English  |  正體中文  |  简体中文  |  Items with full text/Total items : 70585/70585 (100%)
Visitors : 23099541      Online Users : 534
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version

    Please use this identifier to cite or link to this item: http://ir.lib.ncu.edu.tw/handle/987654321/80305

    Title: 預測固體溶質於超臨界二氧化碳中的溶解度
    Authors: 蔡宗哲;Cai, Zong-Zhe
    Contributors: 化學工程與材料工程學系
    Keywords: 預測純固體溶解度;預測含有機共溶劑之固體溶解度;利用官能基貢獻法計算臨界性質;超臨界二氧化碳;PR+COSMOSAC EOS;PSRK EOS
    Date: 2019-07-24
    Issue Date: 2019-09-03 12:29:43 (UTC+8)
    Publisher: 國立中央大學
    Abstract: 在本研究中,利用兩種預測型的熱力學模型來計算固體溶質於超臨界二氧化碳中的溶解度,分別為官能基貢獻法的PSRK狀態方程式,及透過量子化學進行運算的PR+COSMOSAC狀態方程式。因於PSRK狀態方程式的計算中,需使用純物質的臨界性質,於是另外找了四種官能基貢獻法分別為JR、CG、MG和NRR,以及PR+COSMOSAC狀態方程式來計算其所需的臨界性質。而PR+COSMOSAC只需要分子結構,並利用該結構進行量子化學與COSMO溶合計算的結果,不需要其他的輸入檔,即可計算流體的相平衡。最後利用固體溶質的熔點及熔化熱計算固相的逸壓,並透過熱力學相平衡的計算,即可得到固體溶質於超臨界二氧化碳中的溶解度。
    ;In this study, two predictive thermodynamic models were applied to predict the solubility of pure solid solute in supercritical carbon dioxide. One is the PSRK EOS (Predictive Soave-Redich-Kwong equation of state) and the other is the PR+COSMOSAC EOS. The PSRK EOS is based on the group contribution concept. The required critical properties and acentric factor of pure solid solute for PSRK EOS are also determined from group contribution methods (four different models are evaluated: JR, CG, MG and NNR) and PR+COSMOSAC EOS, due to the absence of experimental data in literature. The PR+COSMOSAC EOS utilizes quantum mechanical calculation results of molecules to predict phase equilibrium of fluids and does not required critical properties and acentric factor as input. However, it should be noted that the melting temperature and heat of fusion of solid solutes are necessary to estimate the solid phase fugacity in the solubility calculation for both EOS.
    The solubility of 101 solid solutes in supercritical carbon dioxide is investigated in this study. Because of the missing parameter issue and lack of functional group definitions in group contribution methods, the PSKR EOS can predict solubility for only 59 solid solutes. The overall average logarithmic deviation (ALD-x) in solubility for these 59 solid solutes are 1.96, 1.41, 1.35, 1.47, 1.47 and 1.00 from PSRK-JR, PSRK-CG, PSRK-MG, PSRK-NNR, PSRK-PRCS and PR+COSMOSAC, respectively. The PR+COSMOSAC EOS, in general, provides more accurate results than group contribution methods. Since the PR+COSMOSAC EOS does not have the missing parameter issue, it can be applied to predict all solid solutes considered in this study and provide a similar accuracy (ALD-x = 0.92). In addition, the accuracy of six aforementioned approaches in predicting solubility of 23 solid solutes in supercritical carbon dioxide with 20 organic cosolvents (a total of 61 ternary systems) was also investigated. The PR+COSMOSAC EOS still provides the most accurate results (ALD-x = 0.71) in the ternary systems compared to those from PRSK EOS (ALD-x = 1.87, 1.32, 1.39, and 1.82 from PSRK-JR, PSRK-CG, PSRK-MG, and PSRK-NNR, respectively, for 18 solid solutes and a total of 53 ternary systems). This study shows that the PR+COSMOSAC EOS could provide useful information for design of industry process when no experimental data are available.
    Appears in Collections:[化學工程與材料工程研究所] 博碩士論文

    Files in This Item:

    File Description SizeFormat

    All items in NCUIR are protected by copyright, with all rights reserved.

    社群 sharing

    ::: Copyright National Central University. | 國立中央大學圖書館版權所有 | 收藏本站 | 設為首頁 | 最佳瀏覽畫面: 1024*768 | 建站日期:8-24-2009 :::
    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - Feedback  - 隱私權政策聲明