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

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 surface of the specimen which consists of a mixture of
specimen is made with three kinds of aggregates including quartz powder <0.063 mm and water at a mixing ratio of
basalt, limestone and red sandstone, where the aggregates (60 ± 2) g quartz powder per liter of water, as shown in
are laid in a single layer on the test plates. The diameter Fig. 3.
of specimen is 225 mm, as shown in Fig. 2. The profilemeter used was a non-contact, high-
In a Wehner/Schulze (W/S) test, the specimen is pol- resolution optical instrument, as shown in Fig. 4(a), the
ished using three rubber cones with quartz powder and scanning resolution is 640
480, and the scanning range
water, while the traffic load consists of three conical rubber is 4.5 mm
3.4 mm, as shown in Fig. 4(b), the accuracy
rollers The polishing action is carried out with a velocity of for the measurement is 7 lm, therefore most of the texture
(500 ± 5) r/min and with a load of (392 ± 3) N. During the information on aggregate can be captured.
polishing action, the water–quartz–powder mixture is Taking a red sandstone as an example, the surface
sprinkled through the center of the polishing head to the 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 ments, indicating the necessity to fundamentally study the
can be observed directly, while it also shows that the tire-aggregate friction mechanism.
change of surface topography in the polishing process.
It can be observed that the change of surface topogra- 2.2. Simulation parameters setting
phy images can be captured by the profilemeter. The sur-
face topography and shape are obviously very important The Large-scale Atomic/Molecular Massively Parallel
properties of aggregates, while aggregate plays a very Simulator (LAMMPS) software is used as the
important role in the friction property of asphalt pave- 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 steps. And later it is pressed to 2 Å in 10000 steps, which
rubber. In the simulation, the running speed of the vehicle is trying to simulate the realistic tire-pavement
is set to 20 km/h, 40 km/h, 60 km/h, 80 km/h, 100 km/h friction. Some of the LAMMPS commands are shown in
and 120 km/h, respectively. The unit of velocity at atomis- Fig. 6.
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, 2.3. Molecular dynamics simulation
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 initial temperature is set as 255 K. The step size is
the force of each tire atom is about 1.6
1014 N. The 1 fs. The velocity command is employed to control the first
pressure in the mental unit system in LAMMPS software 100000 steps movement of the isoprene, where the move-
is equal to the quotient of energy and distance, which is a ments of the atom at different velocities are shown in
eV/Å. In the simulation process, the isoprene is pressed Fig. 7. When the temperatures are consistent with the
by the spring wall pressure. The initial value for distance others, the vibration modes of the isoprene atoms are
is 5 Å, and slowly pressed to 3 Å equilibrium in 20000 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

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
Fig. 10. Effects of different velocities on the potential energy of atoms change of the system energy is equal to the work done by
across the interface. friction, which means DE ¼ f  s, in which f is the friction
force, and s is the moving distance.
The step size is set as 1 fs. The velocity command is Fig. 9 shows the energy change curve for temperature
employed to control the first 100000 step of isoprene move- 300 K at different velocities. It is observed that the greater
ment. When the temperature is 300 K and 310 K respec- the velocity, the smaller the energy change, and vice versa.

Fig. 11. Effects of temperature on the friction coefficient between tire and aggregate.
 F. Sun et al. / International Journal of Pavement Research and Technology 10 (2017) 343–351 349

The energy change value is determined by the friction force between tire and road. If the moving speed of isoprene is
and displacement. The faster the velocity, the greater the very fast, it may pass over the interface before the genera-
displacement. This can explain why the friction coefficient tion of elastic or plastic deformation and therefore results
decreases with the increase of the velocity. in a small friction force.
When the crystal structures are interacting with each When the moving speed is slow, the interaction time is
other, the interaction force is generated. The interface longer. The elastic and plastic deformation are more ade-
potential energy is only related to the interaction energy quate, and the corresponding component of the friction
between the atoms. If two mutually moving cells have the force will become larger. It is also explained that why the
same cubic structure, the resulting interfacial potential friction coefficient increases with the increasing of the
energy effects are shown in Fig. 10(b). With the increase velocity.
of sliding distance, the potential energy of the interface first
decreases and then increases, and the interaction force 3. Effects of temperature on friction performance
between the crystals is changed with the change of the
potential function. The interaction force reduces to the 3.1. Simulation parameters setting
negative load, then increases to positive.
When isoprene passes over the interface of silica, the The change of regional environmental temperature in
two crystals will produce similar interface potential. When China is from 18 °C (255 K) to 50 °C (325 K). In this
isoprene moves fast, it is very easy to overcome the poten- study, several temperatures between 255 K and 325 K are
tial well; and when isoprene moves slowly, it is more diffi- selected as the testing temperatures.
cult to leap over the potential well. Therefore, when the
velocity is large enough, the energy changes is almost zero; 3.2. Molecular dynamics simulation
when the speed is small enough, the energy of the interface
between the two atoms can’t get rid of the potential energy, Set the moving velocities as 20 km/h, 40 km/h, 100 km/h
the atom will swing between the two potential energy peaks and 120 km/h. The relationship between the temperature
until the velocity is zero. and the tire-aggregate interface friction coefficient is calcu-
It is believed that the surface friction is relevant to the lated by the velocity command, and the calculation results
elastic or plastic deformation of the contacting surface are shown in Fig. 10.

Fig. 12. Movement of the isoprene chain at different temperatures in 40 km/h.

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

As shown in Fig. 11, interface friction coefficients experiments on the atomistic level should be conducted
decrease first and then increase with temperature at differ- to verify the simulation results. Due to the instrument lim-
ent velocities. With the increasing of velocity, the friction itation, we are unable to conduct the micro- experiments
coefficient reaches the second peak value while the temper- including Atomic Force Microscopy, Nano-indentation,
ature also increases and the variation of friction coefficient etc. The experimental issues should be addressed in future
decreases. For low velocities of 20 km/n and 40 km/h, the researches.
trends are almost the same. However, with the velocity
increasing to 100 km/h and 120 km/h, the curve gradually
Acknowledgements
becomes flat, indicating temperature has less effect on the
friction coefficient.
The research performed in this paper is supported by the
Fig. 12 shows the movements of the isoprene chain at
Modification Technique Research Project of Coal Tar
40 km/h at different temperatures. For the same velocity,
Pitch in Inner Mongolia Region (2013-094), National Nat-
each of the isoprene molecular chain in the silica moves the
ural Science Foundation of China (No. 51308042, No.
same distance. The change of temperature changes the shape
41372320), and the Fundamental Research Funds for the
of the isoprene molecular chain, and this change on the
Central Universities (06500036).
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- References
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