分离过程质量分离剂的计算机辅助分子设计
|
摘要
特殊精馏与液液萃取是分离液态难分混合物的重要方法,而质量分离剂的选择是实施分离的关键问题。本文就质量分离剂的选择展开研究,以Mod. UNIFAC基团贡献法和改进的遗传模拟退火混合算法(MGASA)为基础,提出了一种新的计算机辅助分子设计方法,解决了CAMD中的若干难点问题,具有重要的理论和应用价值。
化工分离过程质量分离剂的计算机辅助分子设计方法(CAMD),一般是以基团贡献法为基础,先预选一定的基团,然后按照某种规则将基团组合成分子,并依据指定目标性质进行筛选。目前CAMD中存在两个难点,一是数学优化方法,即如何解决基团组合爆炸问题;二是分子合成方法,即如何避免基团组合过程中大量结构不完整、性质不稳定分子的生成问题。本文就上述两个方面提出了新的解决方法和比较完整的解决方案。
对于数学优化方法,现行的CAMD方法中已采取了一些优化算法来避免组合爆炸问题,如遗传算法(GA)、模拟退火算法(SA)及禁忌搜索算法(TS),但上述方法均有缺陷,运行参数的选择直接影响到算法的运行结果。本文采用了遗传算法与模拟退火算法混合的MGASA算法,弥补了单种算法的缺点,并结合分子设计的特点,对GA中的交叉、变异算子及SA中的新状态产生函数进行了改进,提出了基于知识的交叉因子,增加了不合法分子的修复算子,及防止最优解丢失的记忆算子。改进后的MGASA算法具有GA算法的优化时间性能和SA算法最终趋于全局最优的优点,克服了GA算法“过早收敛”问题和SA算法优化时间性能较差的缺点,是一种并行而且具有自动保优功能的算法;MGASA算法利用GA和SA各自不同的邻域搜索结构相结合,使得算法在解空间中的搜索能力所增强,优化效率得到提高;MGASA算法的多点搜索削弱了SA算法对初值的依赖性,同时利用GA算法不影响平稳分布的特性,提高了算法的鲁棒性。
编码策略是算法实施的最基础问题,也是最重要的问题,编码策略中最大的难点在于直链烃、环烷烃与芳香烃的同时编码,虽然经过长时间的研究,目前国内外还没有形成很好的解决方案,本文提出了基于分子组成的基团数目的十进制编码策略,具有以下优点:分子表达简单,编码、解码操作简单易行;实现了直链烃、环烷烃及芳香烃的同时编码,同时搜索,保证了搜索空间的完整性;取消了其它设计方法中组成分子的基团数不能大于8的限制,削弱了基团总数的限制,拓展了搜索空间;消除了解空间的冗余,节省了计算时间。
关于分子合成方法,基团组合成分子应满足完整性要求和稳定性要求。本文完善了分子完整性定理,并以此为依据,对不符合分子完整性要求的分子进行合法性修复;本文通过采取新的基团分类方法,可以比较容易地判断分子的稳定性和完整性;采取将分子稳定性作为适应度评价函数之一的策略,避免了分子完整性和稳定性同时修复带来的难度,减少了计算时间的消耗。
本文将基于MGASA的CAMD方法应用于萃取精馏、共沸精馏及液液萃取过程,完善了溶剂选择的要求及相应适应度函数的计算,采用Matlab编程形成了一套通用的计算软件。采用实际物系对本文提出的方法和形成的软件进行了检验,计算过程的追踪表明算法过程为随机优化过程,总体趋于优化;将筛选结果与文献对比,表明本文筛选出来的溶剂适应度在本文的评判标准下普遍高于文献中溶剂,为工程应用提供了更好的选择,由此表明本文提出的质量分离剂的计算机辅助分子设计方法具有很好的准确性和实用性。
Special distillation and liquid-liquid extraction are important ways to deal with liquid mixtures which are difficult to be separated. Selection of solvents is the key issue. This paper is focus on the selection of solvents. A novel general method of Computer aided molecular design based on improved MGASA hybrid algorithm, combined with Mod. UNIFAC Group Contribution method is put forward, and used to select solvents for extraction distillation, azeotropic distillation and liquid-liquid extraction.
CAMD of chemical separation solvents is generally based on group contribution method. Some groups with certain structure are selected firstly, and then combined with one another to form a molecule according to certain rules. The one of the two difficult issues is mathematic optimization method, designed to deal with the problem of‘combination explosion’. The other is the method of molecular compounding, which has to be thought to avoid production of rubbish molecules.
On the issue of mathematic optimization, though some optimization algorithm, such as Genetic algorithm, Taboo algorithm and simulated annealing algorithm are adopted in current CAMD, some disadvantages exist and the results relies on the running parameters firmly. Improved MGASA hybrid algorithm is put forward in this paper, which combined with the advantages of GA and SA, avoiding their disadvantages. Some operations in GA and SA are improved according to the need of molecular design.Firstly, operations including crossover, mutation and new state producing which are based knowledge is founded. Secondly, recover operation is added to MGASA to reduce the amount of illegal molecule which produced in general MGASA operations. Thirdly memory operation is added to avoid the optimization result lost and reduce the degree reling on convergence.
This paper puts forward a novel code strategy, which coding the number of groups compounding a legal molecule in binary system.Here called group number binary cluster for short. This coding strategy has several advantages.Molecule can be coded simply. Including and decoding operations can be carried out easily. Paraffin, cycloparaffin and aromatic groups are coded together and searched synchronously in this coding strategy.This strategy guarantee the complete search for solves because of getting rid of the limits on the number of each kind of groups and the category of groups. Constracting with former strategies, this strategy extend the searching field.While it saves computing cost with omitting the redundancy.
On the issue of molecule compounding, legal molecule should satisfy the demand of molecular integrality and chemical stability. About molecular integrality, Yangzhensheng has put forward a theorem. This paper amends the theorem and recovers the illegal molecule according to the amended theory. Chemical stability is put in fitness function.This reduces the complexity of recovering illegal molecule according to molecular integrality and chemical stability synchronously. Computing cost is saved at the same time.
MGASA method is applied for separation solvents of extraction distillation, azeotropic distillation and liquid liquid extraction. Rules for adaptable solvents and fitness functions are amended. Matlab programs for searching solvents for the above three kinds of processes are compiled. And the results of application on practical systems show excellent searching ability. Some useful solvents are founded besides those mentioned in literature. In a word, the CAMD method put forward in this paper has high level of rightness and can be used in practical chemical processes.
化工分离过程质量分离剂的计算机辅助分子设计方法(CAMD),一般是以基团贡献法为基础,先预选一定的基团,然后按照某种规则将基团组合成分子,并依据指定目标性质进行筛选。目前CAMD中存在两个难点,一是数学优化方法,即如何解决基团组合爆炸问题;二是分子合成方法,即如何避免基团组合过程中大量结构不完整、性质不稳定分子的生成问题。本文就上述两个方面提出了新的解决方法和比较完整的解决方案。
对于数学优化方法,现行的CAMD方法中已采取了一些优化算法来避免组合爆炸问题,如遗传算法(GA)、模拟退火算法(SA)及禁忌搜索算法(TS),但上述方法均有缺陷,运行参数的选择直接影响到算法的运行结果。本文采用了遗传算法与模拟退火算法混合的MGASA算法,弥补了单种算法的缺点,并结合分子设计的特点,对GA中的交叉、变异算子及SA中的新状态产生函数进行了改进,提出了基于知识的交叉因子,增加了不合法分子的修复算子,及防止最优解丢失的记忆算子。改进后的MGASA算法具有GA算法的优化时间性能和SA算法最终趋于全局最优的优点,克服了GA算法“过早收敛”问题和SA算法优化时间性能较差的缺点,是一种并行而且具有自动保优功能的算法;MGASA算法利用GA和SA各自不同的邻域搜索结构相结合,使得算法在解空间中的搜索能力所增强,优化效率得到提高;MGASA算法的多点搜索削弱了SA算法对初值的依赖性,同时利用GA算法不影响平稳分布的特性,提高了算法的鲁棒性。
编码策略是算法实施的最基础问题,也是最重要的问题,编码策略中最大的难点在于直链烃、环烷烃与芳香烃的同时编码,虽然经过长时间的研究,目前国内外还没有形成很好的解决方案,本文提出了基于分子组成的基团数目的十进制编码策略,具有以下优点:分子表达简单,编码、解码操作简单易行;实现了直链烃、环烷烃及芳香烃的同时编码,同时搜索,保证了搜索空间的完整性;取消了其它设计方法中组成分子的基团数不能大于8的限制,削弱了基团总数的限制,拓展了搜索空间;消除了解空间的冗余,节省了计算时间。
关于分子合成方法,基团组合成分子应满足完整性要求和稳定性要求。本文完善了分子完整性定理,并以此为依据,对不符合分子完整性要求的分子进行合法性修复;本文通过采取新的基团分类方法,可以比较容易地判断分子的稳定性和完整性;采取将分子稳定性作为适应度评价函数之一的策略,避免了分子完整性和稳定性同时修复带来的难度,减少了计算时间的消耗。
本文将基于MGASA的CAMD方法应用于萃取精馏、共沸精馏及液液萃取过程,完善了溶剂选择的要求及相应适应度函数的计算,采用Matlab编程形成了一套通用的计算软件。采用实际物系对本文提出的方法和形成的软件进行了检验,计算过程的追踪表明算法过程为随机优化过程,总体趋于优化;将筛选结果与文献对比,表明本文筛选出来的溶剂适应度在本文的评判标准下普遍高于文献中溶剂,为工程应用提供了更好的选择,由此表明本文提出的质量分离剂的计算机辅助分子设计方法具有很好的准确性和实用性。
Special distillation and liquid-liquid extraction are important ways to deal with liquid mixtures which are difficult to be separated. Selection of solvents is the key issue. This paper is focus on the selection of solvents. A novel general method of Computer aided molecular design based on improved MGASA hybrid algorithm, combined with Mod. UNIFAC Group Contribution method is put forward, and used to select solvents for extraction distillation, azeotropic distillation and liquid-liquid extraction.
CAMD of chemical separation solvents is generally based on group contribution method. Some groups with certain structure are selected firstly, and then combined with one another to form a molecule according to certain rules. The one of the two difficult issues is mathematic optimization method, designed to deal with the problem of‘combination explosion’. The other is the method of molecular compounding, which has to be thought to avoid production of rubbish molecules.
On the issue of mathematic optimization, though some optimization algorithm, such as Genetic algorithm, Taboo algorithm and simulated annealing algorithm are adopted in current CAMD, some disadvantages exist and the results relies on the running parameters firmly. Improved MGASA hybrid algorithm is put forward in this paper, which combined with the advantages of GA and SA, avoiding their disadvantages. Some operations in GA and SA are improved according to the need of molecular design.Firstly, operations including crossover, mutation and new state producing which are based knowledge is founded. Secondly, recover operation is added to MGASA to reduce the amount of illegal molecule which produced in general MGASA operations. Thirdly memory operation is added to avoid the optimization result lost and reduce the degree reling on convergence.
This paper puts forward a novel code strategy, which coding the number of groups compounding a legal molecule in binary system.Here called group number binary cluster for short. This coding strategy has several advantages.Molecule can be coded simply. Including and decoding operations can be carried out easily. Paraffin, cycloparaffin and aromatic groups are coded together and searched synchronously in this coding strategy.This strategy guarantee the complete search for solves because of getting rid of the limits on the number of each kind of groups and the category of groups. Constracting with former strategies, this strategy extend the searching field.While it saves computing cost with omitting the redundancy.
On the issue of molecule compounding, legal molecule should satisfy the demand of molecular integrality and chemical stability. About molecular integrality, Yangzhensheng has put forward a theorem. This paper amends the theorem and recovers the illegal molecule according to the amended theory. Chemical stability is put in fitness function.This reduces the complexity of recovering illegal molecule according to molecular integrality and chemical stability synchronously. Computing cost is saved at the same time.
MGASA method is applied for separation solvents of extraction distillation, azeotropic distillation and liquid liquid extraction. Rules for adaptable solvents and fitness functions are amended. Matlab programs for searching solvents for the above three kinds of processes are compiled. And the results of application on practical systems show excellent searching ability. Some useful solvents are founded besides those mentioned in literature. In a word, the CAMD method put forward in this paper has high level of rightness and can be used in practical chemical processes.
引文
[1] Lide,David R. ,CRC handbook of chemistry and physics : a ready-reference book of chemical and physical data, London : Elsevier Science Pub. Co. , 2005, 1-2
[2] Jakob Antje, Grensemann Hans, Lohmann Jurgen, et al. Further development of modified UNIFAC (Dortmund): Revision and extension 5. Ind. Eng. Chem. Res. , 2006,23(45) :7924-7933
[3]宋华等.化工分离工程,哈尔滨:哈尔滨工业大学出版社,2003,149-150
[4]刘家琪等.分离工程,北京:化学工业出版社,2002,207-208
[5] Berg. L. Separation of Benzene and toluene from close boiling nonaromatics by extractive distillation. AIChE Journal,1983,29(6):961-972.
[6] Fu-Ming Lee, Pahl R. Solvent screening study and conceptual extractive distillation process to produce anhydrous Ethanol from fermentation broth. Ind. End. Chem. Process Des. Dev. ,1985,24:168-172.
[7] Fu-Ming Lee. Use of organic sulfones as the extractive distillation Solvent for aromatics recovery. Ind. End. Chem. Process Des. Dev. ,1986, 25: 949-957.
[8]顾正桂,赵维彭,郑英峨等.用色谱筛选苯和噻吩萃取精馏分离的溶剂,化学工业与工程,1990,7(3):13-16.
[9]郑英峨,赵连玉,赵维彭. C9-DMP多元体系萃取蒸馏汽液平衡模型的研究,石油学报(石油化工). 1991,7(4):71-77.
[10]胡爱平,段占庭.气提法用于分离剂的研究,天然气化工,1993,18(1):52-54.
[11]杨振生,萃取精馏溶剂的计算机辅助分子设计研究:〔硕士学位论文〕.天津大学,1995.
[12]徐明忠.无限稀释活度系数的实验测定方法,许昌师专学报, 1997, 16(1): 31-34.
[13] Piertti GJ,Deal(CH),Derr EL.Activity Coefficients and Molecular Structure. Ind. Eng. Chem. ,1959,51(1):95-99.
[14] Lo. TC,Baird MI,Harson. Handbook of Solvent Extraction,New York: Wiley, 1983
[15] Piertti GJ,Deal(CH),Derr EL. Activity Coefficients and Molecular Structure. Ind. Eng. Chem. ,1959,51(1):95-99.
[16] Tochigim K,Tiegs D,Gmehling J,et al. Determination of New ASOG Parameters, J. Chem. Eng. Japan,1990,23(4):453-459.
[17] Fredenslund A,Gmehling J,Rasmussen P. Vaper-Liquid Equilibria Using UNIFA -C, Amsterdam:Elsevier,1977.
[18] Weidlich U,Gmehling J,A Modified UNIFAC Model. 1. Prediction of VLE, hE,andγ∞. Ind. Eng. Chem. Res. ,1987,26(7):1372-1381.
[19] Hansen HK,Rasmussen P,Fredenslund A,et al. Vapor-Liquid Equilibria by UNIFAC Group Contribution. 5. Revision and Extension. Ind. Eng. Chem. Res. , 1991,30(10):2352-2355.
[20] Gmehling J,M?llmann C. Synthesis of Distillation Processes Using Thermody- namic Models and the Dortmund Data Bank. Ind. Eng. Chem. Res. , 1998,37(8):3112-3123.
[21] Voutsas E,Tassios DP. Prediction of Infinite-Dulution Activity Coefficients in Binary Mixtures with UNIFAC. A Critical Evaluation. Ind. Eng. Chem. Res. , 1996,35(4):1438-1445.
[22] Lohmann J,Joh R,Nienhaus B,et al. Revision and Extension of the Group Contribution Method Modified UNIFAC. Chem. Eng. Technol, 1998, 21(3): 245-248
[23] Kleiber M,Axmann,JK. Evolutionary Algorithms for the Optimization of Modified UNIFAC Parameters. Comput. Chem. Eng. ,1998,23(1):63-82.
[24] Geyer H,Ulbig P,Schulz S. Use of Evolutionary Algorithms for the Calculation of Group Contribution Parameters in Order to Predict Thermodynamic Properties. Comput. Chem Eng. ,1999,23:955-973.
[25] Gmehling Jurgen,Wittig Roland,Lohmann Jurgen,et al. A modified UNIFAC (Dortmund) model. 4. Revision and extension. Ind. Eng. Chem. Res. , 2002, 41(6): 1678-1688
[26] Petersen R. ,Fredenslund A. ,Rasmussen P. ,Artificial neural networks as a predicitive tool for Vapor-Liquid equilibrium, Comput. Chem. Eng. , 1994,18: S63~S67.
[27]孙伟,萃取精馏溶剂选择方法的研究〔硕士学位论文〕.天津大学,2002.
[28]韩立群,人工神经网络教程,北京:北京邮电大学出版社2006,22-36,58-68
[29] Espinosa G,Yaffe D,Arenas A,Cohen Y. ,et al. A Fuzzy ARTMAT-Based Quantitative Structure-Property Relationship (QSPR) for Predicting Physical Properties of Organic Compounds. Ind. Eng. Chem. Res. ,2001,40:2757-2766.
[30] Bünz AP,Braun B,Janowsky R. Application of Quantitative Structure- Performance Relationship and Neural Network Models for the Prediction of Physical Properties from Molecular Structure. Ind. Eng. Chem. Res. , 1998, 37(8): 3043-3051.
[31] Bünz AP,Braun B,Janowsky R. Quantitive Structure-Property Relationships and Neural Networks:Corrlation and Prediction of Physical Properties of Pure Components and Mixtures from Molecular Structure. Fluid Phase Equilibria,1999,158-160:367-374.
[32] Espinosa G,Yaffe D,Cohen Y,et al. Neural Network Based Quantitative Structural Property Relations(QSPR)for Predicting Boiling Points of Aliphatic Hydrocarbons. J. Chem. Inf Comput. Sci. ,2000,40(3):859-879.
[33] Sharma R,Singhal O,Ghosh R,et al. Potential Applications of Artificail Neural Networks to Thermodynamics:Vapor-Liquid Equilibrium Predictions. Comput. Chem. Eng. ,1999, 23(3):385-390.
[34] Alvarez E,Riverol C,Correa J M,et al. Design of a Combined Mixing Rule for the Prediction of Vapor-Liquid Equilibria Using Neural Networks. Ind. Eng. Chem. Res. ,1999,38(4):1706-1711.
[35] Iliuta MC,Iliuta I,Larachi F. Vapor-Liquid Equilibrium Data Analysis for Mixed Solvent-Electrolyte Systems Using Neural Network Models. Chem. Eng. Sci. , 2000,55 (15): 2813-2825.
[36] Englhamt HL,Jurs PC. Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. ,1997,37(2):478.
[37]飞思科技产品研发中心编著,神经网络理论及Matlab7实现,北京:电子工业出版社,2006,100-104
[38]李鸿吉,模糊数学基础及实用算法,第一版,北京:科学出版社,2005,1-150
[39]李士勇,工程模糊数学及应用[M],哈尔滨:哈尔滨工业大学出版社,2004, 15-20
[40]郭章红,萃取精馏萃取剂分子设计的研究,〔硕士学位论文〕,河北工业大学,2002
[41] Gani R,Brignole E. Molecular design of Solvents for liquid extraction based on UNIFAC. Fluid Phase Equil,1983, 13(1):331-336.
[42] Marcoulaki EC,Kokossis AC. On the Development of Novel Chemicals Using a Systematic Synthesis Approach. Part I. Optimisation Framework. Chem. Eng.Sci. ,2000,55(14): 2529-2546.
[43] Marcoulaki E, Kokossis A. On the development of novel chemicals using a systematic synthesis approach. Part II. Solvent designs. Chemical Engineering Science, 2000,55:2547-2561.
[44] Dyk B, Nieuwoudt I. Design of Solvents for Extractive Distillation. Ind. Eng. Chem. Res. , 2000, 39:1423-1429.
[45] Gani R, Nielsen B, Fridenslund A. A Group Contribution Approach to computer-Aided Molecular Design. AIChE J,1991,37(9):1318-1332.
[46]雷志刚,王洪有,段占庭,等. ACN萃取精馏分离C4的分子设计.计算机与应用学.,2000, 17(4):331-334
[47] Odele O. ,Macchieto S. Computer Aided Molecular Design :A Novel Method for Optional Solvent Selection. Fluid Phase Equil,1993,82:47-54.
[48]胡军,张立国,戴迎春.新型降凝剂的分子设计、合成及作用机理.石油学报(石油加工), 1996,12:73.
[49] Foucher E, Doherty M, Malone M. Automatic Screening of Entrainers for Homogeneous Azeotropic Distillation. Ind. Eng. Chem. Res,1991,30:760-772.
[50] Derringer G, Markham R. A computer-based methodology for matching polymer structures with required propertiesJoumal ofApplied Polymer Science, 1985,30:4609-4617.
[51] Gani, R. , Computer aided methods and tools for chemical product design, Chemical Engineering Research and Design, 2004,82:1505– 1515.
[52] Brignole EA,Bottint S,Gani R. A Strategy for the Design and Selection of Solvents for Separation Processes. Fluid Phase Equilibria,1986(1),29:125-132.
[53] Rafiqul Gani, Bjarne Nielsen, Aage Fredenslund, A Group Contribution Approach to Computer Aided Molecular Design, AIChE J, 1991, 37(9): 1318~1332
[54] Pretel EJ,Lopez PA,Bottini SB,et al. Computer-Aided molecular design of Solvents for separation processes. AIChE Journal,1994,40(8):1349-1360.
[55] M. Crismondi, E. A. Brignole, Molecular Design for Solvents: An Efficient Search Algorithm for Branched Molecules, Ind. Eng. Chem. Res, 2004, 43(3): 784~790
[56]倪力军,张立国,倪进方,等.链烷烃分子结构设计(I)分子构成基团的确定.计算机与应用化学,1998,15(5):298.
[57]倪力军,张立国,倪进方,等一链烷烃分子结构设计(II)基于基团组合的分子构造.计算机与应用化学,1998,15(6):345-351.
[58]张立国,倪力军,胡军等,以热力学过程性质为目标的分子设计初探(I)理论框架与待定物质热力学物性参数的估值,计算机与应用化学,1997,14(1):17-22.
[59]倪力军,张立国,胡军等,以热力学过程为目标的分子设计初探(III)基于基团集合的分子构造,计算机与应用化学,1997,14(3):167-173.
[60]王连生等.分子连接性与分子结构活性,北京:中国环境科学出版社,1992, 177-178
[61] Kier L B,Hall L H. Molecular Connectivity in Structure-Activity Analysis[M]. Letchworth、England:Wiley,Research Studies PressLtd. ,1986.
[62] Hall L. H. , Kier, L. B. Issues in representation of molecular structure:The development of molecular connectivity, Journal of Molecular Graphics and Modelling, 2001,20(1): 4-18
[63]杨锋等,分子连接性指数的新定义,化学学报,2O03, 61(4):481-486
[64]梅思奎,一个新的分子连接性指数及其应用西南民族大学学报:自然科学, 2005, 31(6):903-905
[65]田国华金君素李群生等,分子连接性指数法的改进及其应用,北京化工大学学报,2006,33(5):6-9
[66] Lin B, Chavali S, Camarda K, et al. Computer-aided molecular design using Tabu search, Computers Chem. Eng. ,2005, 29: 337-347
[67] Rafiqul Gani, Automatic Creation of Missing Groups through Connectivity Indexfor Pure-Component Property Prediction,Ind. Eng. Chem. Res. 2005, 44, 7262-7269
[68]王凌智能优化算法及其应用北京:清华大学出版社,2001,12-13, 119-120, 131-142
[69]邢文训谢金星编著现代优化计算方法北京:清华大学出版社,1999, 14-15, 51-53, 77-105,114-119
[70] Gani, R. , Computer aided methods and tools for chemical product design, Chemical Engineering Research and Design, 82 (2004) 1505– 1515.
[71]宋海华,孙伟,王秀丽等萃取精馏溶剂选择的研究进展,化学工业与工程, 2002, 19(1):83-88
[72]宋海华,宋静,萃取溶剂选择的计算机辅助分子设计中的数学方法,化学进展,2006,18(9):1188-1193
[73] Brignole E, Botini S,Gani R. A Strategy for Design and Selction of Solvents for Separation Processes. Fluid Phase quil. ,1986,29(1):125-132.
[74] M. Crismondi, E. A. Brignole, Molecular Design for Solvents: An Efficient Search Algorithm for Branched Molecules, Ind. Eng. Chem. Res, 2004, 43(3): 784-790
[75] Gani R, Fredenslund A. Computer aided molecular and mixture design with specified property constraints. Fluid Phase Equil. ,1993, 82:39-46.
[76] Peter M. Harper, Rafiqul Gani, Peter Kolar, etc. Computer-aided molecular design with combined molecular modeling and group contribution, Fluid Phase Equilibria, 1999, 158-160(1): 337~347
[77] Peter M. Harper; Rafiqul Gani, A Multi-step and Multi-level approach for Computer Aided Molecular Design, Computers & Chemical Engineering, 2000, 24(4): 677~683
[78] Churi N,Achenie L. Novel Mathematical Programming Model for Computer Aided Molecular Design. lnd. Eng. Chem. Res. ,1996,35:3788-3794.
[79] Sinha M,Achenie L,Ostrovshy G. Environmentally benign Solvent design by global optimization. Comput. Chem. Eng. ,1999,23:1381-1394.
[80]胡军,倪力军,张立国等,以热力学过程性质为目标的分子设计初探(II):目标分子构成基团的筛选与确定.计算机与应用化学,1997,14(2):87-90.
[81] Odele, S. Macchietto, Design of Optimal Solvents for Liquid-Liquid Extraction and Gas Absorption Processes, Trans IchemE, 1990, 68(9): 429~433
[82] Odele, S. Macchietto, Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection, Fluid Phase Equilibria, 1993, 82(1): 47~54
[83] Amit. P. Duvedi, Luke. E. K. Achenie, Design Enviromentally Safe Refrigerants Using Mathematical Programming, Chemical Engineerng Science, 1996, 51(15): 3727~3739.
[84] Nachiket Churi, Luke E. K. Achenie, Novel Mathematical Programming Model for Computer Aided Molecular Design, Ind. Eng. Chem. Res. 1996, 35(10): 3788~3794
[85] Yiping Wang, Luke E. K. Achenie, Computer Aided Solvent Design for Extractive Fermentation, Fluid Phase Equilibria, 2002, 201(1): 1~18
[86] Karunanithi, Arunprakash T. A new decomposition-based computer-aided molecular/mixture design methodology for the design of optimal Solvents and Solvent mixtures. Industrial and Engineering Chemistry Research, 2005, 44(13):4785-4797
[87] Guennadi M. Ostrovsky, Luke E. K. Achenie, Manish Sinha, On the Solution ofMixed-integer Nonlinear Programming Models for Computer Aided Molecular Design, Computers & Chemistry, 2002, 26(6), 645~660
[88] Venkatasubramanian V,Chan K,Caruthers JM. Computer-Aided Molecular Design Using Genetic Algorithms. Comput Chem Eng,1994,18(9):833-840.
[89] Venkatasubramanian V. Evolutionary design of molecules with desired properties using the genetic algorithm. Journal of Chemical Information and Computer Sciences, 1995, 35(2):188-95
[90]王小平,曹立明,遗传算法理论、应用与软件实现,西安:西安交通大学出版社,2002,1-16,18-38
[91]夏云庆,黄光球,王战权编著,遗传算法和遗传规划:一种搜索寻优技术北京:冶金工业出版社,1997,21-50
[92]雷英杰等编著,Matlab遗传算法工具箱及应用,西安:西安电子科技大学出版社2005,14-22,45-61
[93]汪定伟等,智能优化方法,北京:高等教育出版社,2007, 1-7,21-23, 37-54, 81-82, 138-142
[94] Sundaram, Anantha Parametric sensitivity and search-space characterization studies of genetic algorithms for computer-aided polymer design. Journal of Chemical Information and Computer Sciences, 1998, 38(6) :1177-1191
[95] Brown, Nathan; McKay, Ben; Gilardoni, Francois; A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules,Journal of Chemical Information and Computer Sciences, 2004,44(3): 1079-1087
[96] Lehmann A, Maranas C D. Molecular design using quantum chemical calculations for property estimation Industrial and Engineering Chemistry Research, 2004, 43(13):3419-3432
[97] Bender, Gretchen M. De novo design of a single-chain diphenylporphyrin metalloprotein Journal of the American Chemical Society, 2007, 29(35):10732-10740
[98]吴卫生,特殊精馏的溶剂选择与相平衡研究:[博士学位论文],浙江大学, 1998
[99]杨小光,分离过程溶剂分子设计: [博士学位论文],天津大学,2005
[100]吴莉莉等,基于改进的遗传算法设计萃取精馏萃取剂,化学工程,2006,34(8):5-8
[101] Wulili Extractants design based on an improved genetic algorithm,Industrial and Engineering Chemistry Research, 2007, 46(4):1254-1258
[102]李霞,萃取精馏溶剂的分子设计:[硕士学位论文],天津大学,2005
[103] Ourique, J. E. Silva Telles, A. Computer-aided molecular design with simulated annealing and molecular graphs. Computers & Chemical Engineering, 1998, 22:s615-18
[104] Marcoulaki EC,Kokossis AC. On the Development of Novel Chemicals Using a Systematic Synthesis Approach. Part I. Optimisation Framework. Chem. Eng. Sci. ,2000,55(14): 2529-2546.
[105] Marcoulaki E, Kokossis A. On the development of novel chemicals using a systematic synthesis approach. Part II. Solvent designs. Chemical Engineering Science, 2000,55:2547-2561.
[106] Marcoulaki, E. C. Kokossis, A. C. ; Batzias, F. A. Novel chemicals for clean and efficient processes using stochastic optimization . Computers and Chemical Engineering, 2000, 24(2): 705-710
[107] Kim J, Diwekar M. Efficient combinatorial optimization under uncertainty. 1. Algorithmic development . Ind. Eng. Chem. Res. ,2002, 41:1276-1284
[108] Kim J, Diwekar M. Efficient combinatorial optimization under uncertainty. 2. Application to stochastic Solvent selection. Ind. Eng. Chem. Res. ,2002, 41:1285-1296
[109] Xu, Weiyu Diwekar, Urmila M. Environmentally friendly heterogeneous azeotropic distillation system design: Integration of EBS selection and IPS recycling. AIChE Annual Meeting, Conference Proceedings,2005, 5418-5436
[110]陆林花,王波,一种改进的遗传聚类算法,计算机工程与应用,2007,43(21):170-172
[111]朱延广,宋莉莉,赵雯,约束优化问题的改进遗传算法设计,计算机仿真,2007,24(6):156-163
[112]姚文俊,遗传算法及其研究进展,计算机与数字工程,2004,32(4):41-43
[113] El-Mihoub, T. A. Hopgood, A. A. ; Nolle, L. ; Hybrid genetic algorithms: a review. Engineering Letters, 2006,13(2):124-37
[114] Orsoni, A. Adaptive genetic hybrids for order review and release into production. 2006 3rd International IEEE Conference on Intelligent Systems, 2006, 2: 771-776
[115] Kammarti, R. ; Hammadi, S. ; Borne, P. ;Improved tabu search in an hybrid evolutionary approach for the pickup and delivery problem with time windows. IEEE Conference on Intelligent Transportation Systems, Proceedings, 2005,682-687
[116]牛向阳,基于遗传算法和BP算法的混合算法,河南科技大学学报:自然科学版. 2007,28(1):46-48
[117]张明,周永权,遗传规划和进化策略混合算法及应用,计算机工程与应用, 2007, 43(I) :79-82
[118]路景,周春艳,基于遗传算法的混合优化策略研究,计算机技术与发展. 2007, 17(3):144-149
[119]王文义,任刚,多种群退火贪婪混合遗传算法,计算机工程与应用,2005, 23: 60-62
[120]任刚,崔霞,李鑫,退火贪婪混合遗传算法,河南科学,2005,23(3):433-435
[121]孙艳丰,基于遗传算法和禁忌搜索算法的混合策略及其应用,北京工业大学学报,2006,32(3):258-262
[122]吴曙莉,李陶深,遗传算法与禁忌搜索算法的混合策略在VRPTM问题上的应用,计算机工程与应用,2004,18:54-57
[123]黄明,闰淑娟,梁旭,遗传算法和禁忌搜索算法在车问调度中的研究进展,工业控制计算机,2004,17(2):4-5
[124]周创明,华继学,李成海,具有禁忌算子的遗传算法目标优化分配,空军工程大学学报(自然科学版),2005. 6(2):87-91
[125] Cao Tongcheng ,Li Tonghua. A combination of numeric genetic algorithm and tabu search can be applied to molecular docking. Computational Biology and Chemistry, 2004, 28(4):303-12
[126]郭浩波,王颖龙,刘付显,基于混合优化策略的目标分配优化研究,电光与控制, 2006. 13(3):29-32
[127]于海平,一种改进的遗传模拟退火算法在TSP中的实现,福建电脑,2007. 6:93-94
[128]邓垄,邹慧君,郭为忠,一种新的混合遗传算法及其在机构优化中的应用,上海交通大学学报,2006,40(2):243-247
[129]林金清等,分离过程第3组分分子设计的一种新策略,化工学报,2000,51(4):452-456
[130]赵新合,吴卫生,基于UNIFAC基团贡献法的计算机辅助分子设计,广东化工,2005,6:36-39
[131]杨振生,李春利,吴锦元,结合图论和基团贡献法进行分子设计,计算机与应用化学2001,18(2):553-557
[132]李春利,郭章红,杨振生,基于遗传算法的分子设计初探,化学工业与工程,2002, 19(1):114-118
[133]田方,召娟,张禹基于惩罚和修复混合策略的约束处理方法,计算机工程与设计,2006,27(12):2154-2156
[134]刘琼荪,周声华,基于自适应惩罚函数法的混合遗传算法,重庆大学学报(自然科学版) ,2006,29(6):78-81
[135]杨平,郑金华,遗传选择算子的比较与研究,计算机工程与应用, 2007,43(15):59-65
[136]胡妙娟,胡春,钱锋,遗传算法中选择策略的分析,计算机与数字工程,2006,34(3):1-4
[137]沈崇圣,遗传算法中常用选择算子在Matlab中的实现,上海应用技术学院学报,2003,3(3):199-202
[138] TIAN Dong-ping,A Study of Crossover Operators in Genetic Algorithms ,内蒙古师范大学学报(自然科学汉文版) ,2007,36(3):308-314
[139]庄丽娟,遗传算法的交叉算子研究,内蒙古民族大学学报(自然科学版) , 2006, 21(6):637-639
[140] Srinivas M, Patnaik L M. Adaptive probabilities of crossover and mutations in Gas. IEEE Trans SystMan and Cybernetics, 1994, 24(4): 656-667.
[141]陈曦,林涛,唐贤瑛.遗传算法的参数设计与性能研究,计算机工程与设计, 2004, 25(8):1309-1311.
[142]董新法,方利国,陈砺,物性估算原理及计算机计算,北京:化学工业出版社, 2006, 140-236,246-258
[143]衣守志,李平,马沛生,用基团贡献法预测纯物质蒸汽压,吉林化工学院学报1994,11(3):25-28
[144] Detlef Tiegs, Jürgen Gmehling, Peter Rasmussen, etc. Vapor Liquid Equilibria by UNIFAC Group Contrbution. 4. Revision and Extension, Ind. Eng. Chem. Res. , 1987, 26(1), 159~161
[145]刘颖隆,罗顺贻,聚乙烯醇维纶数据手册,四川:中国化纤工业协会,1998: 116-133.
[146] Fuchigami Y J. Hydrolysis of Methyl acetate in distillation column packed with reactive packing of Ion exchange resin. Chem Eng Jpn. 1990,23(3):354-358.
[147]侯俊峰,王秀芬,萃取精馏分离甲醇和丙酮共沸物,黑龙江科技信息,2007, 4:109-114
[148]殷立峰,周应斌,卓超,C9芳烃萃取精馏所用溶剂的计算机筛选法,计算机与应用化学,2006,23(8):789-794
[149]赵淑芳,刘宗章,张敏华,节能型乙醇脱水技术研究进展,酿酒科技,2006, 1:110-113
[150]杨海敬,新型共沸精馏分水技术分离乙醇-水体系的研究,[硕士学位论文]广西大学,2006
[151]王惠媛,许松林,异丙醇一水分离技术进展,上海化工,2005,30(6):20-24
[152]刘金海,共沸精馏法对苯酚一水混合物的分离,甘肃化工,2005,4:23-24
[153]毛梅芳,顾正桂,从水溶液中分离糠醛的现状,化工时刊,2002,16(12):39-42
[154]朱慎林,朴香兰,萃取-蒸馏法处理与回收糠醛废水中醋酸的研究,水处理技术,2002,28(4):200-202
[155]张云峰,陈丽敏,李兴奇,从糠醛废水中回收醋酸工艺研究,东北师大学报(自然科学版) 2001,33(4):66-71
[156]洪新艺,余美琼,吴燕翔,测定苯酚废水在几种不同萃取剂中的分配系数,化学工程与装备,2006,3:1-3
[157]林屹,秦炜,黄少凯,溶剂萃取法处理苯酚稀溶液及其废水的研究[J],高校化学工程学报,2003,17(3):261-265
[2] Jakob Antje, Grensemann Hans, Lohmann Jurgen, et al. Further development of modified UNIFAC (Dortmund): Revision and extension 5. Ind. Eng. Chem. Res. , 2006,23(45) :7924-7933
[3]宋华等.化工分离工程,哈尔滨:哈尔滨工业大学出版社,2003,149-150
[4]刘家琪等.分离工程,北京:化学工业出版社,2002,207-208
[5] Berg. L. Separation of Benzene and toluene from close boiling nonaromatics by extractive distillation. AIChE Journal,1983,29(6):961-972.
[6] Fu-Ming Lee, Pahl R. Solvent screening study and conceptual extractive distillation process to produce anhydrous Ethanol from fermentation broth. Ind. End. Chem. Process Des. Dev. ,1985,24:168-172.
[7] Fu-Ming Lee. Use of organic sulfones as the extractive distillation Solvent for aromatics recovery. Ind. End. Chem. Process Des. Dev. ,1986, 25: 949-957.
[8]顾正桂,赵维彭,郑英峨等.用色谱筛选苯和噻吩萃取精馏分离的溶剂,化学工业与工程,1990,7(3):13-16.
[9]郑英峨,赵连玉,赵维彭. C9-DMP多元体系萃取蒸馏汽液平衡模型的研究,石油学报(石油化工). 1991,7(4):71-77.
[10]胡爱平,段占庭.气提法用于分离剂的研究,天然气化工,1993,18(1):52-54.
[11]杨振生,萃取精馏溶剂的计算机辅助分子设计研究:〔硕士学位论文〕.天津大学,1995.
[12]徐明忠.无限稀释活度系数的实验测定方法,许昌师专学报, 1997, 16(1): 31-34.
[13] Piertti GJ,Deal(CH),Derr EL.Activity Coefficients and Molecular Structure. Ind. Eng. Chem. ,1959,51(1):95-99.
[14] Lo. TC,Baird MI,Harson. Handbook of Solvent Extraction,New York: Wiley, 1983
[15] Piertti GJ,Deal(CH),Derr EL. Activity Coefficients and Molecular Structure. Ind. Eng. Chem. ,1959,51(1):95-99.
[16] Tochigim K,Tiegs D,Gmehling J,et al. Determination of New ASOG Parameters, J. Chem. Eng. Japan,1990,23(4):453-459.
[17] Fredenslund A,Gmehling J,Rasmussen P. Vaper-Liquid Equilibria Using UNIFA -C, Amsterdam:Elsevier,1977.
[18] Weidlich U,Gmehling J,A Modified UNIFAC Model. 1. Prediction of VLE, hE,andγ∞. Ind. Eng. Chem. Res. ,1987,26(7):1372-1381.
[19] Hansen HK,Rasmussen P,Fredenslund A,et al. Vapor-Liquid Equilibria by UNIFAC Group Contribution. 5. Revision and Extension. Ind. Eng. Chem. Res. , 1991,30(10):2352-2355.
[20] Gmehling J,M?llmann C. Synthesis of Distillation Processes Using Thermody- namic Models and the Dortmund Data Bank. Ind. Eng. Chem. Res. , 1998,37(8):3112-3123.
[21] Voutsas E,Tassios DP. Prediction of Infinite-Dulution Activity Coefficients in Binary Mixtures with UNIFAC. A Critical Evaluation. Ind. Eng. Chem. Res. , 1996,35(4):1438-1445.
[22] Lohmann J,Joh R,Nienhaus B,et al. Revision and Extension of the Group Contribution Method Modified UNIFAC. Chem. Eng. Technol, 1998, 21(3): 245-248
[23] Kleiber M,Axmann,JK. Evolutionary Algorithms for the Optimization of Modified UNIFAC Parameters. Comput. Chem. Eng. ,1998,23(1):63-82.
[24] Geyer H,Ulbig P,Schulz S. Use of Evolutionary Algorithms for the Calculation of Group Contribution Parameters in Order to Predict Thermodynamic Properties. Comput. Chem Eng. ,1999,23:955-973.
[25] Gmehling Jurgen,Wittig Roland,Lohmann Jurgen,et al. A modified UNIFAC (Dortmund) model. 4. Revision and extension. Ind. Eng. Chem. Res. , 2002, 41(6): 1678-1688
[26] Petersen R. ,Fredenslund A. ,Rasmussen P. ,Artificial neural networks as a predicitive tool for Vapor-Liquid equilibrium, Comput. Chem. Eng. , 1994,18: S63~S67.
[27]孙伟,萃取精馏溶剂选择方法的研究〔硕士学位论文〕.天津大学,2002.
[28]韩立群,人工神经网络教程,北京:北京邮电大学出版社2006,22-36,58-68
[29] Espinosa G,Yaffe D,Arenas A,Cohen Y. ,et al. A Fuzzy ARTMAT-Based Quantitative Structure-Property Relationship (QSPR) for Predicting Physical Properties of Organic Compounds. Ind. Eng. Chem. Res. ,2001,40:2757-2766.
[30] Bünz AP,Braun B,Janowsky R. Application of Quantitative Structure- Performance Relationship and Neural Network Models for the Prediction of Physical Properties from Molecular Structure. Ind. Eng. Chem. Res. , 1998, 37(8): 3043-3051.
[31] Bünz AP,Braun B,Janowsky R. Quantitive Structure-Property Relationships and Neural Networks:Corrlation and Prediction of Physical Properties of Pure Components and Mixtures from Molecular Structure. Fluid Phase Equilibria,1999,158-160:367-374.
[32] Espinosa G,Yaffe D,Cohen Y,et al. Neural Network Based Quantitative Structural Property Relations(QSPR)for Predicting Boiling Points of Aliphatic Hydrocarbons. J. Chem. Inf Comput. Sci. ,2000,40(3):859-879.
[33] Sharma R,Singhal O,Ghosh R,et al. Potential Applications of Artificail Neural Networks to Thermodynamics:Vapor-Liquid Equilibrium Predictions. Comput. Chem. Eng. ,1999, 23(3):385-390.
[34] Alvarez E,Riverol C,Correa J M,et al. Design of a Combined Mixing Rule for the Prediction of Vapor-Liquid Equilibria Using Neural Networks. Ind. Eng. Chem. Res. ,1999,38(4):1706-1711.
[35] Iliuta MC,Iliuta I,Larachi F. Vapor-Liquid Equilibrium Data Analysis for Mixed Solvent-Electrolyte Systems Using Neural Network Models. Chem. Eng. Sci. , 2000,55 (15): 2813-2825.
[36] Englhamt HL,Jurs PC. Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. ,1997,37(2):478.
[37]飞思科技产品研发中心编著,神经网络理论及Matlab7实现,北京:电子工业出版社,2006,100-104
[38]李鸿吉,模糊数学基础及实用算法,第一版,北京:科学出版社,2005,1-150
[39]李士勇,工程模糊数学及应用[M],哈尔滨:哈尔滨工业大学出版社,2004, 15-20
[40]郭章红,萃取精馏萃取剂分子设计的研究,〔硕士学位论文〕,河北工业大学,2002
[41] Gani R,Brignole E. Molecular design of Solvents for liquid extraction based on UNIFAC. Fluid Phase Equil,1983, 13(1):331-336.
[42] Marcoulaki EC,Kokossis AC. On the Development of Novel Chemicals Using a Systematic Synthesis Approach. Part I. Optimisation Framework. Chem. Eng.Sci. ,2000,55(14): 2529-2546.
[43] Marcoulaki E, Kokossis A. On the development of novel chemicals using a systematic synthesis approach. Part II. Solvent designs. Chemical Engineering Science, 2000,55:2547-2561.
[44] Dyk B, Nieuwoudt I. Design of Solvents for Extractive Distillation. Ind. Eng. Chem. Res. , 2000, 39:1423-1429.
[45] Gani R, Nielsen B, Fridenslund A. A Group Contribution Approach to computer-Aided Molecular Design. AIChE J,1991,37(9):1318-1332.
[46]雷志刚,王洪有,段占庭,等. ACN萃取精馏分离C4的分子设计.计算机与应用学.,2000, 17(4):331-334
[47] Odele O. ,Macchieto S. Computer Aided Molecular Design :A Novel Method for Optional Solvent Selection. Fluid Phase Equil,1993,82:47-54.
[48]胡军,张立国,戴迎春.新型降凝剂的分子设计、合成及作用机理.石油学报(石油加工), 1996,12:73.
[49] Foucher E, Doherty M, Malone M. Automatic Screening of Entrainers for Homogeneous Azeotropic Distillation. Ind. Eng. Chem. Res,1991,30:760-772.
[50] Derringer G, Markham R. A computer-based methodology for matching polymer structures with required propertiesJoumal ofApplied Polymer Science, 1985,30:4609-4617.
[51] Gani, R. , Computer aided methods and tools for chemical product design, Chemical Engineering Research and Design, 2004,82:1505– 1515.
[52] Brignole EA,Bottint S,Gani R. A Strategy for the Design and Selection of Solvents for Separation Processes. Fluid Phase Equilibria,1986(1),29:125-132.
[53] Rafiqul Gani, Bjarne Nielsen, Aage Fredenslund, A Group Contribution Approach to Computer Aided Molecular Design, AIChE J, 1991, 37(9): 1318~1332
[54] Pretel EJ,Lopez PA,Bottini SB,et al. Computer-Aided molecular design of Solvents for separation processes. AIChE Journal,1994,40(8):1349-1360.
[55] M. Crismondi, E. A. Brignole, Molecular Design for Solvents: An Efficient Search Algorithm for Branched Molecules, Ind. Eng. Chem. Res, 2004, 43(3): 784~790
[56]倪力军,张立国,倪进方,等.链烷烃分子结构设计(I)分子构成基团的确定.计算机与应用化学,1998,15(5):298.
[57]倪力军,张立国,倪进方,等一链烷烃分子结构设计(II)基于基团组合的分子构造.计算机与应用化学,1998,15(6):345-351.
[58]张立国,倪力军,胡军等,以热力学过程性质为目标的分子设计初探(I)理论框架与待定物质热力学物性参数的估值,计算机与应用化学,1997,14(1):17-22.
[59]倪力军,张立国,胡军等,以热力学过程为目标的分子设计初探(III)基于基团集合的分子构造,计算机与应用化学,1997,14(3):167-173.
[60]王连生等.分子连接性与分子结构活性,北京:中国环境科学出版社,1992, 177-178
[61] Kier L B,Hall L H. Molecular Connectivity in Structure-Activity Analysis[M]. Letchworth、England:Wiley,Research Studies PressLtd. ,1986.
[62] Hall L. H. , Kier, L. B. Issues in representation of molecular structure:The development of molecular connectivity, Journal of Molecular Graphics and Modelling, 2001,20(1): 4-18
[63]杨锋等,分子连接性指数的新定义,化学学报,2O03, 61(4):481-486
[64]梅思奎,一个新的分子连接性指数及其应用西南民族大学学报:自然科学, 2005, 31(6):903-905
[65]田国华金君素李群生等,分子连接性指数法的改进及其应用,北京化工大学学报,2006,33(5):6-9
[66] Lin B, Chavali S, Camarda K, et al. Computer-aided molecular design using Tabu search, Computers Chem. Eng. ,2005, 29: 337-347
[67] Rafiqul Gani, Automatic Creation of Missing Groups through Connectivity Indexfor Pure-Component Property Prediction,Ind. Eng. Chem. Res. 2005, 44, 7262-7269
[68]王凌智能优化算法及其应用北京:清华大学出版社,2001,12-13, 119-120, 131-142
[69]邢文训谢金星编著现代优化计算方法北京:清华大学出版社,1999, 14-15, 51-53, 77-105,114-119
[70] Gani, R. , Computer aided methods and tools for chemical product design, Chemical Engineering Research and Design, 82 (2004) 1505– 1515.
[71]宋海华,孙伟,王秀丽等萃取精馏溶剂选择的研究进展,化学工业与工程, 2002, 19(1):83-88
[72]宋海华,宋静,萃取溶剂选择的计算机辅助分子设计中的数学方法,化学进展,2006,18(9):1188-1193
[73] Brignole E, Botini S,Gani R. A Strategy for Design and Selction of Solvents for Separation Processes. Fluid Phase quil. ,1986,29(1):125-132.
[74] M. Crismondi, E. A. Brignole, Molecular Design for Solvents: An Efficient Search Algorithm for Branched Molecules, Ind. Eng. Chem. Res, 2004, 43(3): 784-790
[75] Gani R, Fredenslund A. Computer aided molecular and mixture design with specified property constraints. Fluid Phase Equil. ,1993, 82:39-46.
[76] Peter M. Harper, Rafiqul Gani, Peter Kolar, etc. Computer-aided molecular design with combined molecular modeling and group contribution, Fluid Phase Equilibria, 1999, 158-160(1): 337~347
[77] Peter M. Harper; Rafiqul Gani, A Multi-step and Multi-level approach for Computer Aided Molecular Design, Computers & Chemical Engineering, 2000, 24(4): 677~683
[78] Churi N,Achenie L. Novel Mathematical Programming Model for Computer Aided Molecular Design. lnd. Eng. Chem. Res. ,1996,35:3788-3794.
[79] Sinha M,Achenie L,Ostrovshy G. Environmentally benign Solvent design by global optimization. Comput. Chem. Eng. ,1999,23:1381-1394.
[80]胡军,倪力军,张立国等,以热力学过程性质为目标的分子设计初探(II):目标分子构成基团的筛选与确定.计算机与应用化学,1997,14(2):87-90.
[81] Odele, S. Macchietto, Design of Optimal Solvents for Liquid-Liquid Extraction and Gas Absorption Processes, Trans IchemE, 1990, 68(9): 429~433
[82] Odele, S. Macchietto, Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection, Fluid Phase Equilibria, 1993, 82(1): 47~54
[83] Amit. P. Duvedi, Luke. E. K. Achenie, Design Enviromentally Safe Refrigerants Using Mathematical Programming, Chemical Engineerng Science, 1996, 51(15): 3727~3739.
[84] Nachiket Churi, Luke E. K. Achenie, Novel Mathematical Programming Model for Computer Aided Molecular Design, Ind. Eng. Chem. Res. 1996, 35(10): 3788~3794
[85] Yiping Wang, Luke E. K. Achenie, Computer Aided Solvent Design for Extractive Fermentation, Fluid Phase Equilibria, 2002, 201(1): 1~18
[86] Karunanithi, Arunprakash T. A new decomposition-based computer-aided molecular/mixture design methodology for the design of optimal Solvents and Solvent mixtures. Industrial and Engineering Chemistry Research, 2005, 44(13):4785-4797
[87] Guennadi M. Ostrovsky, Luke E. K. Achenie, Manish Sinha, On the Solution ofMixed-integer Nonlinear Programming Models for Computer Aided Molecular Design, Computers & Chemistry, 2002, 26(6), 645~660
[88] Venkatasubramanian V,Chan K,Caruthers JM. Computer-Aided Molecular Design Using Genetic Algorithms. Comput Chem Eng,1994,18(9):833-840.
[89] Venkatasubramanian V. Evolutionary design of molecules with desired properties using the genetic algorithm. Journal of Chemical Information and Computer Sciences, 1995, 35(2):188-95
[90]王小平,曹立明,遗传算法理论、应用与软件实现,西安:西安交通大学出版社,2002,1-16,18-38
[91]夏云庆,黄光球,王战权编著,遗传算法和遗传规划:一种搜索寻优技术北京:冶金工业出版社,1997,21-50
[92]雷英杰等编著,Matlab遗传算法工具箱及应用,西安:西安电子科技大学出版社2005,14-22,45-61
[93]汪定伟等,智能优化方法,北京:高等教育出版社,2007, 1-7,21-23, 37-54, 81-82, 138-142
[94] Sundaram, Anantha Parametric sensitivity and search-space characterization studies of genetic algorithms for computer-aided polymer design. Journal of Chemical Information and Computer Sciences, 1998, 38(6) :1177-1191
[95] Brown, Nathan; McKay, Ben; Gilardoni, Francois; A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules,Journal of Chemical Information and Computer Sciences, 2004,44(3): 1079-1087
[96] Lehmann A, Maranas C D. Molecular design using quantum chemical calculations for property estimation Industrial and Engineering Chemistry Research, 2004, 43(13):3419-3432
[97] Bender, Gretchen M. De novo design of a single-chain diphenylporphyrin metalloprotein Journal of the American Chemical Society, 2007, 29(35):10732-10740
[98]吴卫生,特殊精馏的溶剂选择与相平衡研究:[博士学位论文],浙江大学, 1998
[99]杨小光,分离过程溶剂分子设计: [博士学位论文],天津大学,2005
[100]吴莉莉等,基于改进的遗传算法设计萃取精馏萃取剂,化学工程,2006,34(8):5-8
[101] Wulili Extractants design based on an improved genetic algorithm,Industrial and Engineering Chemistry Research, 2007, 46(4):1254-1258
[102]李霞,萃取精馏溶剂的分子设计:[硕士学位论文],天津大学,2005
[103] Ourique, J. E. Silva Telles, A. Computer-aided molecular design with simulated annealing and molecular graphs. Computers & Chemical Engineering, 1998, 22:s615-18
[104] Marcoulaki EC,Kokossis AC. On the Development of Novel Chemicals Using a Systematic Synthesis Approach. Part I. Optimisation Framework. Chem. Eng. Sci. ,2000,55(14): 2529-2546.
[105] Marcoulaki E, Kokossis A. On the development of novel chemicals using a systematic synthesis approach. Part II. Solvent designs. Chemical Engineering Science, 2000,55:2547-2561.
[106] Marcoulaki, E. C. Kokossis, A. C. ; Batzias, F. A. Novel chemicals for clean and efficient processes using stochastic optimization . Computers and Chemical Engineering, 2000, 24(2): 705-710
[107] Kim J, Diwekar M. Efficient combinatorial optimization under uncertainty. 1. Algorithmic development . Ind. Eng. Chem. Res. ,2002, 41:1276-1284
[108] Kim J, Diwekar M. Efficient combinatorial optimization under uncertainty. 2. Application to stochastic Solvent selection. Ind. Eng. Chem. Res. ,2002, 41:1285-1296
[109] Xu, Weiyu Diwekar, Urmila M. Environmentally friendly heterogeneous azeotropic distillation system design: Integration of EBS selection and IPS recycling. AIChE Annual Meeting, Conference Proceedings,2005, 5418-5436
[110]陆林花,王波,一种改进的遗传聚类算法,计算机工程与应用,2007,43(21):170-172
[111]朱延广,宋莉莉,赵雯,约束优化问题的改进遗传算法设计,计算机仿真,2007,24(6):156-163
[112]姚文俊,遗传算法及其研究进展,计算机与数字工程,2004,32(4):41-43
[113] El-Mihoub, T. A. Hopgood, A. A. ; Nolle, L. ; Hybrid genetic algorithms: a review. Engineering Letters, 2006,13(2):124-37
[114] Orsoni, A. Adaptive genetic hybrids for order review and release into production. 2006 3rd International IEEE Conference on Intelligent Systems, 2006, 2: 771-776
[115] Kammarti, R. ; Hammadi, S. ; Borne, P. ;Improved tabu search in an hybrid evolutionary approach for the pickup and delivery problem with time windows. IEEE Conference on Intelligent Transportation Systems, Proceedings, 2005,682-687
[116]牛向阳,基于遗传算法和BP算法的混合算法,河南科技大学学报:自然科学版. 2007,28(1):46-48
[117]张明,周永权,遗传规划和进化策略混合算法及应用,计算机工程与应用, 2007, 43(I) :79-82
[118]路景,周春艳,基于遗传算法的混合优化策略研究,计算机技术与发展. 2007, 17(3):144-149
[119]王文义,任刚,多种群退火贪婪混合遗传算法,计算机工程与应用,2005, 23: 60-62
[120]任刚,崔霞,李鑫,退火贪婪混合遗传算法,河南科学,2005,23(3):433-435
[121]孙艳丰,基于遗传算法和禁忌搜索算法的混合策略及其应用,北京工业大学学报,2006,32(3):258-262
[122]吴曙莉,李陶深,遗传算法与禁忌搜索算法的混合策略在VRPTM问题上的应用,计算机工程与应用,2004,18:54-57
[123]黄明,闰淑娟,梁旭,遗传算法和禁忌搜索算法在车问调度中的研究进展,工业控制计算机,2004,17(2):4-5
[124]周创明,华继学,李成海,具有禁忌算子的遗传算法目标优化分配,空军工程大学学报(自然科学版),2005. 6(2):87-91
[125] Cao Tongcheng ,Li Tonghua. A combination of numeric genetic algorithm and tabu search can be applied to molecular docking. Computational Biology and Chemistry, 2004, 28(4):303-12
[126]郭浩波,王颖龙,刘付显,基于混合优化策略的目标分配优化研究,电光与控制, 2006. 13(3):29-32
[127]于海平,一种改进的遗传模拟退火算法在TSP中的实现,福建电脑,2007. 6:93-94
[128]邓垄,邹慧君,郭为忠,一种新的混合遗传算法及其在机构优化中的应用,上海交通大学学报,2006,40(2):243-247
[129]林金清等,分离过程第3组分分子设计的一种新策略,化工学报,2000,51(4):452-456
[130]赵新合,吴卫生,基于UNIFAC基团贡献法的计算机辅助分子设计,广东化工,2005,6:36-39
[131]杨振生,李春利,吴锦元,结合图论和基团贡献法进行分子设计,计算机与应用化学2001,18(2):553-557
[132]李春利,郭章红,杨振生,基于遗传算法的分子设计初探,化学工业与工程,2002, 19(1):114-118
[133]田方,召娟,张禹基于惩罚和修复混合策略的约束处理方法,计算机工程与设计,2006,27(12):2154-2156
[134]刘琼荪,周声华,基于自适应惩罚函数法的混合遗传算法,重庆大学学报(自然科学版) ,2006,29(6):78-81
[135]杨平,郑金华,遗传选择算子的比较与研究,计算机工程与应用, 2007,43(15):59-65
[136]胡妙娟,胡春,钱锋,遗传算法中选择策略的分析,计算机与数字工程,2006,34(3):1-4
[137]沈崇圣,遗传算法中常用选择算子在Matlab中的实现,上海应用技术学院学报,2003,3(3):199-202
[138] TIAN Dong-ping,A Study of Crossover Operators in Genetic Algorithms ,内蒙古师范大学学报(自然科学汉文版) ,2007,36(3):308-314
[139]庄丽娟,遗传算法的交叉算子研究,内蒙古民族大学学报(自然科学版) , 2006, 21(6):637-639
[140] Srinivas M, Patnaik L M. Adaptive probabilities of crossover and mutations in Gas. IEEE Trans SystMan and Cybernetics, 1994, 24(4): 656-667.
[141]陈曦,林涛,唐贤瑛.遗传算法的参数设计与性能研究,计算机工程与设计, 2004, 25(8):1309-1311.
[142]董新法,方利国,陈砺,物性估算原理及计算机计算,北京:化学工业出版社, 2006, 140-236,246-258
[143]衣守志,李平,马沛生,用基团贡献法预测纯物质蒸汽压,吉林化工学院学报1994,11(3):25-28
[144] Detlef Tiegs, Jürgen Gmehling, Peter Rasmussen, etc. Vapor Liquid Equilibria by UNIFAC Group Contrbution. 4. Revision and Extension, Ind. Eng. Chem. Res. , 1987, 26(1), 159~161
[145]刘颖隆,罗顺贻,聚乙烯醇维纶数据手册,四川:中国化纤工业协会,1998: 116-133.
[146] Fuchigami Y J. Hydrolysis of Methyl acetate in distillation column packed with reactive packing of Ion exchange resin. Chem Eng Jpn. 1990,23(3):354-358.
[147]侯俊峰,王秀芬,萃取精馏分离甲醇和丙酮共沸物,黑龙江科技信息,2007, 4:109-114
[148]殷立峰,周应斌,卓超,C9芳烃萃取精馏所用溶剂的计算机筛选法,计算机与应用化学,2006,23(8):789-794
[149]赵淑芳,刘宗章,张敏华,节能型乙醇脱水技术研究进展,酿酒科技,2006, 1:110-113
[150]杨海敬,新型共沸精馏分水技术分离乙醇-水体系的研究,[硕士学位论文]广西大学,2006
[151]王惠媛,许松林,异丙醇一水分离技术进展,上海化工,2005,30(6):20-24
[152]刘金海,共沸精馏法对苯酚一水混合物的分离,甘肃化工,2005,4:23-24
[153]毛梅芳,顾正桂,从水溶液中分离糠醛的现状,化工时刊,2002,16(12):39-42
[154]朱慎林,朴香兰,萃取-蒸馏法处理与回收糠醛废水中醋酸的研究,水处理技术,2002,28(4):200-202
[155]张云峰,陈丽敏,李兴奇,从糠醛废水中回收醋酸工艺研究,东北师大学报(自然科学版) 2001,33(4):66-71
[156]洪新艺,余美琼,吴燕翔,测定苯酚废水在几种不同萃取剂中的分配系数,化学工程与装备,2006,3:1-3
[157]林屹,秦炜,黄少凯,溶剂萃取法处理苯酚稀溶液及其废水的研究[J],高校化学工程学报,2003,17(3):261-265
© 2004-2018 中国地质图书馆版权所有 京ICP备05064691号 京公网安备11010802017129号 地址：北京市海淀区学院路29号 邮编：100083 电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700 |