Macromolecules,
Год журнала:
2024,
Номер
57(20), С. 9546 - 9554
Опубликована: Окт. 8, 2024
Designing
the
next
generation
of
circular
plastics
can
contribute
to
preventing
environmental
pollution
and
loss
embedded
value.
In
light
this,
assessing
thermodynamic
parameters,
i.e.,
polymerization
enthalpy
(ΔHp)
entropy
(ΔSp)
ring-opening
polymerization,
is
becoming
increasingly
important
as
these
directly
connect
chemical
recyclability
polymers.
However,
determining
thermodynamics
currently
requires
synthesis
each
monomer
polymer
structure,
consuming
large
amounts
time
chemicals,
making
it
unfeasible
screen
a
myriad
different
structures
find
polymers
with
optimal
properties
recyclability.
silico
methods
could
mitigate
issues
drastically
increase
rate
at
which
new
recyclable
be
developed.
We
demonstrate
how
collision
frequency
between
reactive
groups
in
monomers,
derived
from
nonreactive
(i.e.,
no
changes)
molecular
dynamics
simulations,
used
for
simultaneous
computation
ΔHp
ΔSp
respective
3.5
kJ
mol–1
6.7
J
K–1
average
deviation
experimental
data.
ACS Macro Letters,
Год журнала:
2024,
Номер
unknown, С. 1704 - 1710
Опубликована: Дек. 7, 2024
Recovering
monomers
from
the
depolymerization
of
thermosets
presents
a
significant
challenge,
which
becomes
even
more
daunting
if
one
sets
goal
doing
it
directly,
i.e.,
without
complex
chemical
separation
steps.
To
this
end,
we
have
synthesized
new
type
polycarbonate
thermoset
by
first
copolymerizing
alkyl
cyclic
carbonates
(ACCs)
with
small
amounts
allyloxy
(AoCCs),
followed
cross-linking
resulting
excess
tetrathiol
compounds
under
UV
irradiation.
These
cross-linked
polycarbonates
demonstrate
enhanced
thermal
and
mechanical
properties
compared
to
their
linear
analogues,
while
maintaining
polymers'
capacity
for
ring-closing
depolymerization.
The
process
enables
direct
recovery
ACC
its
dimer,
bypassing
steps
that
are
commonly
employed
in
recycling
conventional
chemically
recyclable
thermosets.
yields
range
74.7%
91.7%
depending
on
ratios
AoCC
Furthermore,
recovered
can
be
repolymerized
AoCCs
leading
same
quality
initially
one.
Macromolecules,
Год журнала:
2024,
Номер
57(20), С. 9546 - 9554
Опубликована: Окт. 8, 2024
Designing
the
next
generation
of
circular
plastics
can
contribute
to
preventing
environmental
pollution
and
loss
embedded
value.
In
light
this,
assessing
thermodynamic
parameters,
i.e.,
polymerization
enthalpy
(ΔHp)
entropy
(ΔSp)
ring-opening
polymerization,
is
becoming
increasingly
important
as
these
directly
connect
chemical
recyclability
polymers.
However,
determining
thermodynamics
currently
requires
synthesis
each
monomer
polymer
structure,
consuming
large
amounts
time
chemicals,
making
it
unfeasible
screen
a
myriad
different
structures
find
polymers
with
optimal
properties
recyclability.
silico
methods
could
mitigate
issues
drastically
increase
rate
at
which
new
recyclable
be
developed.
We
demonstrate
how
collision
frequency
between
reactive
groups
in
monomers,
derived
from
nonreactive
(i.e.,
no
changes)
molecular
dynamics
simulations,
used
for
simultaneous
computation
ΔHp
ΔSp
respective
3.5
kJ
mol–1
6.7
J
K–1
average
deviation
experimental
data.
