Molecular Dynamics Simulation Study on the Solubility, Diffusion, and Permeation Characteristics of Hydrogen-Blended Natural Gas in Polyvinyl Chloride

Yubin Gui

doi:10.6919/ICJE.202603_12(3).0038

Authors

Yubin Gui

DOI:

https://doi.org/10.6919/ICJE.202603_12(3).0038

Keywords:

Hydrogen-blended Natural Gas; Polyvinyl Chloride (PVC); Permeation Properties; Molecular Dynamics Simulation; Grand Canonical Monte Carlo.

Abstract

Against the backdrop of carbon neutrality goals, blending hydrogen into natural gas to form hydrogen-hydrocarbon mixed fuels has become a crucial pathway for building a clean energy system. However, hydrogen blending imposes specific requirements on pipeline transportation materials: while metal pipelines face risks of hydrogen-induced cracking, non-metallic pipelines, although avoiding this hazard, exhibit high gas permeability due to their polymeric nature, potentially leading to significant energy losses and safety hazards.Therefore, this study focuses on typical operating conditions of urban gas networks (temperatures of 270–310 K and pressures of 0.1–0.7 MPa). Using molecular dynamics simulations combined with Grand Canonical Monte Carlo methods, we systematically investigated the solubility, diffusion, and permeation characteristics of hydrogen and methane in polyvinyl chloride (PVC) at a hydrogen blending ratio of 10%.The results indicate that the solubility coefficients of both hydrogen and methane decrease with increasing temperature. In contrast, their diffusion coefficients increase with rising temperature and pressure. The permeability coefficient increases with temperature, primarily because the enhancing effect of the diffusion coefficient outweighs the reducing effect of the solubility coefficient.This study reveals the permeation mechanism of hydrogen-blended natural gas in PVC at the molecular level, providing a theoretical basis for the selection and safety evaluation of non-metallic pipeline materials for transporting hydrogen-blended gas.

Downloads

Download data is not yet available.

References

[1] International Renewable Energy Agency (IRENA) and United Nations Industrial Development Organization (UNIDO) Support Global Energy Transition Through Green Hydrogen[J].M2 Presswire,2022

[2] Meng Deqi. Effectively reducing carbon emissions to achieve carbon emission reduction targets-Experimental study on the feasibility of hydrogen blending into natural gas[J]. Modern Home Appliances, 2022, (10): 51-55.

[3] Zhao Y ,Chen J .Collaborative Optimization Scheduling of Multi-Microgrids Incorporating Hydrogen-Doped Natural Gas and P2G–CCS Coupling under Carbon Trading and Carbon Emission Constraints[J].Energies,2024,17(8):1954-.

[4] A. M K ,Teresa P .Hydrogen blending in existing natural gas transmission pipelines: a review of hydrogen embrittlement, governing codes, and life prediction methods[J].Corrosion Reviews,2023,41(3):319-347.

[5] Rosa N ,Fereidani A N ,Cardoso J B , et al.Advances in hydrogen blending and injection in natural gas networks: A review[J].International Journal of Hydrogen Energy,2025,105367-381.

[6] Iamarino M ,D’Angola A .Trends, Challenges, and Viability in Green Hydrogen Initiatives[J].Energies,2025,18(17):4476-4476.

[7] Zheng D ,Li J ,Yu B , et al.Investigation on the methane emissions from permeation of urban gas polyethylene pipes under the background of hydrogen-mixed natural gas transportation[J].Journal of Cleaner Production,2024,479144070-144070.

[8] Wu Hua, Xu Yingying, Xu Ling, et al. Adaptability and evaluation method of pipeline materials in hydrogen blended natural gas pipeline network[J]. Mechanics in Engineering, 2024, 46(04): 722-731.

[9] Wang Huiling, Ming Hongliang, Wang Jianqiu, et al. Research progress on hydrogen permeation behavior of pipeline steel in hydrogen-blended natural gas[J]. Journal of Chinese Society for Corrosion and Protection, 2025, 45(02): 249-260.

[10] Zheng D ,Li J ,Yu B , et al.Grand canonical Monte Carlo and molecular dynamics investigation of hydrogen solubility and diffusivity in nonmetallic polyvinyl chloride, polyethylene and polyvinylidene fluoride pipes materials[J].Fuel,2024,362130925-.

[11] YunFeng M ,ShunNan L ,Zhuo L , et al.Diffusion Behavior of VOC Molecules in Polyvinyl Chloride Investigated by Molecular Dynamics Simulation[J].International Journal of Environmental Research and Public Health,2023,20(4):3235-3235.

[12] Song Shihan, Liu Wenhao, Zhou Rui'an, et al. Study on outgassing acceleration factors of different materials based on Arrhenius equation[J/OL]. Chinese Journal of Vacuum Science and Technology, 1-7[2025-11-19].

[13] V F O ,Ali A A ,E. J B , et al.Effects of chain length on the structure and dynamics of polyvinyl chloride during atomistic molecular dynamics simulations[J].Molecular Simulation,2023,49(15):1401-1412.

[14] Li X ,Shao P ,Wang J , et al.Study on the permeability behaviour of hydrogen doped natural gas in polyethylene pipeline[J].Journal of Physics: Conference Series,2024,2713(1):

[15] Zheng D ,Huang H ,Liu B , et al.Microscopic simulation study on the penetration property of pure hydrogen sulfide gas in polyethylene and polyvinylidene fluoride[J].Energy,2024,297131255-.

[16] Bai Lijie, Li Minghui, Wang Hongyan, et al. Selection of antistatic agent in apparent density detection of PVC resin[J]. Polyvinyl Chloride, 2022, 50(11): 34-35.