The Journal of Physical Chemistry A,
Год журнала:
2023,
Номер
127(25), С. 5402 - 5413
Опубликована: Июнь 13, 2023
Nitrous
acid
(HONO)
is
hazardous
to
the
human
respiratory
system,
and
hydrolysis
of
NO2
source
HONO.
Hence,
investigation
on
removal
transformation
HONO
urgently
established.
The
effects
amide
mechanism
kinetics
formation
with
acetamide,
formamide,
methylformamide,
urea,
its
clusters
catalyst
were
studied
theoretically.
results
show
that
small
reduce
energy
barrier,
substituent
improves
catalytic
efficiency,
effect
order
dimer
>
monohydrate
monomer.
Meanwhile,
composed
nitric
(HNO3),
amides,
1-6
water
molecules
investigated
in
amide-assisted
nitrogen
dioxide
(NO2)
reaction
after
decomposes
by
combining
system
sampling
technique
density
functional
theory.
study
thermodynamics,
intermolecular
forces,
optics
properties
clusters,
as
well
influence
humidity,
temperature,
atmospheric
pressure,
altitude
shows
promote
clustering
enhance
optical
properties.
facilitates
hydrate
lowers
humidity
sensitivity
clusters.
findings
will
help
control
aerosol
particle
then
harm
poisonous
organic
chemicals
health.
Angewandte Chemie International Edition,
Год журнала:
2024,
Номер
63(13)
Опубликована: Фев. 2, 2024
Abstract
The
carbonate
electrolyte
chemistry
is
a
primary
determinant
for
the
development
of
high‐voltage
lithium
metal
batteries
(LMBs).
Unfortunately,
their
implementation
greatly
plagued
by
sluggish
electrode
interfacial
dynamics
and
insufficient
thermodynamic
stability.
Herein,
trifluoroacetate‐lithium
nitrate
(LiTFA−LiNO
3
)
dual‐salt
additive‐reinforced
(LTFAN)
proposed
stabilizing
LMBs.
We
reveal
that
1)
in
situ
generated
inorganic‐rich
electrode‐electrolyte
interphase
(EEI)
enables
rapid
dynamics,
2)
TFA
−
preferentially
interacts
with
moisture
over
PF
6
to
strengthen
tolerance
designed
electrolyte,
3)
NO
found
be
noticeably
enriched
at
cathode
interface
on
charging,
thus
constructing
Li
+
‐enriched,
solvent‐coordinated,
thermodynamically
favorable
electric
double
layer
(EDL).
superior
LTFAN
stable
EDL
constructed
play
decisive
role
upgrading
compatibility
cathode.
LMBs
realize
4.3
V‐NCM523/4.4
V‐NCM622
cycling
reversibility
excellent
rate
capability,
which
leading
level
documented
records
electrode.
Sustainability,
Год журнала:
2024,
Номер
16(6), С. 2382 - 2382
Опубликована: Март 13, 2024
Trifluoroacetic
acid
(TFA)
is
a
known
and
persistent
pollutant
in
the
environment.
Although
several
direct
anthropogenic
sources
exist,
production
from
atmospheric
degradation
of
fluorocarbons
such
as
some
hydrofluorocarbons
(HFCs)
has
been
source
for
time.
The
current
transition
HFCs
to
HFOs
(hydrofluoroolefins)
beneficial
global
warming
viewpoint
because
are
much
shorter-lived
pose
smaller
threat
terms
warming,
but
fraction
converted
into
TFA
higher
than
seen
corresponding
region
which
produced
close
source.
Therefore,
it
timely
review
role
Earth’s
This
considers
its
toxicity,
removal
processes,
measurement
variety
environments,
future
prospects.
New
model
integrations
used
quantify
impacts
uncertainties
on
levels
using
Henry’s
Law
constant
range
gas-phase
kinetic
parameters
chosen
reaction
OH
radicals
with
representative
HFO
(HFO-1234yf).
Model
runs
suggest
that
surface
concentrations
vary
by
up
10%
based
data
could
be
25%
previously
modelled
values
depending
analysis
adopted.
estimates
require
updating
warrants
further
investigation.
toxicity
appears
low,
studies
wider
animal
plant
types
required.
Environmental Science & Technology,
Год журнала:
2023,
Номер
57(17), С. 6944 - 6954
Опубликована: Апрель 21, 2023
Iodic
acid
(IA)
has
recently
been
recognized
as
a
key
driver
for
new
particle
formation
(NPF)
in
marine
atmospheres.
However,
the
knowledge
of
which
atmospheric
vapors
can
enhance
IA-induced
NPF
remains
limited.
The
unique
halogen
bond
(XB)-forming
capacity
IA
makes
it
difficult
to
evaluate
enhancing
potential
(EP)
target
compounds
on
based
widely
studied
sulfuric
systems.
Herein,
we
employed
three-step
procedure
EP
nucleation
precursors
NPF.
First,
evaluated
63
by
simulating
free
energies
(ΔG)
IA-containing
dimer
clusters.
Among
all
clusters,
44
contained
XBs,
demonstrating
that
XBs
are
frequently
formed.
Based
calculated
ΔG
values,
quantitative
structure–activity
relationship
model
was
developed
evaluating
other
precursors.
Second,
amines
and
O/S-atom-containing
acids
were
found
have
high
EP,
with
diethylamine
(DEA)
yielding
highest
combining
both
concentration
considered
Finally,
studying
larger
(IA)1–3(DEA)1–3
IA-DEA
system
merely
0.1
ppt
(2.5×106
cm–3)
DEA
yields
comparable
rates
IA–iodous
system.
Wiley Interdisciplinary Reviews Computational Molecular Science,
Год журнала:
2023,
Номер
13(5)
Опубликована: Май 9, 2023
Abstract
Aerosol
particles
are
important
for
our
global
climate,
but
the
mechanisms
and
especially
relative
importance
of
various
vapors
new
formation
(NPF)
remain
uncertain.
Quantum
chemical
(QC)
studies
on
organic
enhanced
nucleation
has
past
couple
decades
attracted
immense
attention,
very
little
remains
known
about
exact
compounds
that
potentially
NPF.
Here
we
comprehensively
review
QC
literature
atmospheric
cluster
involving
compounds.
We
outline
potential
systems
should
be
further
investigated.
Cluster
complex
multi‐functional
accretion
products
warrant
investigations,
such
out
reach
with
currently
applied
methodologies.
suggest
a
“cluster
functional
groups”
approach
to
address
this
issue,
which
will
allow
identification
structure
involved
in
This
article
is
categorized
under:
Theoretical
Physical
Chemistry
>
Reaction
Dynamics
Kinetics
Software
Thermochemistry
Molecular
Statistical
Mechanics
Interactions
Environmental Science & Technology,
Год журнала:
2024,
Номер
58(45), С. 19925 - 19935
Опубликована: Окт. 30, 2024
Trifluoroacetic
acid
(TFA)
is
a
persistent
and
mobile
substance
that
has
been
increasing
in
concentration
within
diverse
environmental
media,
including
rain,
soils,
human
serum,
plants,
plant-based
foods,
drinking
water.
Currently,
TFA
concentrations
are
orders
of
magnitude
higher
than
those
other
per-
polyfluoroalkyl
substances
(PFAS).
This
accumulation
due
to
many
PFAS
having
as
transformation
product,
several
fluorinated
gases
(F-gases),
pesticides,
pharmaceuticals,
industrial
chemicals,
addition
direct
release
industrially
produced
TFA.
Due
TFA's
extreme
persistence
ongoing
emissions,
irreversibly.
What
remains
less
clear
the
thresholds
where
irreversible
effects
on
local
or
global
scales
occur.
There
indications
from
mammalian
toxicity
studies
toxic
reproduction
it
exhibits
liver
toxicity.
Ecotoxicity
data
scarce,
with
most
being
for
aquatic
systems;
fewer
available
terrestrial
bioaccumulates
readily.
Collectively,
these
trends
imply
meets
criteria
planetary
boundary
threat
novel
entities
because
planetary-scale
exposure,
potential
disruptive
impacts
vital
earth
system
processes
could
The
rational
response
this
instigate
binding
actions
reduce
emissions
its
precursors.
Proceedings of the National Academy of Sciences,
Год журнала:
2021,
Номер
118(35)
Опубликована: Авг. 27, 2021
Recent
research
[Wang
et
al.,
Nature
581,
184-189
(2020)]
indicates
nitric
acid
(NA)
can
participate
in
sulfuric
(SA)-ammonia
(NH3)
nucleation
the
clean
and
cold
upper
free
troposphere,
whereas
NA
exhibits
no
obvious
effects
at
boundary
layer
with
relatively
high
temperatures.
Herein,
considering
that
an
SA-dimethylamine
(DMA)
mechanism
was
detected
megacities
[Yao
Science
361,
278-281
(2018)],
roles
of
SA-DMA
are
investigated.
Different
from
SA-NH3
nucleation,
we
found
enhance
SA-DMA-based
particle
formation
rates
polluted
atmospheric
layer,
such
as
Beijing
winter,
enhancement
up
to
80-fold.
Moreover,
promote
number
concentrations
clusters
(up
27-fold)
contribute
76%
cluster
pathways
280
K.
The
enhancements
on
by
critical
for
particulate
pollution
DMA
concentrations.
Reviews of Modern Physics,
Год журнала:
2023,
Номер
95(4)
Опубликована: Ноя. 9, 2023
Atmospheric
nanoparticles
can
serve
as
nuclei
for
cloud
droplets,
thereby
inducing
significant
but
uncertain
effects
on
the
radiative
forcing
of
climate
system.
This
article
focuses
physicochemical
processes
that
govern
growth
these
particles
from
formation
molecular
clusters
until
reach
sizes
where
they
act
condensation
nuclei.
The
review
describes
latest
developments
in
measurement
and
modeling
connects
domains
to
large-scale
simulations
such
Earth
system
models.
authors
recommend
closer
coordination
among
laboratory
studies,
atmospheric
measurements,
understand
importance
