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Title: Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

Abstract

A high-fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry’s law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0-95%) and temperatures (30-60°C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica-filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.

Authors:
 [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1249139
Report Number(s):
LLNL-JRNL-663803
Journal ID: ISSN 1439-4235
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
ChemPhysChem
Additional Journal Information:
Journal Volume: 16; Journal Issue: 14; Journal ID: ISSN 1439-4235
Publisher:
ChemPubSoc Europe
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Sun, Yunwei, Harley, Stephen J., and Glascoe, Elizabeth A.. Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers. United States: N. p., 2015. Web. doi:10.1002/cphc.201500372.
Sun, Yunwei, Harley, Stephen J., & Glascoe, Elizabeth A.. Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers. United States. doi:10.1002/cphc.201500372.
Sun, Yunwei, Harley, Stephen J., and Glascoe, Elizabeth A.. Thu . "Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers". United States. doi:10.1002/cphc.201500372. https://www.osti.gov/servlets/purl/1249139.
@article{osti_1249139,
title = {Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers},
author = {Sun, Yunwei and Harley, Stephen J. and Glascoe, Elizabeth A.},
abstractNote = {A high-fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry’s law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0-95%) and temperatures (30-60°C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica-filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.},
doi = {10.1002/cphc.201500372},
journal = {ChemPhysChem},
issn = {1439-4235},
number = 14,
volume = 16,
place = {United States},
year = {2015},
month = {8}
}

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Works referenced in this record:

Gas sorption, diffusion, and permeation in poly(dimethylsiloxane)
journal, February 2000