自含微孔高分子薄膜之結構特性與其氣體分離機制之分子模擬解析

Molecular Simulation Study of Structure Characteristics and Transport Behavior for Triptycene-based Polymers of Intrinsic Microporosity (PIMs)

陳奕叡(Yi-Rui Chen)

指導教授 ： 童國倫

國立臺灣大學/工學院/化學工程學研究所/碩士(2015年)

https://doi.org/10.6342/NTU.2015.10294

摘要

無資料

關鍵字

分子模擬 ； 蒙地卡羅 ； 梯狀結構 ； 自含微孔高分子

並列摘要

Molecular dynamics (MD) and Monte Carlo (MC) simulation techniques were used to investigate the structural characteristics and transport behavior of PIM-Trip-TB and KAUST-PI-1 membranes. Potential in gas separation processes, the PIM-Trip-TB and KAUST-PI-1 membranes are composed of shape-persistent bridged Triptycene (Trip) unit. The effect of the Triptycene unit on the membrane structure, mechanical strength and gas transport behavior was analyzed in this study. Compared to PIM-PI-1 which consists of a less rigid spirobisindane (SBI) unit, the PIM-Trip-TB and KAUST-PI-1 revealed larger surface area, higher fraction free volume, higher value of Young’s modulus, and narrower distribution of dihedral angles. Furthermore, the membrane transport properties were evaluated by investigating the adsorption isotherm and self-diffusion behaviors of various gases within the membranes. The simulation results agreed well with the experimental data, demonstrating combined MD and MC techniques are a reliable tool for the characterization of membranes.

並列關鍵字

Molecular Dynamics ； Monte Carlo ； Triptycene-based ； Polymers of Intrinsic Microporosity (PIMs)

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