金屬有機框架結構混合基材薄膜介面模擬與實驗驗證;Study of the Interface in Metal-Organic Framework Mixed Matrix Membranes: Simulation and Experiment

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题名:	金屬有機框架結構混合基材薄膜介面模擬與實驗驗證;Study of the Interface in Metal-Organic Framework Mixed Matrix Membranes: Simulation and Experiment
作者:	張博凱
贡献者:	國立中央大學化學工程與材料工程學系
关键词:	密度泛函理論計算;分子模擬計算;多尺度計算;金屬有機框架結構;混合基材薄膜;介面與氣體分離;Density functional theory (DFT);molecular simulation;multiscale modeling;metal-organic framework (MOF);mixed matrix membrane (MMM);interface and gas separation
日期:	2018-12-19
上传时间:	2018-12-20 10:58:27 (UTC+8)
出版者:	科技部
摘要:	分離程序目前耗費全球10-15％的總電力，而薄膜分離技術可大幅降低所需能源。同時，台灣已經承諾積極的減碳排量，此舉將需要實施二氧化碳捕獲技術包括發展薄膜應用於工業氣體分離。在混合基材薄膜(MMM)中用金屬有機框架結構(MOF)當作分離物質已經得到顯著地性能提升，相較傳統純有機薄膜的氣體滲透量與選擇比均有所提升。儘管全球許多團隊致力於開發並鑑定這類氣體分離薄膜，但對最重要的MOF-高分子界面卻缺乏深入的理解，以及其影響薄膜性能的原因。甚至連高分子滲透到MOF孔洞中，都在文獻中有多次提起卻只能從實驗中間接地討論。本計畫提議使用多尺度模擬計算，從量子到分子模擬，著手研究MOF-高分子界面和相關的氣體輸送現象，並透過實驗驗證探討此重要議題。因此本團隊也有提升實驗能力的必要性，以加速氣體滲透數據與計算結果的比較。我們提出升級本團隊已有的設備，建造一個更接近工業條件的高壓混合氣體膜滲透分析系統，並將本團隊推進MOF MMM研究的前端。最後，本計畫建議透過極端構造來推動目前對於MOF-高分子界面的理解，包括使用近期文獻中出現的非晶相MOF來形成“模糊”的界面，以及成長大顆粒單晶MOF並將期嵌入高分子中型成單一及均勻的界面。這些想法以前從未經過測試，但將為全球的MOF MMM研究團隊提供具有高度價值的研究數據。 ;Membrane technology can drastically reduce the energy spent on separation processes, currently using 10-15% of the world's energy production. In addition, Taiwan has committed to a progressive carbon reduction plan that will require implementation of carbon dioxide capture technologies, where membranes can contribute greatly. Metal-organic frameworks used as fillers in mixed-matrix membranes (M4) show promising performance, enhancing selectivity and permeability of gases in traditional pure polymer membranes. Despite much efforts by membrane scientists to discover and quantify M4 membranes, there is a lack of fundamental understanding of the MOF-polymer interface, which is crucial to the performance of the membrane. Even the penetration of MOF pores by surrounding polymer has not been observed directly by experimental methods, and discussion of this issue is only done with indirect XRD evidence.This project proposes to use computational techniques in various length-scales, from quantum to molecular level, to investigate the MOF-polymer interface and related gas transport mechanisms. Experimental capability in our own group is also necessary to compare gas permeation data with computational results with quicker turnaround speed. We propose the upgrade of existing equipment in our research group to fully construct a high-pressure mixed-gas membrane permeation analysis system that is closer to industrial conditions that would propel this team to the forefront of M4 research.Lastly, proposal will push the limits of the current understanding of MOF-polymer interfaces with extreme constructions of such membranes, including the use of the very recent idea of amorphous MOFs to form "blurred" interfaces, and the growth of large single-crystal MOFs embedded in polymers to study a single, uniform interface. These ideas have never been tested before but will provide useful information to the M4 community worldwide.
關聯:	財團法人國家實驗研究院科技政策研究與資訊中心
显示于类别:	[化學工程與材料工程學系 ] 研究計畫

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