Molecules,
Journal Year:
2024,
Volume and Issue:
29(19), P. 4709 - 4709
Published: Oct. 4, 2024
The
esterification
of
1-methoxy-2-propanol
(PM)
and
acetic
acid
(AA)
is
an
important
reaction
for
the
production
1-methoxy-2-propyl
acetate
(PMA).
Herein,
we
used
macroporous
ion-exchange
resin
Amberlyst-35
as
a
catalyst
to
explore
effects
conditions
on
rate
equilibrium
yield
PMA.
Under
optimized
temperature
353
K,
using
initial
reactant
PM/AA
with
molar
ratio
1:3,
loading
10
wt%,
PMA
reached
78%,
which
highest
so
far.
constants
activity
coefficients
were
estimated
obtain
thermodynamic
properties,
indicating
exothermicity
reaction.
Furthermore,
pseudo-homogeneous
(PH),
Eley–Rideal
(ER),
Langmuir–Hinshelwood–Hougen–Watson
(LHHW)
kinetic
models
fitted
based
experimental
data.
results
demonstrate
that
LHHW
model
most
consistent
data,
surface
reaction-controlled
process
exhibiting
apparent
activation
energy
62.0
±
0.2
kJ/mol.
This
work
represents
valuable
example
calculating
thermodynamics
kinetics,
are
particularly
essential
promising
industrial
reactor
designs.
Molecular Physics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: May 23, 2024
Based
on
the
first-principles
studies,
mechanical
and
electronic
properties
of
T-C9
carbon
allotrope
at
high
pressure
are
investigated.
We
studied
ductility,
geometric
stability,
attributes
under
pressure.
Besides,
carbon,
such
as
hardness,
various
moduli
external
Also,
namely,
disparity
in
energy
band
gap
extreme
explored.
The
outcomes
demonstrate
that
can
be
tailored
pressures
tuned
for
engineering
applications.
Molecular Physics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 9, 2024
The
current
work
explores
the
mechanical
characteristics,
band
structure
modifications,
elastic
constant
changes,
and
anisotropy
of
carbon
allotrope
Penta-C72
at
high
pressure.
First-principles
simulations
were
used
to
analyse
structural
features,
stability,
electronic,
mechanical,
thermodynamic
properties
Penta-C72,
a
metastable
sp3-bonded
made
up
pentagons
joined
by
bridge-like
connections.
dynamical
stability
under
pressure
is
confirmed
using
formation
energy,
phonon
maps,
properties.
Besides,
Born's
criterion
fulfilled
based
on
constants
indicating
its
stability.
Also,
anisotropic
behaviour
shown
material.
Using
Reuss,
Voigt,
Hill
approximations,
moduli
computed,
including
bulk
modulus
(K),
shear
(G),
Young's
(E).
exhibits
rise
in
with
increasing
This
investigation
changes
gap
upon
variation
It
observed
that
there
transition
from
semiconducting
metallic
property
above
10
GPa.
Beyond
GPa,
material
behaviour.
study
emphasizes
Penta-C72's
exceptional
directional
anisotropy,
customisable
electronic
characteristics
make
it
strong
contender
for
various
engineering
applications.
Molecular Simulation,
Journal Year:
2024,
Volume and Issue:
50(17-18), P. 1494 - 1501
Published: Aug. 12, 2024
In
this
work,
we
have
investigated
the
possibility
of
adsorption
and
removal
both
metallic
aluminium
(Al
(0))
Al
(III)
ions
from
environment
by
applying
some
heteroatom-doped
graphitic
carbonitrides
(g-C3N4).
Due
to
recent
reports
about
toxicity
atom
its
intervention
in
a
wide
range
diseases
like
Alzheimer's
multiple
sclerosis
(MS),
element
is
crucial
because
health
environmental
sciences.
Therefore,
work
focuses
on
investigation
potentials
g-C3N4
derivatives
for
elimination
environment.
According
results,
considerable
difference
between
values
ΔEg
g-C3N4O-Al
(0)
(ΔEg
=
−3.16534
eV)
−0.40407
could
lead
nanosheet
be
able
recognise
ion.
Thus,
opposite
pristine
nanosheet,
g-C3N4O
segment
suitable
sensor
detection
elemental
ionic
Al.
The
same
results
been
observed
g-C3N4S.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(19), P. 4709 - 4709
Published: Oct. 4, 2024
The
esterification
of
1-methoxy-2-propanol
(PM)
and
acetic
acid
(AA)
is
an
important
reaction
for
the
production
1-methoxy-2-propyl
acetate
(PMA).
Herein,
we
used
macroporous
ion-exchange
resin
Amberlyst-35
as
a
catalyst
to
explore
effects
conditions
on
rate
equilibrium
yield
PMA.
Under
optimized
temperature
353
K,
using
initial
reactant
PM/AA
with
molar
ratio
1:3,
loading
10
wt%,
PMA
reached
78%,
which
highest
so
far.
constants
activity
coefficients
were
estimated
obtain
thermodynamic
properties,
indicating
exothermicity
reaction.
Furthermore,
pseudo-homogeneous
(PH),
Eley–Rideal
(ER),
Langmuir–Hinshelwood–Hougen–Watson
(LHHW)
kinetic
models
fitted
based
experimental
data.
results
demonstrate
that
LHHW
model
most
consistent
data,
surface
reaction-controlled
process
exhibiting
apparent
activation
energy
62.0
±
0.2
kJ/mol.
This
work
represents
valuable
example
calculating
thermodynamics
kinetics,
are
particularly
essential
promising
industrial
reactor
designs.
