Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers

Yingying Jiang; Frank T. Willmore; David Sanders; Zachary P. Smith; Claudio P. Ribeiro; Cara M. Doherty; Aaron Thornton; Anita J. Hill; Benny D. Freeman; Isaac C. Sanchez

doi:10.1016/j.polymer.2011.02.035

Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers

Yingying Jiang, Frank T. Willmore, David Sanders, Zachary P. Smith, Claudio P. Ribeiro, Cara M. Doherty, Aaron Thornton, Anita J. Hill, Benny D. Freeman, Isaac C. Sanchez

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

96 Citations (Scopus)

Abstract

Within a polymer thin film, free volume elements have a wide range of size and topology. This broad range of free volume element sizes determines the ability for a polymer to perform molecular separations. Herein, six permeable thermally rearranged (TR) polymers and their precursors were studied. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamics and Monte Carlo methods were consistent with experimental observation that TR polymers are more permeable than their precursors. The cavity size distributions determined by simulation were also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. The diffusion, solubility and permeation of gases in TR polymers and their precursors were also simulated at 308 K, with results that agree qualitatively with experimental data.

Original language	English
Pages (from-to)	2244-2254
Number of pages	11
Journal	Polymer
Volume	52
Issue number	10
DOIs	https://doi.org/10.1016/j.polymer.2011.02.035
Publication status	Published - 4 May 2011
Externally published	Yes

Keywords

Cavity size
Molecular simulation
TR polymer

Access to Document

10.1016/j.polymer.2011.02.035

Cite this

@article{314341d5cb31437d887d8f7a8fa1d7a5,

title = "Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers",

abstract = "Within a polymer thin film, free volume elements have a wide range of size and topology. This broad range of free volume element sizes determines the ability for a polymer to perform molecular separations. Herein, six permeable thermally rearranged (TR) polymers and their precursors were studied. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamics and Monte Carlo methods were consistent with experimental observation that TR polymers are more permeable than their precursors. The cavity size distributions determined by simulation were also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. The diffusion, solubility and permeation of gases in TR polymers and their precursors were also simulated at 308 K, with results that agree qualitatively with experimental data.",

keywords = "Cavity size, Molecular simulation, TR polymer",

author = "Yingying Jiang and Willmore, {Frank T.} and David Sanders and Smith, {Zachary P.} and Ribeiro, {Claudio P.} and Doherty, {Cara M.} and Aaron Thornton and Hill, {Anita J.} and Freeman, {Benny D.} and Sanchez, {Isaac C.}",

year = "2011",

month = may,

day = "4",

doi = "10.1016/j.polymer.2011.02.035",

language = "English",

volume = "52",

pages = "2244--2254",

journal = "Polymer",

issn = "0032-3861",

publisher = "Elsevier",

number = "10",

}

TY - JOUR

T1 - Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers

AU - Jiang, Yingying

AU - Willmore, Frank T.

AU - Sanders, David

AU - Smith, Zachary P.

AU - Ribeiro, Claudio P.

AU - Doherty, Cara M.

AU - Thornton, Aaron

AU - Hill, Anita J.

AU - Freeman, Benny D.

AU - Sanchez, Isaac C.

PY - 2011/5/4

Y1 - 2011/5/4

N2 - Within a polymer thin film, free volume elements have a wide range of size and topology. This broad range of free volume element sizes determines the ability for a polymer to perform molecular separations. Herein, six permeable thermally rearranged (TR) polymers and their precursors were studied. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamics and Monte Carlo methods were consistent with experimental observation that TR polymers are more permeable than their precursors. The cavity size distributions determined by simulation were also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. The diffusion, solubility and permeation of gases in TR polymers and their precursors were also simulated at 308 K, with results that agree qualitatively with experimental data.

AB - Within a polymer thin film, free volume elements have a wide range of size and topology. This broad range of free volume element sizes determines the ability for a polymer to perform molecular separations. Herein, six permeable thermally rearranged (TR) polymers and their precursors were studied. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamics and Monte Carlo methods were consistent with experimental observation that TR polymers are more permeable than their precursors. The cavity size distributions determined by simulation were also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. The diffusion, solubility and permeation of gases in TR polymers and their precursors were also simulated at 308 K, with results that agree qualitatively with experimental data.

KW - Cavity size

KW - Molecular simulation

KW - TR polymer

UR - http://www.scopus.com/inward/record.url?scp=79955464285&partnerID=8YFLogxK

U2 - 10.1016/j.polymer.2011.02.035

DO - 10.1016/j.polymer.2011.02.035

M3 - Article

AN - SCOPUS:79955464285

SN - 0032-3861

VL - 52

SP - 2244

EP - 2254

JO - Polymer

JF - Polymer

IS - 10

ER -

Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers

Abstract

Keywords

Access to Document

Other files and links

Cite this