When the vehicle speed is 20 km/h, 40 km/h and 60 km/
affect the aggregation state of asphalt molecules. The h, respectively, and the pavement temperature ranges from
molecular motion is also increasing with the increase of
30 °C to 35 °C, the change of friction coefficient with
temperature. According to the extreme temperature in temperature is calculated as shown in Fig. 4. The friction
most regions of China, we chose the pavement temperature coefficient decreases with the increase of the vehicle speed.
changes from
30 °C to 35 °C and increase the tempera- In the high temperature and the low temperature, the trend
ture for every 5 °C, i.e.
30 °C,
25 °C,
20 °C,
15 °C, of friction coefficient changes over temperature is not
 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212 209

Fig. 4. Friction coefficient under different vehicle speed and pavement temperature.

obvious. From
10 °C to 10 °C, the friction coefficient
increases with the increasing of pavement temperature
and reaches the maximum value at 10 °C. This is because
at low temperature, the molecule movements are slowing
down and the molecular interaction forces are therefore
small. With the increasing of pavement surface tempera-
ture, more molecule vibration and motion occur, indicating
a larger interaction force. For temperature rising from 10 °
C to 50 °C, the torsion angle between the aromatic ring
increases and the layered stacking structure of asphaltene
will be destroyed. The softening point of asphalt is reached
with the increasing of temperature, and therefore the fric-
tion coefficient decreases.
In order to analyze the effect of vehicle velocity on
friction coefficient, the average friction coefficient under
different pavement temperature (
10 °C, 10 °C, and 30 °
C) and different vehicle speed (20 km/h–120 km/h) are sim-
ulated, as show in Fig. 5. As the increases of the vehicle
speed, the intermolecular forces between the pavement
and the tire decrease. When the vehicle speed is low, tire
and asphalt molecules can take greater intermolecular
interaction and thus result in larger friction coefficient;
when the vehicle speed is faster, speed is no longer the main
factors affecting the friction coefficient. The molecular
interaction between tire and asphalt decreases while its
influence on the friction coefficient decreases. When the
polyisoprene molecular chain pass through the asphalt
molecular layer faster, it has less influence on the asphalt
molecular layer, so as to the relative position of atoms
and the deformation of asphalt molecule.
210 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212

Fig. 5. Trend of friction coefficient with vehicle speed.

3.3. Effect of the pavement temperature on friction coefficient
When the vehicle speed is 20 km/h, 40 km/h and
60 km/h, respectively, and the pavement temperature
ranges from
30 °C to 35 °C, the friction coefficient at
every 5 °C is simulated. The average simulation results
are then compared with the experimental results by Li
et al. [18], as shown in Fig. 6. By comparing the test value
and the simulation value, the change trend of the friction
coefficient with the pavement temperature is studied.
Simulation results are in good agreement with experi-
mental values. However, it is also observed that the calcu-
lated friction coefficient by simulation is much smaller than
the one in the experiments. This is because we currently use
a simplified MD model of tire-pavement system and the
molecule numbers are not sufficiently large due to the lim-
itation of our instrument. Results from the simplified
model can only accurately reflect the trends of molecular
forces and adhesion effects between tire and pavement.
When the pavement temperature is under
5 °C, the fric-
tion coefficient increases with the decrease of the tempera-
ture. When the temperature is in the range of
5 °C to 10 °
C, the friction coefficient increases obviously with the
increase of temperature. The simulated friction coefficient
is much smaller than the coefficient value obtained from
the experiments. It may be caused by the simplification of
the tire molecular structure due to our limited computation
power, which results in the insufficient number of molecules.
In the change trend of friction coefficient, there are some
differences between the simulation results and the measured
 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212 211

Fig. 6. Trend of friction coefficient with pavement temperature.

values. When the pavement temperature is more than
10 °C, the test values still have a small increase with the
temperature increases until to 20 °C and reaches the maxi-
mum friction coefficient. However, the maximum friction
coefficient of simulation results appears at about 10 °C
with a clear downward trend after researching the peak
value.
This is because that the test value is measured by the
pendulum apparatus, which cannot reflect the friction state
under the high speed of the vehicle [19,20], while the simu-
lation set the poly-isoprene at high constant speed. With
the increasing of temperature, the torsion angle between
the aromatic ring increases and the layered stacking struc-
ture of asphaltene will be destroyed. The softening point of
asphalt is reached with the increasing of temperature, and
therefore the friction coefficient decreases. Also note that
our current model only deals with a sliding friction between
tire and pavement at microscale and a simplified asphalt
MD model is used, where the model can be refined at
microscale and mesoscale based on another atomistic
structure [21–25].
4. Conclusions
Good pavement friction performance between tire and
asphalt pavement is the prerequisite to ensure traffic safety
212 Y. Hou et al. / International Journal of Pavement Research and Technology 11 (2018) 205–212
and comfortability. In this paper, the microscopic friction
between tire and asphalt pavement is studied using the
Material Studio and LAMMPS software. A 3D contact
model of tire, asphalt layer and the substrate layer system
is established. The Molecular Dynamics (MD) simulation
is conducted to simulate the friction behavior under differ-
ent environments and analyze the influence of different
environmental conditions including vehicle speed (20–
120 km/h) and pavement surface temperature (
30 to
35 °C) on the pavement surface friction coefficient. Simula-
tion results show that vehicle speed and pavement surface
temperature have significant effects on the friction coeffi-
cient at microscale. It should be mentioned that the accu-
racy of the simulation can be improved as compared with
the microscopic experimental data. Due to the instrumental
limitation, we are unable to conduct the microscopic fric-
tion experiments. This issue should be addressed in the
future developments of this methodology.
Acknowledgements
The research performed in this paper is supported
by National Natural Science Foundation of China
(No. 41372320), and the Fundamental Research Funds
for the Central Universities (06500036).
References
[1] Federal Highway Administration, Highway Safety Improvement
Program, Pavement Friction, Washington DC, 2010.
[2] C. Zorowski, Mathematical prediction of dynamic tire behavior, Tire
Sci. Technol. 25 (1973) 117–199.
[3] Z.J. Liu, H.Q. Liu, Z.Y. Zhang, Characterization of pavement texture
and research progress on testing technology of anti-sliding perfor-
mance, Road Eng. 4 (2012) 62–65.
[4] C.T. Wang, Z.Q. Yao, M. Chen, Automotive Tribology, Shanghai
Jiaotong University Press, Shanghai, 2002.
[5] P. Cao, Study on Effects of Texture and Contaminants to Skid
Resistance of AsPhant Pavement, Wuhan University of Technology,
Wuhan, 2009.
[6] X.M. Chu, Y. Li, X.P. Yan, J. Wan, Development of skid resistance
evaluation based on asphalt pavement micro-texture, Comput.
Commun. 25 (1) (2007) 61–65.
[7] G. Fredrik, Slip based tire-road friction estimation, Automatica 33
(6) (1997) 1087–1099.
[8] W.O. Winer, Future trends in tribology, Wear 136 (1990) 19–27.
[9] J. Ruan, B.J. Bhushan, Atomic-scale and micro-scale friction studies
of graphite and diamond using friction force microscopy, J. Appl.
Phys. 76 (9) (1994) 5022–5035.
[10] H. Yoshizawa, Y.L. Chen, J. Israelachvili, Recent advances in
molecular level understanding of adhesion, friction and lubrication,
Wear 168 (1–2) (1993) 161–166.
[11] Y. Mo, K.T. Turner, I. Szlufarska, Friction laws at the nanoscale,
Nature 457 (2009) 1116–1119.
[12] D.S. Grierson, E.E. Flater, R.W. Carpick, Accounting for the JKR-
DMT transition in adhesion and friction measurements with atomic
force microscopy, J. Adhes. Sci. Technol. 19 (2005) 291–311.
[13] S.Z. Wen, Nanotribology, Tsinghua University Press, Peking, 1998.
[14] L.M. Yan, S.H. Zhu, Theory and Practice of Molecular Dynamics
Simulation, Science Press, Peking, 2013.
[15] S. Plimpton, Fast parallel algorithms for short-range molecular
dynamics, J. Comput. Phys. 117 (1) (1995) 1–19.
[16] D.A. Storm, J.C. Edwards, S.J. DeCanio, Eric Y. Sheu, Molecular
representations of ratawi and Alaska North Slope asphaltenes based
on liquid and solid state NMR, Energy Fuels 8 (3) (1994) 561–566.
[17] L. Artok, Y. Su, Y. Hirose, M. Hosokawa, S. Murata, M. Nomura,
Structure and reactivity of petroleum-derived asphaltene, Energy
Fuels 13 (2) (1999) 287–296.
[18] C.C. Li, X.M. Liu, J. Rong, Experimental study on effect of road
condition on pavement friction coefficient, J. Highway Transp. Res.
Dev. 27 (12) (2010) 27–32.
[19] Q.L. Wang, J.Y. Tian, Approach to analysis and testing technology
of dynamic road friction coefficient, Highway 7 (2007) 141–144.
[20] B.M. Tang, Y.J. Ding, H.Z. Zhu, X.J. Cao, Study on agglomeration
variation pattern of asphalt molecules, China J. Highway Transport
26 (3) (2013) 50–56.
[21] Y. Hou, Y. Huang, F. Sun, M. Guo, Fractal analysis on asphalt
mixture using a two-dimensional imaging technique, Adv. Mater. Sci.
Eng. 2016 (2016) 7.
[22] Y. Hou, W. Sun, Y. Huang, M. Ayatollahi, L. Wang, J. Zhang,
Diffuse interface model to investigate the asphalt concrete cracking
subjected to shear loading at a low temperature, J. Cold Reg. Eng. 31
(2) (2017) 04016009.
[23] Y. Hou, L. Wang, D. Wang, P. Liu, M. Guo, J. Yu, Characterization
of bitumen micro-mechanical behaviors using AFM, phase dynamics
theory and md simulation, Materials 10 (2) (2017) 208.
[24] Y. Hou, M. Guo, Z. Ge, L. Wang, W. Sun, Mixed-mode I-II cracking
characterization of mortar using phase-field method, J. Eng. Mech.
143 (7) (2017) 04017033.
[25] Z. Ge, Y. Wang, Y. Hou, W. Sun, R. Sun, Evaluation of fracture in
mortar subject to tension loading using phase field model and three
point bending test, Mater. Des. 86 (2015) 121–128.