Journal of Chemical Theory and Computation,
Год журнала:
2024,
Номер
20(12), С. 5291 - 5305
Опубликована: Июнь 4, 2024
The
significance
of
soil
organic
matter
(SOM)
in
environmental
contexts,
particularly
its
role
pollutant
adsorption,
has
prompted
an
increased
utilization
molecular
simulations
to
understand
microscopic
interactions.
This
study
introduces
a
coarse-grained
SOM
model,
parametrized
within
the
framework
versatile
Martini
3
force
field.
Utilizing
models
generated
by
Vienna
Soil
Organic
Matter
Modeler
2,
which
constructs
humic
substance
systems
from
fragment
database,
we
employed
Swarm-CG
parametrize
fragments
and
subsequently
assembled
them
into
macromolecules.
Direct
Boltzmann
inversion
(DBI)
facilitated
determination
bonded
parameters
between
fragments.
parametrization
yielded
favorable
agreement
radius
gyration
solvent-accessible
surface
area.
Transfer
free
energies
exhibited
strong
correlation
with
hexadecane–water
chloroform–water
values,
albeit
deviations
were
noted
for
octanol–water
values.
Comparing
densities
modeled
Leonardite
acid
at
atomistic
levels
revealed
promising
agreement,
higher
water
concentrations.
DBI
approach
effectively
reproduced
average
values
interactions
Radial
distribution
functions
carboxylate
groups
calcium
ions
showed
partial
however,
reproducing
certain
peaks
was
challenging
due
fixed
bead
sizes.
Detailed
analysis
different
configurations
groups,
explaining
discrepancies.
present
contribution
provides
comprehensive
insight
properties,
strengths,
weaknesses
serving
as
foundation
future
investigations
encompassing
varied
compositions.
Environmental Sciences Europe,
Год журнала:
2025,
Номер
37(1)
Опубликована: Янв. 8, 2025
The
degradation
of
mismanaged
plastic
waste
in
the
environment
results
formation
microplastics
(MPs)
and
nanoplastics
(NPs),
which
pose
significant
risks
to
ecosystems
human
health.
These
particles
are
pervasive,
detected
even
remote
regions,
can
enter
food
chain,
accumulating
organisms
causing
harm
depending
on
factors
such
as
particle
load,
exposure
dose,
presence
co-contaminants.
Detecting
analyzing
NMPs
present
unique
challenges,
particularly
size
decreases,
making
them
increasingly
difficult
identify.
Moreover,
absence
standardized
protocols
for
their
detection
analysis
further
hinders
comprehensive
assessments
environmental
biological
impacts.
This
review
provides
a
detailed
overview
latest
advancements
technologies
sampling,
separation,
measurement,
quantification
NMPs.
It
highlights
promising
approaches,
supported
by
practical
examples
from
recent
studies,
while
critically
addressing
persistent
challenges
characterization,
analysis.
work
examines
cutting-edge
developments
nanotechnology-based
detection,
integrated
spectro-microscopic
techniques,
AI-driven
classification
algorithms,
offering
solutions
bridge
gaps
NMP
research.
By
exploring
state-of-the-art
methodologies
presenting
future
perspectives,
this
valuable
insights
improving
capabilities
at
micro-
nanoscale,
enabling
more
effective
across
diverse
contexts.
The Science of The Total Environment,
Год журнала:
2023,
Номер
873, С. 162276 - 162276
Опубликована: Фев. 20, 2023
Human
activities
have
introduced
high
amounts
of
microplastics
(MPs)
into
the
atmosphere
that
can
be
transported
long
distances
and
later
deposited
in
terrestrial
aquatic
ecosystems
with
precipitation
(rain
or
snow).
In
this
work,
it
has
been
assessed
presence
MPs
snow
El
Teide
National
Park
(Tenerife,
Canary
Islands,
Spain,
2150-3200
m
above
sea
level)
after
two
storm
episodes
(January-February
2021).
The
data
set
(63
samples)
was
divided
three
groups:
i)
samples
from
"accessible
areas"
(after
first
episode
places
a
strong
previous/recent
anthropogenic
activity);
ii)
"pristine
second
episode,
no
previous
activity),
iii)
"climbing
soft
recent
activity).
Similar
pattern
profiles
were
observed
among
sampling
sites
terms
morphology,
colour
size
(predominance
blue
black
microfibers
250-750
μm
length),
as
well
composition
cellulosic
-either
natural
semisynthetic-,
62.7
%,
polyester,
20.9
acrylic,
6.3
microfibers);
however,
significant
differences
concentrations
found
between
collected
pristine
areas
(average
concentration
51
±
72
items/L)
those
obtained
activity
167
104
188
164
items/L
areas",
respectively).
This
study
shows,
for
time,
altitude
protected
area
on
an
insular
territory
suggests
sources
these
contaminants
could
atmospheric
transport
local
human
outdoor
activities.
NanoImpact,
Год журнала:
2023,
Номер
31, С. 100474 - 100474
Опубликована: Июль 1, 2023
Micro
and
nanoplastics
(MPs
NPs,
respectively)
in
agricultural
soil
ecosystems
represent
a
pervasive
global
environmental
concern,
posing
risks
to
biota,
hence
health
food
security.
This
review
provides
comprehensive
current
summary
of
the
literature
on
sources
properties
MNPs
ecosystems,
methodology
for
isolation
characterization
recovered
from
soil,
MNP
surrogate
materials
that
mimic
size
soil-borne
MNPs,
transport
through
matrix.
Furthermore,
this
elucidates
impacts
crops
microorganisms
fauna.
A
significant
source
MPs
is
plasticulture,
involving
use
mulch
films
other
plastic-based
implements
provide
several
agronomic
benefits
specialty
crop
production,
while
include
irrigation
water
fertilizer.
Long-term
studies
are
needed
address
knowledge
gaps
formation,
surface
subsurface
transport,
including
derived
biodegradable
films,
which,
although
ultimately
undergoing
complete
mineralization,
will
reside
months.
Because
complexity
variability
difficulty
recovering
deeper
understanding
fundamental
relationships
between
MPs,
biota
microbiota,
ecotoxicological
effects
earthworms,
soil-dwelling
invertebrates,
beneficial
microorganisms,
geochemical
attributes.
In
addition,
geometry,
distribution,
chemical
properties,
concentration
contained
soils
required
develop
reference
can
be
used
across
laboratories
conducting
laboratory
studies.
The Science of The Total Environment,
Год журнала:
2024,
Номер
927, С. 172252 - 172252
Опубликована: Апрель 9, 2024
Plastics
are
ubiquitous
in
our
daily
life.
Large
quantities
of
plastics
leak
the
environment
where
they
weather
and
fragment
into
micro-
nanoparticles.
This
potentially
releases
additives,
but
rarely
leads
to
a
complete
mineralization,
thus
constitutes
an
environmental
hazard.
Plastic
pollution
agricultural
soils
currently
represents
major
challenge:
quantitative
data
nanoplastics
as
well
their
effects
on
biodiversity
ecosystem
functions
need
more
attention.
accumulation
interferes
with
soil
functions,
including
water
dynamics,
aeration,
microbial
activities,
nutrient
cycling
processes,
impairing
crop
yield.
debris
directly
affects
living
organisms
also
acts
contaminant
vectors
soils,
increasing
threats
biodiversity.
Finally,
terrestrial
invertebrates,
representing
taxa
abundance
diversity
compartment,
urgently
investigation
from
infra-individual
scales.
The Science of The Total Environment,
Год журнала:
2024,
Номер
918, С. 170662 - 170662
Опубликована: Фев. 3, 2024
The
understanding
of
microplastic
degradation
and
its
effects
remains
limited
due
to
the
absence
accurate
analytical
techniques
for
detecting
quantifying
micro-
nanoplastics.
In
this
study,
we
investigated
release
nanoplastics
small
microplastics
in
water
from
low-density
polyethylene
(LDPE)
greenhouse
cover
films
under
simulated
sunlight
exposure
six
months.
Our
analysis
included
both
new
naturally
aged
(used)
films,
enabling
us
evaluate
impact
natural
aging.
Additionally,
photooxidation
were
assessed
by
comparing
irradiated
non-irradiated
conditions.
Scanning
electron
microscopy
(SEM)
nanoparticle
tracking
(NTA)
confirmed
presence
particles
below
1
μm
films.
NTA
revealed
a
clear
effect
aging,
with
used
releasing
more
than
but
no
photooxidation,
as
released
similar
amounts
at
each
time
point.
Raman
spectroscopy
demonstrated
lower
crystallinity
PE
compared
Flow
cytometry
total
organic
carbon
data
provided
evidence
additional
material
besides
PE,
photodegradation
observed
only
Finally,
our
results
underscore
importance
studying
aging
processes
plastic
products
using
complementary
assess
environmental
fate
safety
risks
posed
plastics
agriculture.
