Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure

Li, Yulan; Shin, Yongsoon; Kuang, Wenbin; Simmons, Kevin L.

doi:10.1016/j.ijhydene.2024.02.017

Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure

Journal Article · Fri Feb 09 23:00:00 EST 2024 · International Journal of Hydrogen Energy

DOI:https://doi.org/10.1016/j.ijhydene.2024.02.017· OSTI ID:2405900

^[1]; Shin, Yongsoon ^[1]; ^[1]; ^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Experimental data showed that a simple diffusion model doesn’t suffice to explain the hydrogen (H₂) release kinetics in nitrile butadiene rubber (NBR) composites (one with no filler or plasticizer, one with plasticizer only, one with fillers and plasticizer, and one with fillers only) after exposed to hydrogen gas at a pressure of 27.6 MPa. In this work, we developed a phase field model that considers the effect of H₂ gas bubble evolution on H₂ release kinetics. With the model, we simulated the effect of thermodynamic and kinetics properties on the nucleation, growth, and shrinkage of gas bubbles and H₂ release kinetics during and after decompression. Here, the results demonstrated that 1) the model built upon certain thermodynamic and kinetics properties of a given material can well describe its H₂ release kinetics measured in experiments, and 2) the model can predict the gas bubble evolution, which is associated with the material property degradation and failures, with accurate thermodynamic and kinetics properties or H₂ release data from experiments.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Hydrogen Fuel Cell Technologies Office (HFTO); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2405900

Alternate ID(s):: OSTI ID: 2301772

Report Number(s):: PNNL-SA--191921

Journal Information:: International Journal of Hydrogen Energy, Journal Name: International Journal of Hydrogen Energy Vol. 59; ISSN 0360-3199

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

Influence of carbon black on decompression failure and hydrogen permeation properties of filled ethylene-propylene-diene-methylene rubbers exposed to high-pressure hydrogen gas Yamabe, Junichiro; Nishimura, Shin Journal of Applied Polymer Science, Vol. 122, Issue 5 https://doi.org/10.1002/app.34344	journal	July 2011
Influence of pressure cycling on damage evolution in an unfilled EPDM exposed to high-pressure hydrogen Ono, Hiroaki; Nait-Ali, Azdine; Kane Diallo, Ousseynou International Journal of Fracture, Vol. 210, Issue 1-2 https://doi.org/10.1007/s10704-018-0266-y	journal	January 2018
Diffusion of hydrogen in mild steel Demarez, Al; Hock, Arthur G.; Meunier, Francis A. Acta Metallurgica, Vol. 2, Issue 2 https://doi.org/10.1016/0001-6160(54)90162-5	journal	March 1954
Applications of semi-implicit Fourier-spectral method to phase field equations Chen, L. Q.; Shen, Jie Computer Physics Communications, Vol. 108, Issue 2-3 https://doi.org/10.1016/S0010-4655(97)00115-X	journal	February 1998
Detection of hydrogen dissolved in acrylonitrile butadiene rubber by 1H nuclear magnetic resonance Nishimura, Shin; Fujiwara, Hirotada Chemical Physics Letters, Vol. 522 https://doi.org/10.1016/j.cplett.2011.11.080	journal	January 2012
Failure behavior of rubber O-ring under cyclic exposure to high-pressure hydrogen gas Yamabe, Junichiro; koga, Atsushi; Nishimura, Shin Engineering Failure Analysis, Vol. 35 https://doi.org/10.1016/j.engfailanal.2013.01.034	journal	December 2013
Influence of fillers on hydrogen penetration properties and blister fracture of rubber composites for O-ring exposed to high-pressure hydrogen gas Yamabe, Junichiro; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 34, Issue 4 https://doi.org/10.1016/j.ijhydene.2008.11.105	journal	February 2009
Evaluation of the change in chemical structure of acrylonitrile butadiene rubber after high-pressure hydrogen exposure Fujiwara, Hirotada; Yamabe, Junichiro; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 37, Issue 10 https://doi.org/10.1016/j.ijhydene.2012.02.084	journal	May 2012
Degradation behavior of acrylonitrile butadiene rubber after cyclic high-pressure hydrogen exposure Fujiwara, Hirotada; Ono, Hiroaki; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 40, Issue 4 https://doi.org/10.1016/j.ijhydene.2014.11.106	journal	January 2015
Leakage-type-based analysis of accidents involving hydrogen fueling stations in Japan and USA Sakamoto, Junji; Sato, Ryunosuke; Nakayama, Jo International Journal of Hydrogen Energy, Vol. 41, Issue 46 https://doi.org/10.1016/j.ijhydene.2016.08.060	journal	December 2016
Sealing performance analysis of rubber O-ring in high-pressure gaseous hydrogen based on finite element method Zhou, Chilou; Zheng, Jinyang; Gu, Chaohua International Journal of Hydrogen Energy, Vol. 42, Issue 16 https://doi.org/10.1016/j.ijhydene.2017.03.039	journal	April 2017
Swelling measurement during sorption and decompression in a NBR exposed to high-pressure hydrogen Castagnet, Sylvie; Ono, Hiroaki; Benoit, Guillaume International Journal of Hydrogen Energy, Vol. 42, Issue 30 https://doi.org/10.1016/j.ijhydene.2017.06.138	journal	July 2017
Inhomogeneity in acrylonitrile butadiene rubber during hydrogen elimination investigated by small-angle X-ray scattering Ohyama, Keiko; Fujiwara, Hirotada; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 43, Issue 2 https://doi.org/10.1016/j.ijhydene.2017.10.162	journal	January 2018
Hydrogen refuelling stations in the Netherlands: An intercomparison of quantitative risk assessments used for permitting Honselaar, Michel; Pasaoglu, Guzay; Martens, Adwin International Journal of Hydrogen Energy, Vol. 43, Issue 27 https://doi.org/10.1016/j.ijhydene.2018.04.111	journal	July 2018
Penetrated hydrogen content and volume inflation in unfilled NBR exposed to high-pressure hydrogen–What are the characteristics of unfilled-NBR dominating them? Ono, Hiroaki; Fujiwara, Hirotada; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 43, Issue 39 https://doi.org/10.1016/j.ijhydene.2018.08.031	journal	September 2018
A review on effect of hydrogen on rubber seals used in the high-pressure hydrogen infrastructure Zheng, Yiran; Tan, Yue; Zhou, Chilou International Journal of Hydrogen Energy, Vol. 45, Issue 43 https://doi.org/10.1016/j.ijhydene.2020.06.069	journal	September 2020
H-Mat hydrogen compatibility of polymers and elastomers Simmons, K. L.; Kuang, W.; Burton, S. D. International Journal of Hydrogen Energy, Vol. 46, Issue 23 https://doi.org/10.1016/j.ijhydene.2020.06.218	journal	March 2021
High-pressure gaseous hydrogen permeation test method -property of polymeric materials for high-pressure hydrogen devices (1)- Fujiwara, Hirotada; Ono, Hiroaki; Onoue, Kiyoaki International Journal of Hydrogen Energy, Vol. 45, Issue 53 https://doi.org/10.1016/j.ijhydene.2020.07.215	journal	October 2020
Hydrogen permeation under high pressure conditions and the destruction of exposed polyethylene-property of polymeric materials for high-pressure hydrogen devices (2)- Fujiwara, Hirotada; Ono, Hiroaki; Ohyama, Keiko International Journal of Hydrogen Energy, Vol. 46, Issue 21 https://doi.org/10.1016/j.ijhydene.2020.12.223	journal	March 2021
Damage evolution in polymer due to exposure to high-pressure hydrogen gas Kulkarni, Shank S.; Choi, Kyoo Sil; Kuang, Wenbin International Journal of Hydrogen Energy, Vol. 46, Issue 36 https://doi.org/10.1016/j.ijhydene.2021.03.035	journal	May 2021
Effects of fillers on the hydrogen uptake and volume expansion of acrylonitrile butadiene rubber composites exposed to high pressure hydrogen: -Property of polymeric materials for high pressure hydrogen devices (3)- Fujiwara, Hirotada; Ono, Hiroaki; Nishimura, Shin International Journal of Hydrogen Energy, Vol. 47, Issue 7 https://doi.org/10.1016/j.ijhydene.2021.11.061	journal	January 2022
High-pressure hydrogen decompression in sulfur crosslinked elastomers Wilson, Mark A.; Frischknecht, Amalie L. International Journal of Hydrogen Energy, Vol. 47, Issue 33 https://doi.org/10.1016/j.ijhydene.2022.03.015	journal	April 2022
Molecular dynamics simulation of H2 in amorphous polyethylene system: H2 diffusion in various PE matrices and bubbling during rapid depressurization Zhao, Jiawei; Wang, Xingguo; Yang, Qingquan International Journal of Hydrogen Energy, Vol. 47, Issue 93 https://doi.org/10.1016/j.ijhydene.2022.09.124	journal	December 2022
Multi-scale imaging of high-pressure hydrogen induced damage in EPDM rubber using X-ray microcomputed tomography, helium-ion microscopy and transmission electron microscopy Kuang, W.; Arey, B. W.; Dohnalkova, A. C. International Journal of Hydrogen Energy, Vol. 48, Issue 23 https://doi.org/10.1016/j.ijhydene.2022.12.004	journal	March 2023
Rate-dependent phase-field damage modeling of rubber and its experimental parameter identification Loew, Pascal J.; Peters, Bernhard; Beex, Lars A. A. Journal of the Mechanics and Physics of Solids, Vol. 127 https://doi.org/10.1016/j.jmps.2019.03.022	journal	June 2019
A generalised, multi-phase-field theory for dissolution-driven stress corrosion cracking and hydrogen embrittlement Cui, Chuanjie; Ma, Rujin; Martínez-Pañeda, Emilio Journal of the Mechanics and Physics of Solids, Vol. 166 https://doi.org/10.1016/j.jmps.2022.104951	journal	September 2022
Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels Hu, Shenyang; Henager, Charles H.; Heinisch, Howard L. Journal of Nuclear Materials, Vol. 392, Issue 2 https://doi.org/10.1016/j.jnucmat.2009.03.017	journal	July 2009
Phase-field simulations of intragranular fission gas bubble evolution in UO2 under post-irradiation thermal annealing Li, Yulan; Hu, Shenyang; Montgomery, Robert Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303 https://doi.org/10.1016/j.nimb.2012.11.028	journal	May 2013
On key parameters influencing cavitation damage upon fast decompression in a hydrogen saturated elastomer Jaravel, Julien; Castagnet, Sylvie; Grandidier, Jean-Claude Polymer Testing, Vol. 30, Issue 8 https://doi.org/10.1016/j.polymertesting.2011.08.003	journal	December 2011
Time-resolved statistics of cavity fields nucleated in a gas-exposed rubber under variable decompression conditions – Support to a relevant modeling framework Kane-Diallo, Ousseynou; Castagnet, Sylvie; Nait-Ali, Azdine Polymer Testing, Vol. 51 https://doi.org/10.1016/j.polymertesting.2016.03.004	journal	May 2016
In situ friction and wear behavior of rubber materials incorporating various fillers and/or a plasticizer in high-pressure hydrogen Kuang, Wenbin; Bennett, Wendy D.; Roosendaal, Timothy J. Tribology International, Vol. 153 https://doi.org/10.1016/j.triboint.2020.106627	journal	January 2021
A Model for Antiplasticization in Polystyrene Anderson, S. L.; Grulke, E. A.; DeLassus, P. T. Macromolecules, Vol. 28, Issue 8 https://doi.org/10.1021/ma00112a047	journal	April 1995
Evaluation of hydrogen dissolved in rubber materials under high-pressure exposure using nuclear magnetic resonance Fujiwara, Hirotada; Nishimura, Shin Polymer Journal, Vol. 44, Issue 8 https://doi.org/10.1038/pj.2012.111	journal	June 2012
A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials Li, Yulan; Hu, Shenyang; Sun, Xin npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0018-y	journal	April 2017
Nucleation and Growth of Gas Bubbles in Elastomers Gent, A. N.; Tompkins, D. A. Journal of Applied Physics, Vol. 40, Issue 6 https://doi.org/10.1063/1.1658026	journal	May 1969
Phase-Field Models for Microstructure Evolution Chen, Long-Qing Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112001.132041	journal	August 2002
A thermodynamically consistent elastoviscoplastic phase-field framework for structural damage in PTFE Fumes, Fabiano; Boldrini, José Luiz; Bittencourt, Marco Lúcio Latin American Journal of Solids and Structures, Vol. 20, Issue 6 https://doi.org/10.1590/1679-78257539	journal	January 2023
A Visualizing Study of Blister Initiation Behavior by Gas Decompression Koga, Atsushi; Yamabe, Tadahisa; Sato, Hiroyuki Tribology Online, Vol. 8, Issue 1 https://doi.org/10.2474/trol.8.68	journal	January 2013
The Impact of Plasticizer and Degree of Hydrolysis on Free Volume of Poly(vinyl alcohol) Films Fong, Rebecca; Robertson, Alexander; Mallon, Peter Polymers, Vol. 10, Issue 9 https://doi.org/10.3390/polym10091036	journal	September 2018
Effect of Functional Fillers on Tribological Characteristics of Acrylonitrile Butadiene Rubber after High-Pressure Hydrogen Exposures Choi, Byeong-Lyul; Jung, Jae; Baek, Un Polymers, Vol. 14, Issue 5 https://doi.org/10.3390/polym14050861	journal	February 2022
“Explosive Decompression Failure” of Rubbers: A Review of the Origins of Pneumatic Stress Induced Rupture in Elastomers Briscoe, B. J.; Savvas, T.; Kelly, C. T. Rubber Chemistry and Technology, Vol. 67, Issue 3 https://doi.org/10.5254/1.3538683	journal	July 1994

Similar Records

Wear resistance and friction reduction in acrylo nitrile butadiene rubber through hybrid combination of graphite flakes and nano tungsten disulphide

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings · OSTI ID:22591295

Studies on gel electrolyte based on nitrile-butadiene copolymers. Final report, 1 November 1991-30 November 1992

Technical Report · Tue Jun 01 00:00:00 EDT 1993 · OSTI ID:5849770

The Taste of Waste: The Edge of Eggshell Over Calcium Carbonate in Acrylonitrile Butadiene Rubber

Journal Article · Thu Nov 14 23:00:00 EST 2019 · Journal of Polymers and the Environment · OSTI ID:22959290

Related Subjects

08 HYDROGEN
Desorption
Phase Field Modeling
Robber
decompression
hydrogen

Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure

Citation Formats

References (41)

Similar Records

Related Subjects