摘要
使用分子动力学和巨正则蒙特卡洛的方法,构建不同嵌段比的聚二甲基硅氧烷-双酚A型聚碳酸酯(PC)嵌段共聚物,计算模拟了氧气和氮气在不同嵌段比共聚物中的溶解和扩散行为。结果表明,共聚物的溶解度系数大小变化与嵌段比关系不大,且不具有规律性,而氧气和氮气溶解度系数比在嵌段比为1∶1时达到最大,为3.44。随着聚二甲基硅氧烷嵌段的增加,共聚物的密度越来越小,对气体的阻隔能力越来越差,氧气和氮气的扩散系数均有较大的提高,其扩散系数比值变化不大。通过计算氧气和氮气在不同嵌段共聚物中的渗透系数的比值,在嵌段比为1∶1时,对氧气的选择渗透性能达到最大,PO2/PN2=4.83。这种从分子结构水平研究材料最优选择透过性的方法,在节约资源的同时大大提高了工作效率。
Molecular dynamics（ MD） and grand canonical Monte Carlo（ GCMC） method were used to study the permselectivity of oxygen in different block ratio of polydimethylsiloxane-bisphenol-A polycarbonate block copolymer. It is shown that the change of solubility coefficients of oxygen and nitrogen is not obvious with the variety of block ratio.When the ratio of polydimethylsiloxane and bisphenol-A polycarbonate block is 1∶ 1,the solubility coefficients of oxygen is as 3. 44 times as nitrogen. It is believed that in terms of different block ratio,the more the dimethylsiloxane block and the smaller the densities,the diffusion coefficient is higher. Finally,the best block ratio is confirmed to be 1∶ 1,and the permeability coefficient for oxygen is 4. 83 times as much as nitrogen＇s. They provide new method to study the permselectivity of materials in molecular level.
出处
《高分子材料科学与工程》
EI
CAS
CSCD
北大核心
2016年第5期115-118,123,共5页
Polymer Materials Science & Engineering
基金
表面物理与化学重点实验室开放基金资助项目(SPCXT201302)
四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地开放基金(11zxfk05)
省部共建国家重点实验室培育基地专职科研创新团队建设基金项目(14tdfk04)
