Molecular simulations of pim-1-like polymers of intrinsic microporosity

Gregory S. Larsen; Ping Lin; Kyle E. Hart; Coray M. Colina

doi:10.1021/ma200345v

Molecular simulations of pim-1-like polymers of intrinsic microporosity

Gregory S. Larsen
, Ping Lin
, Kyle E. Hart
, Coray M. Colina

Research output: Contribution to journal › Article › peer-review

220 Scopus citations

Abstract

Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 has been well studied by both simulations and experiments and is compared in this work to two different PIM-1-like polymers, PIM-1c and PIM-1n. A detailed method for the generation of representative structures, including charge assignment from ab initio calculations, is presented along with simulated characterization of the pore size distributions, surface areas, structure factors, and methane adsorption isotherms. Simulated scattering for PIM-1c and PIM-1n show similar characteristic peaks as PIM-1, suggesting similar conformations. Adsorption isotherms of methane in PIM-1, PIM-1c, and PIM-1n were also predicted and compared to experimental data for PIM-1.

Original language	English
Pages (from-to)	6944-6951
Number of pages	8
Journal	Macromolecules
Volume	44
Issue number	17
DOIs	https://doi.org/10.1021/ma200345v
State	Published - Sep 13 2011
Externally published	Yes

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title = "Molecular simulations of pim-1-like polymers of intrinsic microporosity",

abstract = "Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 has been well studied by both simulations and experiments and is compared in this work to two different PIM-1-like polymers, PIM-1c and PIM-1n. A detailed method for the generation of representative structures, including charge assignment from ab initio calculations, is presented along with simulated characterization of the pore size distributions, surface areas, structure factors, and methane adsorption isotherms. Simulated scattering for PIM-1c and PIM-1n show similar characteristic peaks as PIM-1, suggesting similar conformations. Adsorption isotherms of methane in PIM-1, PIM-1c, and PIM-1n were also predicted and compared to experimental data for PIM-1.",

author = "Larsen, \{Gregory S.\} and Ping Lin and Hart, \{Kyle E.\} and Colina, \{Coray M.\}",

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doi = "10.1021/ma200345v",

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T1 - Molecular simulations of pim-1-like polymers of intrinsic microporosity

AU - Larsen, Gregory S.

AU - Lin, Ping

AU - Hart, Kyle E.

AU - Colina, Coray M.

PY - 2011/9/13

Y1 - 2011/9/13

N2 - Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 has been well studied by both simulations and experiments and is compared in this work to two different PIM-1-like polymers, PIM-1c and PIM-1n. A detailed method for the generation of representative structures, including charge assignment from ab initio calculations, is presented along with simulated characterization of the pore size distributions, surface areas, structure factors, and methane adsorption isotherms. Simulated scattering for PIM-1c and PIM-1n show similar characteristic peaks as PIM-1, suggesting similar conformations. Adsorption isotherms of methane in PIM-1, PIM-1c, and PIM-1n were also predicted and compared to experimental data for PIM-1.

AB - Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 has been well studied by both simulations and experiments and is compared in this work to two different PIM-1-like polymers, PIM-1c and PIM-1n. A detailed method for the generation of representative structures, including charge assignment from ab initio calculations, is presented along with simulated characterization of the pore size distributions, surface areas, structure factors, and methane adsorption isotherms. Simulated scattering for PIM-1c and PIM-1n show similar characteristic peaks as PIM-1, suggesting similar conformations. Adsorption isotherms of methane in PIM-1, PIM-1c, and PIM-1n were also predicted and compared to experimental data for PIM-1.

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JF - Macromolecules

IS - 17

ER -

Molecular simulations of pim-1-like polymers of intrinsic microporosity

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