Ofloxacin,
a
commonly
prescribed
antibiotic,
raises
serious
environmental
concerns
due
to
its
persistence
in
aquatic
systems.
This
study
offers
new
insights
into
the
behavior
of
ofloxacin
and
interactions
with
carbon-based
adsorbents
aim
enhancing
our
understanding
removal
mechanisms
via
adsorption
processes.
Using
comprehensive
computational
approach,
we
analyzed
speciation,
pKa
values,
solubility
across
various
pH
conditions,
accounting
for
all
four
microspecies,
including
often-overlooked
neutral
form.
Our
findings
indicate
that
clustering
water
is
influenced
not
only
by
but
also
electrostatic
repulsion,
dipole
creation,
π-π
interactions.
At
extreme
levels,
primarily
driven
Coulombic
forces
strong
between
different
molecules.
Density
functional
theory
(DFT)
was
employed
optimize
molecular
structures,
dynamics
(MD)
simulations
explored
among
ofloxacin,
water,
carbon
surfaces.
Hybrid
Reverse
Monte
Carlo
(HRMC)
were
used
determine
disordered
structure
an
activated
cloth
(ACC),
specifically,
KIP1200
(Dacarb
company,
France),
use
MD
simulations.
contains
small
amount
oxygen
(less
than
2%),
which
supports
assumption
predominantly
structure.
Surface
found
vary
significantly
depending
on
The
form
exhibited
flat
surfaces,
whereas
zwitterionic
displayed
greater
affinity
curved
On
KIP1200,
pH-dependent:
acidic
conditions
enhanced
reduced
while
decreased
under
basic
conditions.
aromatic
rings
combined
high
electronegativity
fluorine
atoms,
played
critical
role
facilitating
through
These
results
deepen
colloid
formation,
diverse
