The Journal of Physical Chemistry A,
Journal Year:
2024,
Volume and Issue:
128(37), P. 7914 - 7938
Published: Sept. 9, 2024
Recent
investigations
of
diethyl
ether
(DEE)
high-temperature
pyrolysis
and
fuel-rich
oxidation
have
highlighted
the
failure
existing
kinetic
models
to
describe
experimental
CO
production.
The
DEE
chemistry
is
thus
investigated
through
ab
initio
calculations.
Geometries,
frequencies,
hindered-rotor
potentials
reactants,
products,
transition
states
key
reactions
(fuel
decomposition
radical
H-abstraction
reactions)
are
calculated
with
B2PLYP-D3/def2-TZVPD
method,
whereas
final
energies
refined
using
CCSD(T)/aug-cc-pV(D,T)Z.
Temperature-
pressure-dependent
rate
constants
then
derived
from
either
canonical
state
theory
(CTST)
or
ME/RRKM
analysis
inclusion
tunneling
effect
corrections
compared
measurements
when
available
as
well
previously
suggested
values.
This
new
information
merged
a
C
Applied and Computational Engineering,
Journal Year:
2024,
Volume and Issue:
63(1), P. 28 - 33
Published: May 8, 2024
The
energy
consumption
level
in
transportation
is
projected
to
continue
its
current
upward
trend
until
the
year
2040.
Motor
gasoline
and
diesel
are
most
consumed
sources
common
transportation,
followed
by
jet
fuel
natural
gas.
Regrettably,
biofuel
electric
energy,
which
renewable
sources,
had
only
a
little
contribution
overall
transportation.
This
indicates
that
use
of
still
early
stages.
rapid
advancement
innovation
causing
alarm
among
general
people.
In
2020,
greenhouse
gas
emissions
from
reached
record
high.
order
predict
future
trajectory
it
crucial
closely
monitor
utilization
nonrenewable
currently
at
high
level.
study
examines
existing
China
utilizes
reliable
research
papers
data
demonstrate
practicality
several
advancements
systems.
will
employ
literature
review
method
examine
within
domains
internal
combustion
engines
motors
automobiles,
waterborne
aircraft.
The Journal of Physical Chemistry A,
Journal Year:
2024,
Volume and Issue:
128(37), P. 7914 - 7938
Published: Sept. 9, 2024
Recent
investigations
of
diethyl
ether
(DEE)
high-temperature
pyrolysis
and
fuel-rich
oxidation
have
highlighted
the
failure
existing
kinetic
models
to
describe
experimental
CO
production.
The
DEE
chemistry
is
thus
investigated
through
ab
initio
calculations.
Geometries,
frequencies,
hindered-rotor
potentials
reactants,
products,
transition
states
key
reactions
(fuel
decomposition
radical
H-abstraction
reactions)
are
calculated
with
B2PLYP-D3/def2-TZVPD
method,
whereas
final
energies
refined
using
CCSD(T)/aug-cc-pV(D,T)Z.
Temperature-
pressure-dependent
rate
constants
then
derived
from
either
canonical
state
theory
(CTST)
or
ME/RRKM
analysis
inclusion
tunneling
effect
corrections
compared
measurements
when
available
as
well
previously
suggested
values.
This
new
information
merged
a
C
