14 research outputs found
Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials
A number of topological
structures for PAF-1 are compared with
an amorphous structure for PAF-1, reproducing the ultrahigh surface
area and pore volume observed experimentally. We compare the porosity
properties of these structures and discuss potential structural strategies
for increasing porosity and gas uptake properties. The PAF-1 network
formation mechanism is simulated through use of an automated generation
process, revealing the importance of the solvent in the resulting
network structure and porosity properties. This opens up new rational
design strategies and considerations for developing the next generation
of porous framework materials
Bespoke Force Field for Simulating the Molecular Dynamics of Porous Organic Cages
Most organic molecules pack in such a way to minimize
free space,
therefore exhibit minimal void volume and hence permanent porosity
in the solid state is rare. We have previously demonstrated the synthesis
of porous organic cages that are permanently porous to a variety of
gases. However, study of the static structure alone does not adequately
explain the porosity of these materials. This is especially evident
in <b>CC3</b>, which takes up a large amount of nitrogen experimentally
but its porosity is not obvious from consideration of the computed
geometric solvent accessible surface area of the static crystal structure
obtained from single crystal X-ray diffraction data. In this study,
we show that the structure and flexibility of these organic cages
is not well represented by “off the shelf” force fields
that have been developed in other areas. Hence, we develop and test
a bespoke force field (CSFF) for simulating the molecular dynamics
of a series of porous organic cage materials. The development of CSFF
has unlocked the ability to investigate phenomena that are difficult
to study by direct experiments, for example, molecular dynamic analysis
of the window diameters in <b>CC3</b> has helped to rationalize
its high N<sub>2</sub> uptake. In the future, there is much scope
to use CSFF to understand the uptake of gases and also larger guests
such as halogens and solvents within a whole host of different cage
systems leading on to the use of MD analysis for in silico screening
of cage materials for particular molecular separations. If reliable,
this could be faster than the associated sorption experiments
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable
Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
Some organic cage molecules have
structures with protected, internal
pore volume that cannot be in-filled, irrespective of the solid-state
packing mode: that is, they are intrinsically porous. Amorphous packings
can give higher pore volumes than crystalline packings for these materials,
but the precise nature of this additional porosity is hard to understand
for disordered solids that cannot be characterized by X-ray diffraction.
We describe here a computational methodology for generating structural
models of amorphous porous organic cages that are consistent with
experimental data. Molecular dynamics simulations rationalize the
observed gas selectivity in these amorphous solids and lead to insights
regarding self-diffusivities, gas diffusion trajectories, and gas
hopping mechanisms. These methods might be suitable for the de novo
design of new amorphous porous solids for specific applications, where
“rigid host” approximations are not applicable