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題名 | α-相聚偏二氟乙烯晶體結構模擬與熱力學物性預測=Structure Simulation and Thermodynamic Properties Prediction in α-form Crystalline Poly (Vinylidene Fluoride) |
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作者 | 廖文彬; 藍志傑; | 書刊名 | 材料科學 |
卷期 | 31:1 1999.03[民88.03] |
頁次 | 頁43-56 |
分類號 | 440.34 |
關鍵詞 | 聚偏二氟乙烯; 分子力學; 結晶構造; α form PVDF; Molecular mechanics; Crystal packing; |
語文 | 中文(Chinese) |
中文摘要 | 這份報告是利用分子力學方法模擬α相聚偏二氟乙烯的晶體結構並計算其物性。 模擬的結果α相聚偏二氟乙烯的晶體結構是兩條 TGTG'(T ∼ 180, G ∼ 70, G' ∼ -69 ) 螺旋長鏈排列在斜方晶系( orthorhombic )內。這兩條鏈中垂直長鏈方向的偶極矩互成反 平行,而平行長鏈方向的偶極矩則成平行排列。 晶胞大小為 a=4.97 □,c=4.66 □,α = β = γ = 90 °。 另一可能的結構則為兩條 TGTG'(T ∼ 180, G ∼ 73, G' ∼ -73 )螺 旋長鏈排列在斜方晶系( orthorhombic )內。這兩種結構最大的差異在兩條長鏈的排列。 兩條鏈垂直長鏈方向的偶極矩互成反平行,而平行長鏈方向的偶矩亦互成反平行排列。晶胞 大小為 a=5.07 □,b=8.96 □,c=4.67 □,α = β = γ = 90 °。此兩種結構在位能上 可視為一樣。 計算所得的熱力學性質與實驗結果與其他學者所計算的結果相當吻合。 |
英文摘要 | In this paper, the crystal structure and properties of α form Poly (vinylidene fluoride) have been studied by using the molecular mechanics method. In the potential energy calculation the inter- and intra-chain interaction energy are considered simultaneously. It is found that the unit cell of α form Poly (vinylidene fluoride) consists of two helix chains with chain conformations TGTG'(T∼180, G∼70, G'∼-69). The dimensions of unit cell are a=4.97 □, b=9.27□ c=4.66 □, andα=β=γ=90 °. In these two chains, the dipole moments normal to the chain direction are antiparallel while the dipole moments parallel to the chain direction are parallel. Another possible unit cell also consists of two helix chanins with chain conformations TGTG'(T∼180, G∼73, G'∼-73 ). The dimensions of unit cell are a=5.07 □, b=8.96 □,c=4.67 □,α=β=γ=90 °. However, in these two chains, the dipole moments normal and parallel to the chain direction are both antiparallel. The dipole energy of these two unit cell structures is about the same. The difference between the calculated thermodynamic properties and those reported by Choy and Wunderlich were very small. |
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