Evaluation ofCO(2)-philicity and thickening capability of multichain poly(ether-carbonate) with assistance of molecular simulations

摘要

Phenyl-centered tri-chain poly(ether-carbonate) (TMA-PEC), phenyl-centered double-chain poly(ether-carbonate) (TPA-PEC), and phenyl-centered four-chain poly(ether-carbonate) (TFA-PEC) were synthesized to act as CO(2)thickener. Their solubility in CO(2)was measured by cloud point pressure. In order to explore the material characteristics that affect the solubility, dynamic simulations were used to analyze intermolecular polymer interactions, and the interaction between polymers and CO2. It was found that TPA-PEC and TMA-PEC has better solubility than TFA-PEC in CO(2)among the three polymers while the thickening effect is poor, TFA-PEC possess the best viscosity thickening effect while the solubility in CO(2)is unfavorable. The silicone unit 1,1,1,3,5,5,5-heptamethyl-3-(3-[oxiran-2-ylmethoxy] propyl)trisiloxane modified TFA-PEC (TFA-PEC-SAGE) combine good solubility and good thickening ability together. The molecular simulations show that TPA-PEC and TMA-PEC have weaker intermolecular interactions and TPA-PEC and TMA-PEC have stronger interaction with CO(2)which are beneficial to the solubility.