掺氢天然气在无定形PE中的渗透模拟数据集

为了揭示掺氢天然气在PE中的渗氢扩散机理，辅助掺氢天然气在PE中的渗透实验结果，获得温度、压力和掺氢比对掺氢天然气在无定形PE中吸附等温线、溶解度系数、扩散系数和渗透系数的影响规律，开展了模拟研究。首先通过巨正则蒙特卡洛法得到不同温度和掺氢比下掺氢天然气在无定形PE中吸附等温线和溶解度系数，然后通过分子动力学模拟法得到不同温度、压力和掺氢比下掺氢天然气在无定形PE中扩散系数，最后计算得到不同温度、压力和掺氢比下掺氢天然气在无定形PE中的渗透系数。

To uncover the hydrogen permeation and diffusion mechanism of hydrogen-blended natural gas in polyethylene (PE), support the analysis of experimental permeation results for hydrogen-blended natural gas in PE, and clarify the influence rules of temperature, pressure and hydrogen blending ratio on the adsorption isotherms, solubility coefficients, diffusion coefficients and permeation coefficients of hydrogen-blended natural gas in amorphous PE, this simulation study was conducted. First, the grand canonical Monte Carlo (GCMC) method was employed to acquire the adsorption isotherms and solubility coefficients of hydrogen-blended natural gas in amorphous PE under different temperatures and hydrogen blending ratios. Then, the molecular dynamics (MD) simulation method was used to obtain the diffusion coefficients of hydrogen-blended natural gas in amorphous PE under varying temperatures, pressures and hydrogen blending ratios. Finally, the permeation coefficients of hydrogen-blended natural gas in amorphous PE corresponding to the aforementioned variable conditions were calculated.