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International Journal of Pavement Research and Technology 10 (2017) 343–351
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A molecular dynamics (MD) simulation on tire-aggregate friction

Fengyan Sun a,1, Yue Hou a,⇑, Linbing Wang a,b,1, Lu Huang a,1, Zhenyu Qian a,1
a
National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing, China
b
Department of Civil and Environmental Engineering, Virginia Tech, Blacksburg, VA 24061, USA

Received 30 November 2016; received in revised form 17 February 2017; accepted 25 March 2017
Available online 2 April 2017

Abstract

The friction between tire and road surface is fundamentally depending on the molecular forces. In this paper, the nanoscale 3D con-
tact model is employed to investigate the tire-aggregate friction mechanism. The tire and aggregate micro-structure are both constructed
to evaluate the microscopic performance of tire-aggregate friction influence. Simulation results show for a high velocity, the energy dis-
sipation of sliding on crystal structure is small, which results in a small friction coefficient; temperature will have influences on the friction
coefficient, and with the increasing of velocity, the effect will gradually reduce.
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: Tire; Aggregate; Friction coefficient; Microscopic mechanism; MD simulation

1. Introduction
The key factor that affects the road surface skid resis-
tance performance is the interaction between the high
speed rolling tire and the static pavement surface. In order
to ensure driving safety under various environmental con-
ditions (rain, high speed and heavy loading), the friction
between tire and road surface must satisfy the requirements
of traffic standards. The friction between tire and road sur-
face is actually a very complex process, including physical,
chemical and many other factors. The tire-pavement inter-
face characteristics, driving load and speed, as well as tem-
perature and many other environmental factors all have
impacts on the friction performance of asphalt pavement
[1–5].
⇑ Corresponding author. Fax: +1 0 62329915.
E-mail addresses: fysun@ustb.edu.cn (F. Sun), alladin@outlook.com
(Y. Hou), wangl@vt.edu (L. Wang), justdance@outook.com (L. Huang),
290118607@qq.com (Z. Qian).
1
Fax: +1 0 62329915.
Peer review under responsibility of Chinese Society of Pavement
Engineering.
The road surface structure can be divided into four cat-
egories based on the size and structure depth: microstruc-
ture, macrostructure, gross structure and uneven flat
structure [6]. Sullivan et al. [7] analyzed the formation
and influence factors of macro structure. Fredrik et al. [8]
considered the macro structure as the key factor to affect
the drainage capacity and the anti-sliding performance of
the tire-road surface contact area. In asphalt pavement
anti-slide performance area, there have been many research
results showing that the microscopic structure will affect
the contact area between tire and the road and further
determine the basic pavement anti-slide performance
[9–13]. Research results also show that the asphalt pave-
ment anti slide performance is relevant to the coarse aggre-
gate polishing status [14,15]. Asphalt mixture is considered
as heterogeneous nonlinear viscoelastic materials in the
macro scale; in the micro scale it can be considered as mix-
ture of saturated hydrocarbon, micelles and aggregates
[16]. The micro structure of asphalt and aggregate surface
will significantly affect the friction between tire and pave-
ment, which is determined by material characteristics and
processing methods [17,18]. It is therefore necessary to

http://dx.doi.org/10.1016/j.ijprt.2017.03.009
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/).
344 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351

Fig. 1. Three-dimensional contact model of tire-pavement (a) vertical view; (b) main view.

study the tire-aggregate friction for a better understanding gate, where the behavior characteristics are evaluated.
of the entire tire-pavement friction performance. The influences of environment and load factors on the fric-
The nanoscale simulation method can reveal the funda- tion performance are also studied from the perspective of
mental material structure as well as response characteris- the atomic and molecular scale, which can promote the
tics, and predict the macroscopic response and failure fundamental understanding on the friction and wear mech-
behavior. The molecular dynamics (MD) simulation is anism of asphalt pavement.
the most widely used method to study the material proper-
ties at microscale. Zhao et al. [19] conducted a Molecular 2. Effects of velocity of friction performance on aggregate
Dynamics (MD) simulation for aggregation behaviors.
Muller et al. [20] further proposed a multiscale method 2.1. Aggregate shape
for simulating fluid interfaces covered with asphaltenes.
Elmessary et al. [21] suggested the anisotropic quantum The microstructure of aggregate is determined by mate-
corrections for 3-D finite element simulations at nanoscale. rial characteristics and processing methods. In this study,
Si et al. [22] studied the nano-adhesion influenced by
atomic-scale asperities using MD simulation. Makke
et al. [23] simulated the nanoscale buckling deformation
in layered copolymer materials. Lin et al. [24] used the
molecular statics method to study the temperature field
during nanoscale orthogonal cutting of silicon. Samian
et al. [25] proposed the Finite Volume Lattice Boltzmann
Method to simulate the transient conduction of a nano-
scale hotspot. Jiang et al. [26] verified the applicability of
classical contact theories for nanoscale contacting.
Recently, MD simulation method has been applied to the
study of the microstructure of pavement materials [27].
Although there have been great progresses in the tire,
aggregate, pavement friction area and asphalt mechanical Fig. 2. The polishing specimen of aggregates.
performance evaluation [28–30], the current researches
are mostly using friction experiments and macro-scale
mechanical approaches [31–33]. There still lacks research
on the fundamental mechanism of friction between the tire
and the aggregate from the micro-scale. The lack of funda-
mental understanding of the adhesion, stagnation and
cohesion of the friction greatly limits the effectiveness of
the research results. With the development of nanotribol-
ogy, the analysis of dynamic frictional contact between tire,
aggregate and pavement at atomic and molecular level
becomes possible. In our previous studies, the molecular
dynamics simulation method is employed to establish a
3D micro contact model on tire (isoprene) and asphalt
pavement aggregate (silica), as shown in Fig. 1. The
microstructure and contact characteristics of tires and
aggregate in nanoscale are studied.
In this paper, the coupling effects of tire and aggregate
are studied based on the established micro-scale model.
The molecular dynamics method is adopted to simulate
the interface friction performance between tire and aggre- Fig. 3. The Wehner/Schulze polishing device.
 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351 345

the specimen is prepared using a roller compactor. And the
specimen is made with three kinds of aggregates including
basalt, limestone and red sandstone, where the aggregates
are laid in a single layer on the test plates. The diameter
of specimen is 225 mm, as shown in Fig. 2.
In a Wehner/Schulze (W/S) test, the specimen is pol-
ished using three rubber cones with quartz powder and
water, while the traffic load consists of three conical rubber
rollers The polishing action is carried out with a velocity of
(500 ± 5) r/min and with a load of (392 ± 3) N. During the
polishing action, the water–quartz–powder mixture is
sprinkled through the center of the polishing head to the
surface of the specimen which consists of a mixture of
quartz powder <0.063 mm and water at a mixing ratio of
(60 ± 2) g quartz powder per liter of water, as shown in
Fig. 3.
The profilemeter used was a non-contact, high-
resolution optical instrument, as shown in Fig. 4(a), the
scanning resolution is 640
480, and the scanning range
is 4.5 mm
3.4 mm, as shown in Fig. 4(b), the accuracy
for the measurement is 7 lm, therefore most of the texture
information on aggregate can be captured.
Taking a red sandstone as an example, the surface
topography images is captured by the profilemeter, as

Fig. 4. Acquisition of surface micro-texture of aggregate.

Fig. 5. The surface topography images of aggregate.

346 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351

Fig. 6. Some of the LAMMPS commands.

Fig. 7. Atomic mobility at different speeds (constant temperature).

shown in Fig. 5, the surface topography of red sandstone
can be observed directly, while it also shows that the
change of surface topography in the polishing process.
It can be observed that the change of surface topogra-
phy images can be captured by the profilemeter. The sur-
face topography and shape are obviously very important
properties of aggregates, while aggregate plays a very
important role in the friction property of asphalt pave-
ments, indicating the necessity to fundamentally study the
tire-aggregate friction mechanism.
2.2. Simulation parameters setting
The Large-scale Atomic/Molecular Massively Parallel
Simulator (LAMMPS) software is used as the
computation tool to simulate the tire-pavement friction.
 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351 347

For simplification, isoprene is used to represent the tire
rubber. In the simulation, the running speed of the vehicle
is set to 20 km/h, 40 km/h, 60 km/h, 80 km/h, 100 km/h
and 120 km/h, respectively. The unit of velocity at atomis-
tic level is Å/ps in LAMMPS, and thus we convert the
speeds of the vehicle as 0.05556 Å/ps, 0.1667 Å/ps,
0.2222 Å/ps, 0.2778 Å/ps, and 0.3333 Å/ps, respectively.
The automobile tire pressure is set as 0.255 MPa, where
the force of each tire atom is about 1.6
1014 N. The
pressure in the mental unit system in LAMMPS software
is equal to the quotient of energy and distance, which is a
eV/Å. In the simulation process, the isoprene is pressed
by the spring wall pressure. The initial value for distance
is 5 Å, and slowly pressed to 3 Å equilibrium in 20000
steps. And later it is pressed to 2 Å in 10000 steps, which
is trying to simulate the realistic tire-pavement
friction. Some of the LAMMPS commands are shown in
Fig. 6.
2.3. Molecular dynamics simulation
The initial temperature is set as 255 K. The step size is
1 fs. The velocity command is employed to control the first
100000 steps movement of the isoprene, where the move-
ments of the atom at different velocities are shown in
Fig. 7. When the temperatures are consistent with the
others, the vibration modes of the isoprene atoms are
almost constant.

Fig. 8. Effect of velocity on tire-aggregate friction coefficient.

Fig. 9. Energy change curve at different speed.

348 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351
Fig. 10. Effects of different velocities on the potential energy of atoms
across the interface.
The step size is set as 1 fs. The velocity command is
employed to control the first 100000 step of isoprene move-
ment. When the temperature is 300 K and 310 K respec-
Fig. 11. Effects of temperature on the friction coefficient between tire and aggregate.
tively, we simulate the relationship between speed and
tire-road friction system. The simulation results are shown
in Fig. 8. For two temperatures, the friction coefficients of
the tire-road surface gradually decrease with the increasing
of the velocity. It is observed that the velocity has an
impact on the friction between the tire and pavement per-
formance. At different temperatures, the change trends of
the two simulations are also different.
In Fig. 8, the friction coefficient is calculated by energy
loss. In the whole process of friction, the velocity is con-
stant, so the kinetic energy of the system remains constant,
and the temperature is constant. No change will occur in
internal energy due to the constant temperature. The
change of the system energy is equal to the work done by
friction, which means DE ¼ f  s, in which f is the friction
force, and s is the moving distance.
Fig. 9 shows the energy change curve for temperature
300 K at different velocities. It is observed that the greater
the velocity, the smaller the energy change, and vice versa.
 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351
The energy change value is determined by the friction force
and displacement. The faster the velocity, the greater the
displacement. This can explain why the friction coefficient
decreases with the increase of the velocity.
When the crystal structures are interacting with each
other, the interaction force is generated. The interface
potential energy is only related to the interaction energy
between the atoms. If two mutually moving cells have the
same cubic structure, the resulting interfacial potential
energy effects are shown in Fig. 10(b). With the increase
of sliding distance, the potential energy of the interface first
decreases and then increases, and the interaction force
between the crystals is changed with the change of the
potential function. The interaction force reduces to the
negative load, then increases to positive.
When isoprene passes over the interface of silica, the
two crystals will produce similar interface potential. When
isoprene moves fast, it is very easy to overcome the poten-
tial well; and when isoprene moves slowly, it is more diffi-
cult to leap over the potential well. Therefore, when the
velocity is large enough, the energy changes is almost zero;
when the speed is small enough, the energy of the interface
between the two atoms can’t get rid of the potential energy,
the atom will swing between the two potential energy peaks
until the velocity is zero.
It is believed that the surface friction is relevant to the
elastic or plastic deformation of the contacting surface
Fig. 12. Movement of the isoprene chain at different temperatures in 40 km/h.
349
between tire and road. If the moving speed of isoprene is
very fast, it may pass over the interface before the genera-
tion of elastic or plastic deformation and therefore results
in a small friction force.
When the moving speed is slow, the interaction time is
longer. The elastic and plastic deformation are more ade-
quate, and the corresponding component of the friction
force will become larger. It is also explained that why the
friction coefficient increases with the increasing of the
velocity.
3. Effects of temperature on friction performance
3.1. Simulation parameters setting
The change of regional environmental temperature in
China is from 18 °C (255 K) to 50 °C (325 K). In this
study, several temperatures between 255 K and 325 K are
selected as the testing temperatures.
3.2. Molecular dynamics simulation
Set the moving velocities as 20 km/h, 40 km/h, 100 km/h
and 120 km/h. The relationship between the temperature
and the tire-aggregate interface friction coefficient is calcu-
lated by the velocity command, and the calculation results
are shown in Fig. 10.
350 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351
As shown in Fig. 11, interface friction coefficients
decrease first and then increase with temperature at differ-
ent velocities. With the increasing of velocity, the friction
coefficient reaches the second peak value while the temper-
ature also increases and the variation of friction coefficient
decreases. For low velocities of 20 km/n and 40 km/h, the
trends are almost the same. However, with the velocity
increasing to 100 km/h and 120 km/h, the curve gradually
becomes flat, indicating temperature has less effect on the
friction coefficient.
Fig. 12 shows the movements of the isoprene chain at
40 km/h at different temperatures. For the same velocity,
each of the isoprene molecular chain in the silica moves the
same distance. The change of temperature changes the shape
of the isoprene molecular chain, and this change on the
shape has an effect on the friction force between isoprene
and silica. When the isoprene molecule becomes loose, iso-
prene molecule chain will be longer and the energy dissipa-
tion friction is larger. When isoprene molecule is more
compacted, isoprene molecule chain is short and the energy
dissipation friction is smalls. However, with the increasing of
velocity, the effect of isoprene molecule shape on the friction
force becomes small because the energy increase.
4. Conclusions
In this paper, the Molecular Dynamics (MD) simulation
of tire-aggregate friction is performed. The following con-
clusions are obtained based on the results.
1) MD simulation results show that interface friction
did not disappear on atomistic scale. Energy dissipa-
tion will occur at the tire-aggregate interface, which
causes the change of friction coefficient.
2) The simulation results on nanoscale friction at differ-
ent velocities show that the friction coefficient
between the tire and the road surface becomes smaller
with the increase of the velocity. The bigger the speed,
the longer the sliding distance, the smaller the energy
change of the whole process, the smaller the friction
force.
3) Simulation results show that the relationship between
temperature and friction coefficient has a peak value,
which is related to the isoprene molecular shape.
When the temperature-caused isoprene molecular
structure is relatively loose, the friction force is rela-
tively larger; when the temperature-caused isoprene
molecular structure is relatively tight, the friction
force is smaller. The effect to friction coefficient will
be reduced gradually with the increase of speed.
It should be noted that due to instrument limitation, we
currently use a simplified model, e.g. isoprene is used to
represent the tire rubber and silica is used to represent
aggregate. Future studies will consider a more complex
case. Also, our current research only deals with the atomis-
tic simulation on the tire-aggregate friction. However,
experiments on the atomistic level should be conducted
to verify the simulation results. Due to the instrument lim-
itation, we are unable to conduct the micro- experiments
including Atomic Force Microscopy, Nano-indentation,
etc. The experimental issues should be addressed in future
researches.
Acknowledgements
The research performed in this paper is supported by the
Modification Technique Research Project of Coal Tar
Pitch in Inner Mongolia Region (2013-094), National Nat-
ural Science Foundation of China (No. 51308042, No.
41372320), and the Fundamental Research Funds for the
Central Universities (06500036).
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