To
investigate
salt
damage
on
asphalt
at
molecular
scale,
this
study
utilized
dynamics
(MD)
and
density
functional
theory
(DFT)
simulations
to
calculate
the
effects
of
ionic
solution
erosion
crystallization
surfaces.
Interaction
energy,
diffusion
coefficient,
free
volume,
HOMO/
LUMO,
Fukui
function,
electron
density,
potential
were
calculated
measure
degree
explain
damaged
mechanism.
The
electrostatic
interaction
played
a
critical
role
both
in
solution-asphalt
crystal-asphalt
systems,
particularly
between
anions
C=O/
S=O.
All
ions
adsorbed
onto
unaged
surfaces
eroded
into
interiors
while
only
cations
penetrated
aged
due
electronical
repulsions
S=O/
C=O,
indicating
cation
contributed
more
during
aging.
Salt
crystals
participated
expanded
surfaces,
resulting
micro-cracks
micro-voids.
adhesion
sulfates
was
larger
than
that
chlorides
because
had
closer
interval
distance
volumes
with
asphalt.
Asphalt
molecules
high
polarity
charge
susceptible
interact
by
ions.
order
is:
Mg2+
>
Na+
Ca2+,
SO42-
Cl-.
