2007-08-012024-05-15https://scholars.lib.ntu.edu.tw/handle/123456789/662663摘要：我們將運用最尖端的分子電腦模擬技術，探討PTT (聚對苯二甲酸丙二酯) 纖維之微觀結構與纖維特性之關係。根據台灣區人造纖維製造工業同業公會 (TMMFA) 的統計，PTT 纖維的需求量近年來大幅增加。其主因在於美國殼牌化學公司 (Shell Chemicals) 研發出低成本的PTT單體製程，以及PTT 在彈性方面的表現遠勝於市面上常見的PET及尼龍等纖維。一般預估 PTT在衣料用及工業纖維上將有越來越重要的應用，甚至取代現有材質。目前國內外有許多研究單位，已針對PTT 纖維的結構、機械、流變與熱力學等性質，做深入的研究，使得我們對PTT的基本物性有更完整的了解。然而在拉纖的過程中，如何控制微觀尺度的結構，以及這些微觀尺度的結構如何影響成品的性質，仍是急需被了解的課題。 本研究計劃主要包含兩個重點。一、研究PTT纖維內的分子振動模式，會如何隨著不同的纖維形態(結晶態、非結晶態、半結晶態)而改變。二、研究是否某些特定的分子振動模式，會在拉纖的過程中受到激化，進而促進結晶的形成。透過分子電腦模擬，我們將可以在這些問題上得到高度精確的解答。不僅是分子的振動頻率可以透過分析原子的運動軌跡而得，分子的振動模式更是可以影像的方式直接呈現，讓微觀結構與分子振動的關係更顯而易見。我們相信，這項研究對PTT纖維內微觀結構的形成與其影響，將有重要的貢獻。 <br> Abstract: In this project, we propose to use molecular dynamics simulations to study the morphology-property relations of Poly(trimethylene terephthalate) (PTT) fiber at the atomistic level. Since the discovery of a low-cost processing of PTT, its need in the market has drastically increased because its resilience properties outperform many other widely used fibers including as PET and nylon. There have been lots of efforts devoted to the measurement of structure properties of PTT. However, the structure development, especially at the microscopic level, during the fiber processing of PTT is not yet well understood. Molecular simulations will provide very useful insights to such problem with atomistic resolutions. Our particular interests in this project are to investigate (1) how different are the molecular vibrations for PTT fibers having different morphologies, including the perfect crystalline, semi-crystalline, and amorphous state, and (2) whether certain molecular vibrations may assist in the crystal formation under drawing and/or spinning of PTT. Molecular dynamics simulation is a unique tool for studying these issues. Not only the vibrational modes are determined, but the three dimensional motion of each atom for each mode can be visualized and analyzed as well. This makes the morphology-property relation of PTT fibers extremely transparent, and, therefore, should represent an important step towards a complete understanding of the microstructure developments in PTT fiber processing.聚對苯二甲酸丙二酯電腦分子模擬纖維形態分子振動微觀結構Poly(trimethylene terephthalate)molecular dynamics simulationsmorphology-property relationsmolecular vibrations