硅橡胶类渗透蒸发膜及其扩散特性的分子动力学模拟
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摘要
从分子水平上认识高分子膜、高分子-有机杂化膜、高分子-无机杂化膜的物理化学性质和渗透物分子在这些膜内的扩散特性对设计具有特定性质和功能的渗透蒸发膜具有重要意义。本文首先建立了聚二甲基硅氧烷(PDMS)、高苯基含量的聚甲基双苯基硅氧烷(PMPhS)、高分子-有机杂化膜(PDMS-杯芳烃(CA)、PDMS-环糊精(CD))、高分子-无机杂化膜(PDMS-石墨(CG)、PDMS-二氧化硅(SiO_2))的模型,通过分子动力学模拟研究了膜的物理化学性质(溶解度参数、高分子链运动性、自由体积)和渗透物分子(苯、水)在膜内的扩散性质。
对于PMPhS膜,溶解度参数的计算结果显示随着膜中苯基含量的增加,PMPhS膜表现出更强的亲苯性。自由体积的计算结果表明随着苯基含量的增加,膜的自由体积分数减小,这主要是由于高分子链段的刚性增加所致。同时,苯的扩散系数较水分子的扩散系数的增加更为显著,因此苯基含量的增加能够同时强化硅橡胶膜对苯的吸附能力和苯在膜中的扩散速率,提高了膜的分离性能。
对高分子-有机杂化膜,实验表明CA引入PDMS后,膜的通量和分离因子表现出了“反常”的变化,即渗透通量和分离因子同时在1wt% CA含量时出现最低值,3wt% CA含量时出现最高值。本文利用分子动力学模拟技术从分子水平上解释这种现象,计算结果和实验结果吻合良好。模拟结果表明,高分子链的运动性和自由体积与PDMS和CA之间的相互作用密切相关。苯/水在无限稀释和饱和状态下的扩散系数表现出了相同的变化趋势,并且扩散系数的大小不仅与自由体积相关,还与扩散分子和CA之间的相互作用有关。将CD引入PDMS中,杂化膜的溶解度参数更接近苯分子,表现出更强的亲苯性。不同的环糊精含量会导致PDMS与环糊精超分子之间不同的相互作用,并使得高分子链段运动性降低,膜的自由体积分数降低。苯和水分子在杂化膜内的扩散系数,结果表明苯和水分子在具有较大自由体积和较高高分子链运动性的膜中扩散系数较大。
对高分子-无机杂化膜,将无机介质CG、SiO_2加入PDMS,降低高分子PDMS高分子链间相互作用。无机介质对高分子链的运动性影响不大,但使杂化膜自由体积分数降低。苯和水分子在杂化膜内的扩散系数结果显示体积较小的水分子在膜内扩散速率远大于体积较大的苯分子。苯和水分子在杂化膜内扩散系数的差异主要来自不同表面基团的CG或SiO_2对杂化膜膜内自由体积的影响所产生的。由于水分子可以渗透通过无机介质SiO_2,而无法渗透通过无机介质CG,因此水分子在PDMS-SiO_2杂化膜内的扩散系数大于PDMS-CG杂化膜。
Understanding the physical-chemical properties and the diffusion properties of polymeric membranes, polymer-organic hybrid membranes, and polymer-inorgainc membranes was crucial to design pervaporation membranes with tailored structure and desired properties. In this study, the detailed atomistic structures of the membranes were built, including polymeric poly-dimethylsiloxane (PDMS) and poly(methylphenylsilane) (PMPhS), polymer-organic hybrid membranes (PDMS-calix[4]arene (CA), PDMS-cyclodextrin (CD)), polymer-inorganic hybrid membranes (PDMS-graphite (CG) and PDMS-silica (SiO_2)). The physical-chemical properties (including solubility parameters, segmental mobility, free volume) and the diffusion properties of benzene/water in these membranes were studied by molecular dynamics simulations.
The solubility parameters of PMPhS membranes revealed that with the increase of phenyl group the membrane exhibited closer solubility parameter value to that of benzene. Although the FFV values of PMPhS membranes were decreased with the increase of phenyl group, the diffusion coefficients of benzene was enhanced. Thus the incorporation of phenyl group could improve the separation performance.
For polymer-organic hybrid membranes, in our previous experimental investigation, the normalized permeation rate of benzene (NPRb) and separation factor (benzene/water) through PDMS-CA hybrid membranes did not follow the usual monotonous or single peak/valley change, but accompanied minimum and maximum values instead. In the present study, it was expected to explain the unusual phenomenon by MDs method, and the MD results agreed well with the experimental results. The simulation outcome revealed that MSD and fractional free volume (FFV) values were closely dependent on interaction energy. Diffusion coefficients of benzene and water at“infinite dilution”and saturated condition displayed the same changing tendency, although the values at saturated condition were a bit larger. Moreover, it was observed that diffusion coefficients were not only related to FFV, but also affected by the interaction between CA and the penetrants. The solubility parameters of CD-f-PDMS membranes revealed that with the increase of CD the membrane exhibited closer solubility parameter value to that of benzene. The MSD of polymer chains in CD-f-PDMS hybrid membranes was decreased with the increase of CD content, which was possibly attributed to the different interaction energy between PDMS and CD. The FFV was decreased with the increase of CD content. The diffusion coefficients of benzene/water were closely related to the FFV, i.e., larger FFV resulted in bigger diffusion coefficients.
For polymer-inorganic hybrid membranes, incorporated CG and SiO_2 decreased the interaction between polymer chains of PDMS, had little influences on chain mobility, and decreased fraction of free volume. The diffusion coefficients of benzene and water in the membranes showed that the diffusion coefficients in hybrid membranes were smaller than those in the control membrane. These differences mainly came from the differences of free volume properties. It was also found that diffusion coefficient of water in PDMS-SiO_2 hybrid membranes was larger than that in PDMS-CG hybrid membranes, since water molecules could penetrate through the silica particles but be obstructed by graphite particles.
对于PMPhS膜,溶解度参数的计算结果显示随着膜中苯基含量的增加,PMPhS膜表现出更强的亲苯性。自由体积的计算结果表明随着苯基含量的增加,膜的自由体积分数减小,这主要是由于高分子链段的刚性增加所致。同时,苯的扩散系数较水分子的扩散系数的增加更为显著,因此苯基含量的增加能够同时强化硅橡胶膜对苯的吸附能力和苯在膜中的扩散速率,提高了膜的分离性能。
对高分子-有机杂化膜,实验表明CA引入PDMS后,膜的通量和分离因子表现出了“反常”的变化,即渗透通量和分离因子同时在1wt% CA含量时出现最低值,3wt% CA含量时出现最高值。本文利用分子动力学模拟技术从分子水平上解释这种现象,计算结果和实验结果吻合良好。模拟结果表明,高分子链的运动性和自由体积与PDMS和CA之间的相互作用密切相关。苯/水在无限稀释和饱和状态下的扩散系数表现出了相同的变化趋势,并且扩散系数的大小不仅与自由体积相关,还与扩散分子和CA之间的相互作用有关。将CD引入PDMS中,杂化膜的溶解度参数更接近苯分子,表现出更强的亲苯性。不同的环糊精含量会导致PDMS与环糊精超分子之间不同的相互作用,并使得高分子链段运动性降低,膜的自由体积分数降低。苯和水分子在杂化膜内的扩散系数,结果表明苯和水分子在具有较大自由体积和较高高分子链运动性的膜中扩散系数较大。
对高分子-无机杂化膜,将无机介质CG、SiO_2加入PDMS,降低高分子PDMS高分子链间相互作用。无机介质对高分子链的运动性影响不大,但使杂化膜自由体积分数降低。苯和水分子在杂化膜内的扩散系数结果显示体积较小的水分子在膜内扩散速率远大于体积较大的苯分子。苯和水分子在杂化膜内扩散系数的差异主要来自不同表面基团的CG或SiO_2对杂化膜膜内自由体积的影响所产生的。由于水分子可以渗透通过无机介质SiO_2,而无法渗透通过无机介质CG,因此水分子在PDMS-SiO_2杂化膜内的扩散系数大于PDMS-CG杂化膜。
Understanding the physical-chemical properties and the diffusion properties of polymeric membranes, polymer-organic hybrid membranes, and polymer-inorgainc membranes was crucial to design pervaporation membranes with tailored structure and desired properties. In this study, the detailed atomistic structures of the membranes were built, including polymeric poly-dimethylsiloxane (PDMS) and poly(methylphenylsilane) (PMPhS), polymer-organic hybrid membranes (PDMS-calix[4]arene (CA), PDMS-cyclodextrin (CD)), polymer-inorganic hybrid membranes (PDMS-graphite (CG) and PDMS-silica (SiO_2)). The physical-chemical properties (including solubility parameters, segmental mobility, free volume) and the diffusion properties of benzene/water in these membranes were studied by molecular dynamics simulations.
The solubility parameters of PMPhS membranes revealed that with the increase of phenyl group the membrane exhibited closer solubility parameter value to that of benzene. Although the FFV values of PMPhS membranes were decreased with the increase of phenyl group, the diffusion coefficients of benzene was enhanced. Thus the incorporation of phenyl group could improve the separation performance.
For polymer-organic hybrid membranes, in our previous experimental investigation, the normalized permeation rate of benzene (NPRb) and separation factor (benzene/water) through PDMS-CA hybrid membranes did not follow the usual monotonous or single peak/valley change, but accompanied minimum and maximum values instead. In the present study, it was expected to explain the unusual phenomenon by MDs method, and the MD results agreed well with the experimental results. The simulation outcome revealed that MSD and fractional free volume (FFV) values were closely dependent on interaction energy. Diffusion coefficients of benzene and water at“infinite dilution”and saturated condition displayed the same changing tendency, although the values at saturated condition were a bit larger. Moreover, it was observed that diffusion coefficients were not only related to FFV, but also affected by the interaction between CA and the penetrants. The solubility parameters of CD-f-PDMS membranes revealed that with the increase of CD the membrane exhibited closer solubility parameter value to that of benzene. The MSD of polymer chains in CD-f-PDMS hybrid membranes was decreased with the increase of CD content, which was possibly attributed to the different interaction energy between PDMS and CD. The FFV was decreased with the increase of CD content. The diffusion coefficients of benzene/water were closely related to the FFV, i.e., larger FFV resulted in bigger diffusion coefficients.
For polymer-inorganic hybrid membranes, incorporated CG and SiO_2 decreased the interaction between polymer chains of PDMS, had little influences on chain mobility, and decreased fraction of free volume. The diffusion coefficients of benzene and water in the membranes showed that the diffusion coefficients in hybrid membranes were smaller than those in the control membrane. These differences mainly came from the differences of free volume properties. It was also found that diffusion coefficient of water in PDMS-SiO_2 hybrid membranes was larger than that in PDMS-CG hybrid membranes, since water molecules could penetrate through the silica particles but be obstructed by graphite particles.
引文
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