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題名 | Solvation and Chemical Engineering Thermodynamics=溶合與化工熱力學 |
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作者姓名(中文) | 林祥泰; 謝介銘; 李旻聰; | 書刊名 | Journal of the Chinese Institute of Chemical Engineers |
卷期 | 38:5/6 2007.09-11[民96.09-11] |
頁次 | 頁467-476 |
分類號 | 460.02 |
關鍵詞 | 溶合; 化工熱力學; Equations of state; Partition function; Phase equilibrium; Solvation process; Solvation free energy; |
語文 | 英文(English) |
中文摘要 | 近年來由於計算化學的理論趨於完備與成熟,透過第一原理量子力學計算溶合自由能,進而求得流體其他熱力學性質,已成為預測相行為以及相平衡的有效方法之一。然而,除了文獻上少數的例子外,此法尚未被廣泛地採用。除了歸咎於溶合理論本身的概念十分抽象,缺乏溶合特性與常見熱力學性質間清楚而明確的關係,也是主因。在此,我們將描述相平衡時常用的熱力學性質與溶合之間的關係,作一清楚且嚴謹的推演與整理。藉由定義系統之「總溶合自由能」,我們可以很容易地將任何現有的熱力學模型轉變為溶合自由能模型,反之亦然。因此,在本論文中所推導的關係式廣泛適用於所有系統;可提供透過溶合自由能的量子力學計算而求得現有熱力學模型內之參數的正確方法,也有助於從溶合理論開發新的熱力學模型。 |
英文摘要 | With the continued advances in computational chemistry, Salvation calculation from first principle methods is becoming a promising route for phase equilibrium modeling. However, except in a few instances, such an approach has not been which may be a consequence of the abstractness of salvation itself and also of the lack of a simple bridge between salvation and other thermodynamic properties. Here, we establish and summarize the relationship between salvation and other properties frequently used in phase equilibrium modeling. An important quantity, called the total salvation free energy, is introduced so that one can easily derive engineering thermodynamic models (such as an equation of state) from salvation models, or vice versa. The equations presented here are of general validity and would be useful for obtaining existing model parameters from salvation calculations and for developing new models stemming from the ideas of molecular salvation. |
本系統之摘要資訊系依該期刊論文摘要之資訊為主。