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Volumn 35, Issue 10, 1996, Pages 3403-3414

Optimal computer-aided molecular design: A polymer design case study

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR PROGRAMMING; MECHANICAL PROPERTIES; MOLECULAR STRUCTURE; OPTIMIZATION; ORGANIC POLYMERS; PHYSICAL PROPERTIES; PROBLEM SOLVING; THERMODYNAMIC PROPERTIES;

EID: 0030258068     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie960096z     Document Type: Article
Times cited : (106)

References (46)
  • 1
    • 0026817347 scopus 로고
    • Rational Design and Synthesis of New Polymeric Materials
    • Allcock, H. R. Rational Design and Synthesis of New Polymeric Materials. Science 1992, 255 (5048), 1106.
    • (1992) Science , vol.255 , Issue.5048 , pp. 1106
    • Allcock, H.R.1
  • 3
    • 0024047755 scopus 로고
    • Computer-Aided Plastic Selection
    • Blackletter, D. Computer-Aided Plastic Selection. Mater. Eng. 1988, 34.
    • (1988) Mater. Eng. , vol.34
    • Blackletter, D.1
  • 5
    • 0022794359 scopus 로고
    • Strategy for the Design and Selection of Solvents for Separation Processes
    • Brignole, E. A.; Bottini, S.; Gani, R. Strategy for the Design and Selection of Solvents for Separation Processes. Fluid Phase Equilib. 1986, 29, 125.
    • (1986) Fluid Phase Equilib. , vol.29 , pp. 125
    • Brignole, E.A.1    Bottini, S.2    Gani, R.3
  • 7
    • 0026242575 scopus 로고
    • Novel Family of Traction Fluids Deriving from Molecular Design
    • Dare-Edwards, M. P. Novel Family of Traction Fluids Deriving from Molecular Design. J. Synth. Lubr. 1991, 8 (3), 197.
    • (1991) J. Synth. Lubr. , vol.8 , Issue.3 , pp. 197
    • Dare-Edwards, M.P.1
  • 8
    • 0022200802 scopus 로고
    • A Computer-Based Methodology for Matching Polymer Structures with Required Properties
    • Derringer, G. C.; Markham, R. L. A Computer-Based Methodology for Matching Polymer Structures with Required Properties. J. Appl. Polym. Sci. 1985, 30, 4609.
    • (1985) J. Appl. Polym. Sci. , vol.30 , pp. 4609
    • Derringer, G.C.1    Markham, R.L.2
  • 11
    • 0000402117 scopus 로고
    • Design of Optical Filters
    • Epstein, L. I. Design of Optical Filters. J. Opt. Soc. Am. 1952, 42, 806.
    • (1952) J. Opt. Soc. Am. , vol.42 , pp. 806
    • Epstein, L.I.1
  • 13
    • 84972967776 scopus 로고
    • Prediction of heat and free energies of organic compounds
    • Franklin, J. L. Prediction of heat and free energies of organic compounds. Ind. Eng. Chem. 1949, 41 (51), 1070.
    • (1949) Ind. Eng. Chem. , vol.41 , Issue.51 , pp. 1070
    • Franklin, J.L.1
  • 14
    • 0027542771 scopus 로고
    • Computer-Aided Molecular and Mixture Design with Specified Property Constraints
    • Gani, R.; Fredenslund, A. Computer-Aided Molecular and Mixture Design with Specified Property Constraints. Fluid Phase Equilib. 1993, 82, 39.
    • (1993) Fluid Phase Equilib. , vol.82 , pp. 39
    • Gani, R.1    Fredenslund, A.2
  • 15
    • 0024719208 scopus 로고
    • Prediction of Gas Solubility and Vapor-Liquid Equilibria by Group Contribution
    • Gani, R.; Tzouvaras, N.; Rasmussen, P.; Fredenslund, A. A. Prediction of Gas Solubility and Vapor-Liquid Equilibria by Group Contribution. Fluid Phase Equilib. 1989, 47 (2), 133.
    • (1989) Fluid Phase Equilib. , vol.47 , Issue.2 , pp. 133
    • Gani, R.1    Tzouvaras, N.2    Rasmussen, P.3    Fredenslund, A.A.4
  • 16
    • 0026219330 scopus 로고
    • A Group Contribution Approach to Computer-Aided Molecular Design
    • Gani, R.; Nielsen, B.; Fredenslund, A. A Group Contribution Approach to Computer-Aided Molecular Design. AIChE J. 1991, 37 (9), 1318.
    • (1991) AIChE J. , vol.37 , Issue.9 , pp. 1318
    • Gani, R.1    Nielsen, B.2    Fredenslund, A.3
  • 17
    • 0024939579 scopus 로고
    • Molecular Engineering of Ceramics. Chemical Approaches to the Design of Materials
    • Giannelis, E. P. Molecular Engineering of Ceramics. Chemical Approaches to the Design of Materials. Eng.: Cornell Q. 1989, 23 (2), 15.
    • (1989) Eng.: Cornell Q. , vol.23 , Issue.2 , pp. 15
    • Giannelis, E.P.1
  • 18
    • 0016619730 scopus 로고
    • Improved Linear Integer Programming Formulations of Nonlinear Integer Problems
    • Glover, F. Improved Linear Integer Programming Formulations of Nonlinear Integer Problems. Manage. Sci. 1975, 22 (4), 455.
    • (1975) Manage. Sci. , vol.22 , Issue.4 , pp. 455
    • Glover, F.1
  • 19
    • 0001746237 scopus 로고
    • General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indices. Solution of the Inverse Problem in QSAP/QSPR
    • Gordeeva, E. V.; Molcharova, M. S.; Zefirov, N. S. General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indices. Solution of the Inverse Problem in QSAP/QSPR. Tetrahedron Comput. Methodol. 1990, 3, 389.
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 389
    • Gordeeva, E.V.1    Molcharova, M.S.2    Zefirov, N.S.3
  • 20
    • 0028192320 scopus 로고
    • Evolution of design and material criteria for polymeric structures
    • Halpin, J. C. Evolution of design and material criteria for polymeric structures. Compos. Struct. 1994, 27 (1), 3.
    • (1994) Compos. Struct. , vol.27 , Issue.1 , pp. 3
    • Halpin, J.C.1
  • 21
    • 0004249172 scopus 로고
    • Elsevier Science Publishers B. V.: Amsterdam, The Netherlands
    • Horvath, A. L. Molecular Design; Elsevier Science Publishers B. V.: Amsterdam, The Netherlands, 1992.
    • (1992) Molecular Design
    • Horvath, A.L.1
  • 22
    • 2842609978 scopus 로고
    • Molecular Design of Lubricants
    • Ichiro, M. Molecular Design of Lubricants. J. Jpn. Soc. Tribol. 1991, 36 (4), 280.
    • (1991) J. Jpn. Soc. Tribol. , vol.36 , Issue.4 , pp. 280
    • Ichiro, M.1
  • 25
    • 84972939236 scopus 로고
    • Estimation of pure-component properties from group contributions
    • Joback, K. G.; Reid, R. C. Estimation of pure-component properties from group contributions. Chem. Eng. Commun. 1987, 57, 233.
    • (1987) Chem. Eng. Commun. , vol.57 , pp. 233
    • Joback, K.G.1    Reid, R.C.2
  • 26
    • 0003313197 scopus 로고
    • Designing Molecules Possessing Desired Physical Property Values
    • Snowmass, CO
    • Joback, K. G.; Stephanopoulos, G. Designing Molecules Possessing Desired Physical Property Values. FOCAPD '89; Snowmass, CO, 1989; p 363.
    • (1989) FOCAPD '89 , pp. 363
    • Joback, K.G.1    Stephanopoulos, G.2
  • 27
    • 2842562263 scopus 로고
    • Polymer design for high-performance materials. Liquid-crystal polymers
    • Judas, D.; Germain, Y.; Biver, C.; Girault, S.; Taupin, C. Polymer design for high-performance materials. Liquid-crystal polymers. Nature 1991, 350 (6319), 28.
    • (1991) Nature , vol.350 , Issue.6319 , pp. 28
    • Judas, D.1    Germain, Y.2    Biver, C.3    Girault, S.4    Taupin, C.5
  • 28
    • 33751386081 scopus 로고
    • Design of Molecules from Quantitative Structure-Activity Relationship Models. 1. Information Transfer between Path and Vertex Degree Counts
    • Kier, L. B.; Lowell, H. H.; Frazer, J. F. Design of Molecules from Quantitative Structure-Activity Relationship Models. 1. Information Transfer between Path and Vertex Degree Counts. J. Chem. Inf. Comput. Sci. 1993, 33, 142.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 142
    • Kier, L.B.1    Lowell, H.H.2    Frazer, J.F.3
  • 29
    • 0345519523 scopus 로고
    • Beyond CFCs. Extending the search for new refrigerants
    • Kopko, W. L. Beyond CFCs. Extending the search for new refrigerants. Int. J. Refrig. 1990, 13 (2), 79.
    • (1990) Int. J. Refrig. , vol.13 , Issue.2 , pp. 79
    • Kopko, W.L.1
  • 31
    • 2842611082 scopus 로고    scopus 로고
    • Optimal Molecular Design under Property Prediction Uncertainty
    • submitted
    • Maranas, C. D. Optimal Molecular Design Under Property Prediction Uncertainty. 1996, submitted to AICHE J.
    • (1996) AICHE J.
    • Maranas, C.D.1
  • 34
    • 0026170546 scopus 로고
    • A System for the Design of an Optimum Liquid-Liquid Extradant Molecule
    • Naser, S. F.; Fournier, R. L. A System for the Design of an Optimum Liquid-Liquid Extradant Molecule. Comput. Chem. Eng. 1991, 15 (6), 397.
    • (1991) Comput. Chem. Eng. , vol.15 , Issue.6 , pp. 397
    • Naser, S.F.1    Fournier, R.L.2
  • 36
    • 43949174858 scopus 로고
    • Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection
    • Odele, O.; Macchietto, S. Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection. Fluid Phase Equilib. 1993, 82, 47.
    • (1993) Fluid Phase Equilib. , vol.82 , pp. 47
    • Odele, O.1    Macchietto, S.2
  • 37
    • 0025479537 scopus 로고
    • Design of Optimal Solvents for Liquid-Liquid Extraction and Gas Absorption Processes
    • Odele, O.; Macchietto, S.; Omatsone, O. Design of Optimal Solvents for Liquid-Liquid Extraction and Gas Absorption Processes. Trans. IChemE 1990, 68, 429.
    • (1990) Trans. IChemE , vol.68 , pp. 429
    • Odele, O.1    Macchietto, S.2    Omatsone, O.3
  • 40
    • 0028467903 scopus 로고
    • Computer-aided design of high performance polymers
    • Vaidyanathan, R.; El-Halwagi, M. Computer-aided design of high performance polymers. J. Elastomers Plast. 1994, 26 (3), 277.
    • (1994) J. Elastomers Plast. , vol.26 , Issue.3 , pp. 277
    • Vaidyanathan, R.1    El-Halwagi, M.2
  • 41
    • 0000141744 scopus 로고    scopus 로고
    • Computer Aided Synthesis of Polymers and Blends with Target Properties
    • Vaidyanathan, R.; El-Halwagi, M. Computer Aided Synthesis of Polymers and Blends with Target Properties. Ind. Eng. Chem. Res. 1996, 35 (2), 627.
    • (1996) Ind. Eng. Chem. Res. , vol.35 , Issue.2 , pp. 627
    • Vaidyanathan, R.1    El-Halwagi, M.2
  • 44
  • 45
    • 0003966688 scopus 로고
    • On the Performance of Genetic Search for Large-Scale Molecular Design
    • Korea
    • Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. On the Performance of Genetic Search for Large-Scale Molecular Design. PSE '94, Korea, 1994b; p 1001.
    • (1994) PSE '94 , pp. 1001
    • Venkatasubramanian, V.1    Chan, K.2    Caruthers, J.M.3
  • 46
    • 0029275225 scopus 로고
    • Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm
    • Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm. J. Chem. Inf. Comput. Sci. 1995, 35, 188.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 188
    • Venkatasubramanian, V.1    Chan, K.2    Caruthers, J.M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.