skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

Journal Article · · Polymer
 [1];  [2];  [3];  [3];  [3]; ORCiD logo [4]; ORCiD logo [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis. Chemical Sciences Division
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Storage and Distributed Resources Division; Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  3. California Inst. of Technology (CalTech), Pasadena, CA (United States). Materials and Process Simulation Center (MSC). Beckman Inst.
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis. Energy Storage and Distributed Resources Division
+ Show Author Affiliations

A multiscale, physically-based, reaction-diffusion kinetics model is developed for non-steady-state transport of simple gases through a rubbery polymer. Experimental data from the literature, new measurements of non-steady-state permeation and a molecular dynamics simulation of a gas-polymer sticking probability for a typical system are used to construct and validate the model framework. Using no adjustable parameters, the model successfully reproduces time-dependent experimental data for two distinct systems: (1) O2 quenching of a phosphorescent dye embedded in poly(n-butyl(amino) thionylphosphazene), and (2) O2, N2, CH4 and CO2 transport through poly(dimethyl siloxane). The calculations show that in the pre-steady-state regime, permeation is only correctly described if the sorbed gas concentration in the polymer is dynamically determined by the rise in pressure. The framework is used to predict selectivity targets for two applications involving rubbery membranes: CO2 capture from air and blocking of methane cross-over in an aged solar fuels device.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Bosch Energy Research Network
Grant/Contract Number:
AC02-05CH11231; SC0004993; DGE 1106400; 07.23.CS.15
OSTI ID:
1459399
Alternate ID(s):
OSTI ID: 1467629; OSTI ID: 1549186
Journal Information:
Polymer, Vol. 134; ISSN 0032-3861
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Figures / Tables (18)

Figure 1.(p. 4)figure Figure 1.
Figure 2.(p. 6)figure Figure 2.
Figure 3.(p. 8)figure Figure 3.
Figure 4.(p. 10)figure Figure 4.
Table 1.(p. 11)table Table 1.
Figure 5.(p. 15)figure Figure 5.
Figure 6.(p. 17)figure Figure 6.
Figure 7.(p. 18)figure Figure 7.
Table 2.(p. 18)table Table 2.
Figure 8.(p. 19)figure Figure 8.
Table 3.(p. 19)table Table 3.
Figure 9.(p. 20)figure Figure 9.
Figure 10.(p. 21)figure Figure 10.
Figure 9.(p. 23)figure Figure 9.
Table 5.(p. 25)table Table 5.
Figure 10.(p. 26)figure Figure 10.
Figure 11.(p. 27)figure Figure 11.
Table 6.(p. 29)table Table 6.

Similar Records

Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions
Journal Article · Fri Feb 28 00:00:00 EST 2020 · Journal of Polymer Science · OSTI ID:1459399
+7 more
Gas Permeability in Rubbery Polyphosphazene Membranes
Journal Article · Fri Sep 01 00:00:00 EDT 2006 · Journal of Membrane Science · OSTI ID:1459399
+3 more
Scalable Polymerized Metal-Organic Frameworks with CO2-philic Rubbery Polymers for Membrane CO2/N2 Separation
Technical Report · Mon Jul 15 00:00:00 EDT 2019 · OSTI ID:1459399

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
rubbery polymers
reaction-diffusion modeling
gas transport