Molecular Design of Solvents for Extractive Distillation

被引:0
作者
Song, Jing [1 ]
Qi, Tao [1 ]
Qu, Jingkui [1 ]
Zhang, Xuegang [2 ]
Shen, Weifeng [3 ]
机构
[1] Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
[2] Tianjin Univtech Co Ltd, Tianjin 300072, Peoples R China
[3] Univ Toulouse, INP, UPS, LGC, F-31029 Toulouse, France
来源
FUNDAMENTAL OF CHEMICAL ENGINEERING, PTS 1-3 | 2011年 / 233-235卷
关键词
molecular design; solvents; extractive distillation; UNIFAC; optimization algorithm; PURE-COMPONENT PROPERTIES; STOCHASTIC OPTIMIZATION; CHEMICALS; SELECTION; TOXICITY; SEARCH; UNIFAC; BLENDS; MODEL;
D O I
10.4028/www.scientific.net/AMR.233-235.2938
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
This paper presents an optimization technology for the molecular design of environmentally friendly solvents for extractive distillation. The approach based on the concept of group contribution methods (GCM). To decrease the complexity and random of design problem, a set of functional groups are pre-selected based on the modified UNIFAC method. Combination of groups can produce different molecule, once the molecule is generated, the properties are evaluated to determine if it satisfy the criteria. The criteria include separation performance and environmental performance. Simulated annealing algorithm is used to search feasible molecular structures. The molecule transition strategies and parameters of algorithm are described detailedly. Finally, the method is demonstrated with two examples, and the design results show that the proposed technology is a valid technology to design the desirable solvents.
引用
收藏
页码:2938 / +
页数:2
相关论文
共 31 条
  • [1] Optimal design of solvent blends for environmental impact minimization
    Buxton, A
    Livingston, AG
    Pistikopoulos, EN
    [J]. AICHE JOURNAL, 1999, 45 (04) : 817 - 843
  • [2] Novel mathematical programming model for computer aided molecular design
    Churi, N
    Achenie, LEK
    [J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1996, 35 (10) : 3788 - 3794
  • [3] Molecular design of solvents: An efficient search algorithm for branched molecules
    Cismondi, M
    Brignole, EA
    [J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2004, 43 (03) : 784 - 790
  • [4] NEW GROUP-CONTRIBUTION METHOD FOR ESTIMATING PROPERTIES OF PURE COMPOUNDS
    CONSTANTINOU, L
    GANI, R
    [J]. AICHE JOURNAL, 1994, 40 (10) : 1697 - 1710
  • [5] Constantinou L., 1994, AICHE S SER, V303, P105
  • [6] A GROUP CONTRIBUTION APPROACH TO COMPUTER-AIDED MOLECULAR DESIGN
    GANI, R
    NIELSEN, B
    FREDENSLUND, A
    [J]. AICHE JOURNAL, 1991, 37 (09) : 1318 - 1332
  • [7] MOLECULAR DESIGN OF SOLVENTS FOR LIQUID EXTRACTION BASED ON UNIFAC
    GANI, R
    BRIGNOLE, EA
    [J]. FLUID PHASE EQUILIBRIA, 1983, 13 (OCT) : 331 - 340
  • [8] GAO C, 1992, ENVIRON TOXICOL CHEM, V11, P631, DOI 10.1897/1552-8618(1992)11[631:AOTGCM]2.0.CO
  • [9] 2
  • [10] GROUP CONTRIBUTION METHODS FOR THE ESTIMATION OF ACTIVITY-COEFFICIENTS
    GMEHLING, J
    [J]. FLUID PHASE EQUILIBRIA, 1986, 30 : 119 - 134