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Title: Structure-property model for polyethylene-derived carbon fiber

Authors:
; ; ; ; ORCiD logo; ORCiD logo; ; ; ; ; ORCiD logo;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1396785
Grant/Contract Number:
AC02-06CH11357; DOC-2868
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 107; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 15:41:34; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Behr, Michael J., Landes, Brian G., Barton, Bryan E., Bernius, Mark T., Billovits, Gerry F., Hukkanen, Eric J., Patton, Jasson T., Wang, Weijun, Wood, Charlie, Keane, Denis T., Rix, James E., and Weigand, Steven J.. Structure-property model for polyethylene-derived carbon fiber. United Kingdom: N. p., 2016. Web. doi:10.1016/j.carbon.2016.06.032.
Behr, Michael J., Landes, Brian G., Barton, Bryan E., Bernius, Mark T., Billovits, Gerry F., Hukkanen, Eric J., Patton, Jasson T., Wang, Weijun, Wood, Charlie, Keane, Denis T., Rix, James E., & Weigand, Steven J.. Structure-property model for polyethylene-derived carbon fiber. United Kingdom. doi:10.1016/j.carbon.2016.06.032.
Behr, Michael J., Landes, Brian G., Barton, Bryan E., Bernius, Mark T., Billovits, Gerry F., Hukkanen, Eric J., Patton, Jasson T., Wang, Weijun, Wood, Charlie, Keane, Denis T., Rix, James E., and Weigand, Steven J.. 2016. "Structure-property model for polyethylene-derived carbon fiber". United Kingdom. doi:10.1016/j.carbon.2016.06.032.
@article{osti_1396785,
title = {Structure-property model for polyethylene-derived carbon fiber},
author = {Behr, Michael J. and Landes, Brian G. and Barton, Bryan E. and Bernius, Mark T. and Billovits, Gerry F. and Hukkanen, Eric J. and Patton, Jasson T. and Wang, Weijun and Wood, Charlie and Keane, Denis T. and Rix, James E. and Weigand, Steven J.},
abstractNote = {},
doi = {10.1016/j.carbon.2016.06.032},
journal = {Carbon},
number = C,
volume = 107,
place = {United Kingdom},
year = 2016,
month =
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.carbon.2016.06.032

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  • The purpose of this investigation was to examine the effects of thermal history during cooling from the melt on the degree of crystallinity, morphology, and mechanical properties of polyphenylenesulfide (PPS)/carbon fiber composites. Three thermal treatments were employed in this study: isothermal crystallization from the melt at 140, 160, 180, 200, and 220 C; quenching from 315 C and then annealing at 160 and 200 C; and nonisothermal crystallization from the melt at rates varying from 0.4 C/min to 68 C/s. The effect of varying the thermal history of the sample on the degree of crystallinity developed in the matrix polymermore » was determined using DSC. The effect of thermal history on and the resulting matrix morphology was examined by SEM. The subsequent effects of the degree of crystallinity and the morphology on the mechanical behavior of the samples were monitored by transverse tensile tests and flexural tests. In all cases, the transverse tensile and flexural moduli increased as the amount of crystallinity in the samples increased. However, samples with greater amounts of crystallinity did not always yield higher transverse tensile or flexural strengths. Upon examination of the composite samples by electron microscopy, it was observed that large increases in the values of the transverse tensile and flexural strengths could be correlated with structural changes in the matrix. 25 refs.« less
  • Sulfonated polyethylene is an emerging precursor for the production of carbon fibers. Pyrolysis of sulfonated polyethylene was characterized by thermogravimetric analysis (TGA). n-heptane-4-sulfonic acid (H4S) was selected as a model compound for the study of sulfonated polyethylene. Density functional theory and conventional transition state theory were used to determine the rate constants of pyrolysis for H4S from 300-1000 K. Multiple reaction channels from two different mechanisms were explored: 1) internal five-centered elimination (Ei 5) and 2) radical chain reaction. The pyrolysis of H4S was simulated with kinetic Monte Carlo (kMC) to obtain TGA plots that compared favorably to experiment. Wemore » observed that at tem- peratures < 550 K, the radical mechanism was dominant and yielded the trans-alkene, whereas cis-alkene was formed at higher temperatures from the internal elimination. The maximum rates of % mass loss became independent of initial OH radical concentration at 440-480 K. Experimentally, the maximum % mass loss occurred from 440-460 K (heating rate dependent). Activation energies derived from the kMC-simulated TGAs of H4S (26-29 kcal/mol) agreed with experiment for sulfonated polyethylene ( 31 kcal/mol). The simulations revealed that in this region, decomposition of radical HOSO2 became competitive to H abstraction by HOSO2, making OH the carrying radical for the reaction chain. The maximum rate of % mass loss for internal elimination was observed at temperatures > 600 K. Low-scale carbonization utilizes temperatures < 620 K; thus, internal elimination will not be competitive. Ei5 elimination has been studied for sulfoxides and sulfones, but this represents the first study of internal elimination in sulfonic acids. Nonlinear Arrhenius plots were found for all bimolecular reactions. The most significant nonlinear behavior was observed for reactions where the barrier was small. For reactions with low activation barriers, nonlinearity was traced to conflicting trends between the exponential temperature dependence of the energetic term and the temperature dependence of the vibrational partition function of the transitional modes.« less