Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
26(2), P. 903 - 921
Published: Dec. 13, 2023
To
better
understand
the
heterogeneous
anisotropic
nanocomposite
features
and
provide
reliable
underlying
constitutive
parameters
of
carbon
fiber
for
continuum-level
simulations,
hierarchical
modeling
approaches
combining
quantum
chemistry,
molecular
dynamics,
numerical
analytical
micromechanics
are
employed
studying
structure-performance
relationships
precursor-inherited
sheath-core
layers.
A
robust
debonding
force
field
is
derived
from
energy
matching
protocols,
including
bond
dissociation
enthalpy
calculations
rigid-constraint
potential
surface
scan.
Logistic
long
range
stretching
curves
with
exponential
shifted
vdW
designed
to
diminish
perturbations.
The
pseudo-crystalline
microstructure
proposed
validated
using
virtual
wide
angle
X-ray
diffraction
patterns
bond-orientational
order
parameters.
distribution
or
alignment
microstructures
collected
chemical
topology
analysis
normal
vector
extractions.
Non-equilibrium
tensile
loading
simulation
predicts
decomposed
strain
contributions,
principal-axis
modulus,
strength
limit,
localized
stress,
fracture
morphologies
model.
Finally,
an
atomistically-informed
stiffness
prediction
model
homogenization
self-consistent
Eshelby-Mori-Tanaka-type
effective
mean
theory
proposed,
giving
a
successful
estimation
overall
matrix
system.
models
in
combination
carbonization
reaction
template
will
help
providing
efficient
feasible
schemes
synergistic
process-performance
control
distinct
types
fiber.
International Journal of Molecular Sciences,
Journal Year:
2024,
Volume and Issue:
25(3), P. 1613 - 1613
Published: Jan. 28, 2024
Previous
computational
and
experimental
studies
showed
that
charges
located
at
the
surroundings
of
hydrogen
bonds
can
exert
two
opposite
effects
on
them:
rupture
or
strengthening
bond.
This
work
aims
to
generalize
effect
in
different
hydrogen-bonded
systems
propose
a
coherent
explanation
this
effect.
For
these
purposes,
19
with
intra-
intermolecular
were
studied
computationally
DFT.
The
FT-IR
spectra
simulated,
energy
components
bond
separately
determine
their
variation
upon
presence
charge:
charge
transfer
molecular
overlap.
It
was
determined
either
breaking
be
favored
one
over
other,
for
instance,
depending
heteroatom
involved
In
addition,
it
is
by
directly
related
decrease
between
monomers,
which
explained
an
increase
overlapping,
suggesting
more
covalent
character
interaction.
understanding
how
are
affected
important,
as
key
towards
strategy
manipulate
convenience.
ACS Omega,
Journal Year:
2024,
Volume and Issue:
9(23), P. 24831 - 24844
Published: May 31, 2024
The
adsorption
of
5-fluorouracil
(5FU)
on
Watson–Crick
(WC)
base
pairs
and
Hoogsteen
(HT)
has
been
studied
using
the
dispersion-corrected
density
functional
theory
(DFT).
adsorption,
binding
energy,
thermochemistry
for
drug
5FU
WC
HT
were
determined.
most
stable
geometries
near
planar
geometry,
a
higher
preference
than
pairs.
energies
nucleobase
are
consistently
pristine
pairs,
indicating
that
pair
cleavage
is
less
likely
during
drug.
enthalpy
change
formation
5FU–DNA
5FU–nucleobases
enthalpy-driven.
Egap
AT
higher,
suggesting
their
chemical
reactivity
toward
further
reaction
would
be
GC
electron
difference
(EDD)
analysis
shows
significant
decrease
in
aromatic
regions
purine
bases
(adenine/guanine)
compared
to
pyrimidine
bases.
MESP
diagram
5FU–nucleobase
complexes
directional
interaction,
with
positive
molecule
interacting
negative
region
other
molecules.
atoms
show
ρ(r)
values
C═O···H–N
those
N···H/N–H···O.
N···H
intermolecular
bonds
between
pair/drug
nucleobases
weak,
closed
shell
interactions
electrostatic
nature.
noncovalent
interaction
several
new
spikes
engendered
along
an
increase
strength,
which
indicates
H-bonding
stronger
play
dominant
role
stabilizing
complexes.
Energy
decomposition
drug–nucleobase
complex
marginal
contributions
Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
25(37), P. 25191 - 25204
Published: Jan. 1, 2023
MESP
topology
analysis
suggests
a
CC
bond
continuum
in
chemistry
which
encompasses
all
kinds
of
covalent,
non-covalent
and
borderline
cases
such
as
transition
states.
Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
26(2), P. 903 - 921
Published: Dec. 13, 2023
To
better
understand
the
heterogeneous
anisotropic
nanocomposite
features
and
provide
reliable
underlying
constitutive
parameters
of
carbon
fiber
for
continuum-level
simulations,
hierarchical
modeling
approaches
combining
quantum
chemistry,
molecular
dynamics,
numerical
analytical
micromechanics
are
employed
studying
structure-performance
relationships
precursor-inherited
sheath-core
layers.
A
robust
debonding
force
field
is
derived
from
energy
matching
protocols,
including
bond
dissociation
enthalpy
calculations
rigid-constraint
potential
surface
scan.
Logistic
long
range
stretching
curves
with
exponential
shifted
vdW
designed
to
diminish
perturbations.
The
pseudo-crystalline
microstructure
proposed
validated
using
virtual
wide
angle
X-ray
diffraction
patterns
bond-orientational
order
parameters.
distribution
or
alignment
microstructures
collected
chemical
topology
analysis
normal
vector
extractions.
Non-equilibrium
tensile
loading
simulation
predicts
decomposed
strain
contributions,
principal-axis
modulus,
strength
limit,
localized
stress,
fracture
morphologies
model.
Finally,
an
atomistically-informed
stiffness
prediction
model
homogenization
self-consistent
Eshelby-Mori-Tanaka-type
effective
mean
theory
proposed,
giving
a
successful
estimation
overall
matrix
system.
models
in
combination
carbonization
reaction
template
will
help
providing
efficient
feasible
schemes
synergistic
process-performance
control
distinct
types
fiber.
