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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 林祥泰 | |
| dc.contributor.author | Chan-Chia Hsu | en |
| dc.contributor.author | 許展嘉 | zh_TW |
| dc.date.accessioned | 2021-06-15T01:25:29Z | - |
| dc.date.available | 2009-07-29 | |
| dc.date.copyright | 2009-07-29 | |
| dc.date.issued | 2009 | |
| dc.date.submitted | 2009-07-23 | |
| dc.identifier.citation | 1. Sandler, S.I., ed. Chemical and engineering thermodynamics. 3 ed. 1999, John Wiley & Sons, Inc.: New York.
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Michelsen, M.L., A MODIFIED HURON-VIDAL MIXING RULE FOR CUBIC EQUATIONS OF STATE. Fluid Phase Equilibria, 1990. 60(1-2): p. 213-219. 9. Huron, M.J. and J. Vidal, NEW MIXING RULES IN SIMPLE EQUATIONS OF STATE FOR REPRESENTING VAPOR-LIQUID-EQUILIBRIA OF STRONGLY NON-IDEAL MIXTURES. Fluid Phase Equilibria, 1979. 3(4): p. 255-271. 10. Wong, D.S.H., H. Orbey, and S.I. Sandler, EQUATION OF STATE MIXING RULE FOR NONIDEAL MIXTURES USING AVAILABLE ACTIVITY-COEFFICIENT MODEL PARAMETERS AND THAT ALLOWS EXTRAPOLATION OVER LARGE RANGES OF TEMPERATURE AND PRESSURE. Industrial & Engineering Chemistry Research, 1992. 31(8): p. 2033-2039. 11. Negahban, S., et al., 3-LIQUID-PHASE EQUILIBRIA OF TERNARY AND QUATERNARY MIXTURES, WATER N-DECANE 2-BUTYLOXYETHANOL AND WATER N-OCTANE 1-PROPANOL SODIUM-CHLORIDE EXPERIMENTAL MEASUREMENTS AND THEIR CORRELATION WITH THE UNIQUAC MODEL. Fluid Phase Equilibria, 1986. 32(1): p. 49-61. 12. Gmehling, J.g., Vapor-liquid equilibrium data collection. Dechema, Frankfurt/Main, 1977 and onward. 13. Flemr, V., NOTE ON EXCESS GIBBS ENERGY EQUATIONS BASED ON LOCAL COMPOSITION CONCEPT. Collection of Czechoslovak Chemical Communications, 1976. 41(11): p. 3347-3349. 14. Lee, K.H., M. Lombardo, and S.I. Sandler, THE GENERALIZED VANDERWAALS PARTITION-FUNCTION .2. APPLICATION TO THE SQUARE-WELL FLUID. Fluid Phase Equilibria, 1985. 21(3): p. 177-196. 15. Sandler, S.I., The Generalized Vanderwaals Partition-Function .1. Basic Theory. Fluid Phase Equilibria, 1985. 19(3): p. 233-257. 16. Lee, K.H., S.I. Sandler, and N.C. Patel, THE GENERALIZED VANDERWAALS PARTITION-FUNCTION .3. LOCAL COMPOSITION MODELS FOR A MIXTURE OF EQUAL SIZE SQUARE-WELL MOLECULES. Fluid Phase Equilibria, 1986. 25(1): p. 31-49. 17. Lee, K.H. and S.I. Sandler, THE GENERALIZED VANDERWAALS PARTITION-FUNCTION .4. LOCAL COMPOSITION MODELS FOR MIXTURES OF UNEQUAL-SIZE MOLECULES. Fluid Phase Equilibria, 1987. 34(2-3): p. 113-147. 18. Lee, K.H., L.R. Dodd, and S.I. Sandler, THE GENERALIZED VANDERWAALS PARTITION-FUNCTION .5. MIXTURE OF SQUARE-WELL FLUIDS OF DIFFERENT SIZES AND ENERGIES. Fluid Phase Equilibria, 1989. 50(1-2): p. 53-77. 19. Vera, J.H. and J.M. Prausnitz, Generalized van der Waals Theory for Dense Fluids. The Chemical Engineering Journal, 1972. 3: p. 1-13. 20. Sandler, S.I., The Generalized van der Waals Partition-Function .1. Basic Theory. Fluid Phase Equilibria, 1985. 19(3): p. 233-257. 21. Abbott, M.M. and J.M. Prausnitz, Generalized van der Waals Theory - A Classical Perspective. Fluid Phase Equilibria, 1987. 37: p. 29-62. 22. Lee, L.L., T.H. Chung, and K.E. Starling, A Molecular Theory For The Thermodynamic Behavior Of Polar Mixtures .1. The Statistical-Mechanical Local-Composition Model. Fluid Phase Equilibria, 1983. 12(1-2): p. 105-124. 23. Mollerup, J., A Note On Excess Gibbs Energy Models, Equations Of State And The Local Composition Concept. Fluid Phase Equilibria, 1981. 7(2): p. 121-138. 24. Largo, J. and J.R. Solana, Generalized van der Waals theory for the thermodynamic properties of square-well fluids. Physical Review E, 2003. 67(6). 25. Anderson, T.F. and J.M. Prausnitz, Computational Methods For High-Pressure Phase-Equilibria And Other Fluid-Phase Properties Using A Partition-Function .1. Pure Fluids. Industrial & Engineering Chemistry Process Design And Development, 1980. 19(1): p. 1-8. 26. Penfold, R., J. Satherley, and S. Nordholm, Generalized Van-Der-Waals Theory Of Fluids - Vapor-Liquid-Equilibria In Simple Binary-Mixtures. Fluid Phase Equilibria, 1995. 109(2): p. 183-204. 27. R. Penfold, J.S., S. Nordholm, ed. The Solubility of Nonelectrolytes. 3 ed. 1950, Reinhold Pub. Co.: New York. 28. Staverman, A.J., ed. Rec. Trav. Chim. 1950: Pays-bas. 29. Guggenheim, E.A., ed. Mixtures. 1952, Clarendon Press: Oxford. 30. Wu, D.W., Y.P. Cui, and M.D. Donohue, Local composition models for lattice mixtures. Industrial & Engineering Chemistry Research, 1998. 37(8): p. 2936-2946. 31. Lin, S.-T., Towards the Development of Theoretically Correct Liquid Activity Coefficient Models. 2009, Department of Chemical Engineering, National Taiwan University: Taipei, Taiwan 10617, Taiwan. 32. J.M., Y., Statistical Mechanics of Phase Transitions. 1992: Clarendon Press. 33. Stell, G., CRITICAL BEHAVIOR OF POLAR FLUIDS. Physical Review Letters, 1974. 32(6): p. 286-288. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/42839 | - |
| dc.description.abstract | 化工程序中相平衡研究是相當重要的一環，對於各種化工單元操作程序設計都有舉足輕重的影響。一般說來，相平衡的計算著重在逸壓(fugacity)的計算，呈現相平衡的系統在每個相的逸壓都應該相等。常用的熱力學模型用以計算出逸壓的值，如氣體方程式(equation of state)或過量吉布式能液體模型(Gex model)。
現在常用的熱力學模型各有優缺點，如氣體方程式在各種條件下皆能有不錯的準確度，但是當進入混合系統的時候，常常因為不準確的混合律(mixing rule)加入而使的準確度大幅下降；同時常用的液體模型針對設計的系統有不錯的準確度，但卻沒有一種液體模型能夠在各種條件下都適用，如Walas研究指出NRTL model針對液相有機水溶液的準確度才比較好，而Wilson model則比較針對醇類、酚類等。這些缺點導致以上的各種模型在相平衡「預測」上，較不具有優勢，而趨向於需要實驗數據的幫助。 我們的研究從統計熱力學理論出發，透過對配位數(Coordination number)的研究來了解現有熱力學模型的差異，進而推導出理論上較正確的模型已達到「預測」熱力學平衡的目的。在本研究中，我們推導出了常用的氣體方程式和液體模型的配位數模型並且歸納出這些模型應該具有的特性。一個正確的熱力學模型，其配位數應滿足(1) 在無限壓力下總配位數為一常數(2)分子對守恆，從一對分子對中任何一種分子透過配位數計算所得的分子對總數應該總是相等。一般液體模型通常不能滿足第二個條件。我們進而根據這些特性發展出一套推導理論上較「正確」的熱力學模型的方法。 | zh_TW |
| dc.description.abstract | In this work we study the local composition models in existing thermodynamic models and then propose a general way for developing liquid activity coefficient models or equation of state. We found that to develop an activity coefficient model, there are at least two physical concepts needed to be satisfied: (1) the total number of molecules near one certain molecule has to be a constant at any temperature or mixture composition, and (2) the number of molecular pairs should be conserved, that is, the total number of molecule A -B pairs calculated from the local composition of A around B should be the same as that from B around A.
We have derived local compositions of most commonly used liquid activity coefficient models, which is only satisfied the concept (1) but concept (2). Therefore, we propose a new local composition model to make sure the concept (2) satisfied and then we solve the temperature and composition dependency from the concept (1), resulting in a new class of excess Gibbs free energy models. Models developed based on this approach are theoretically correct and can be validated using simulation results. Furthermore, the lattice gas theory is applied in this model to develop a new kind of equation of state by adding an imaginary material which represents void sites to the system. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-15T01:25:29Z (GMT). No. of bitstreams: 1 ntu-98-R96524038-1.pdf: 831393 bytes, checksum: c5a9e389f6c97f0f579b7032f2a77548 (MD5) Previous issue date: 2009 | en |
| dc.description.tableofcontents | 口試委員會審定書………………………………………………………i
致謝………………………………………………………………………1 中文摘要 …………………………………………………………………2 Abstract …………………………………………………………………3 Index of Tables……………………………………………………………………4 Index of Figures ………………………………………………………5 1. Introduction ………………………………………………………8 2. Theory ………………………………………………………………11 2.1 phase equilibrium modeling ……………………11 2.2 Statistical Mechanical Thermodynamic Background……………………………………………………………12 2.3 Coordination Number Model in EOS……………………………………………………………………15 2.4 Coordination Number Model in Liquid Models…………………………………………………………………17 2.5 Conceptions of Coordination Number Models…………………………………………………………………22 2.6 New Activity Coefficient Model…………………………………………………………………26 2.6.1 fij=fi*fj……………………………28 2.7 New EOS……………………………………………31 3. Computation Details and Results……………………………34 3.1 The Test of New Liquid Model in Section 2.61……………………………………………………………………34 3.2 The Test of New EOS in Section 2.7……………45 4. Conclusions ……………… …………………………………50 Appendix A. Derivation of CN Model of Liquid Models…………………………………51 Appendix B. Solution of fi in section 2.6.1 for a binary mixture…………………………53 Appendix C. Proof of equality used in equation (46)……………………………………55 References …………………………………………………………………………56 | |
| dc.language.iso | en | |
| dc.title | 以配位數模型建構新的流體狀態方程式 | zh_TW |
| dc.title | Development of New Equation of State by Coordination Number Models | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 97-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 諶玉真,陳延平,郭錦龍 | |
| dc.subject.keyword | 相平衡,逸壓,氣體方程式,過量吉布式能液體模型,混合律,統計熱力學,配位數, | zh_TW |
| dc.subject.keyword | local composition model,liquid activity coefficient model,equation of state,lattice gas theory, | en |
| dc.relation.page | 57 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2009-07-23 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 化學工程學研究所 | zh_TW |
| 顯示於系所單位： | 化學工程學系 | |
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