采用分子动力学方法模拟汽油组分在聚乙二醇（PEG）膜中的溶解-扩散行为。吸附动力学模拟结果表明,动力学平衡之后,噻吩与聚合物表面距离明显缩短。PEG对噻吩与正庚烷的吸附能分别为-52.17 kJ/mol和-38.00 kJ/mol。PEG对噻吩的吸附能小于正庚烷,因而PEG对噻吩具有吸附选择性。扩散动力学模拟结果表明,在不同温度下,噻吩的扩散系数均高于正庚烷,PEG对噻吩具有扩散选择性,与实验结果相符。
In this paper, molecular dynamics simulations were used to estimate the sorption-diffusion properties of gasoline components in polyethylene glycol （PEG） membranes. The result of sorption simulation indicates that the distance between thiophene and the surface of PEG is shorten after simulation, the adsorption energies of thiophene and heptane are - 52.17 kJ/mol and - 38.00 kJ/mol. The adsorption energy of thiophene is lower than of heptane. The result of diffusion simulation suggestes that the diffusion coefficient constants of thiophene are higher at all simulation temperature, which is consisted with the experiment results.
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