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Molecular Simulation Approaches for Multiphase Polymer Systems

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Molecular Simulation Fracture Gel Theory

Part of the book series: Advances in Polymer Science ((POLYMER,volume 156))

Abstract

Computer simulation has recently attracted much attention from both academia and industry because it provides much useful information on polymers, particularly multiphase polymer systems, which are not easily obtained by experiment. The computer simulation approaches for multiphase polymer systems may be classified into three modeling methods according to their levels of approximation, i.e., atomistic, coarse-grained, and atomistic-continuum modeling. In this article the three methods are applied to miscibility of polymer blends, compatibilizing effect of block copolymers, and mechanical properties of semicrystalline polymers, respectively, and their results are compared with experimental ones.

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References

  1. Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Clarendon, Oxford

    Google Scholar 

  2. Monnerie L, Suter UW (ed) (1994) Advances in polymer science, vol 116. Springer, Berlin Heidelberg New York

    Google Scholar 

  3. Binder K (1995) Monte Carlo and molecular dynamics simulations in polymer science. Oxford, Oxford

    Google Scholar 

  4. Leach AR (1996) Molecular modelling. Longman, Harlow

    Google Scholar 

  5. Frenkel D, Smit B (1996) Understanding molecular simulation. Academic Press, San Diego

    Google Scholar 

  6. Binder K, Heermann DW (1988) Monte Carlo simulation in statistical physics. Springer, Berlin

    Google Scholar 

  7. Tadmor EB, Phillips R, Ortiz M (1996) Langmuir 12:4529

    Article  CAS  Google Scholar 

  8. Tadmor EB, Ortiz M, Phillips R (1996) Phil Mag A 73:1529

    Article  Google Scholar 

  9. Shenoy VB, Miller R, Tadmor EB, Phillips R, Ortiz M (1998) Phys Rev Lett 80:742

    Article  CAS  Google Scholar 

  10. Rafii-Tabar H, Hua L, Cross M (1998) J Phys Condens Matter 10:2375

    Article  CAS  Google Scholar 

  11. Santos S, Yang JS, Gusev AA, Jo WH, Suter UW (2001) (submitted)

    Google Scholar 

  12. ten Brinke G, Karasz FE, Macknight WJ (1983) Macromolecules 16:1827

    Article  Google Scholar 

  13. Paul DR, Barlow JW (1984) Polymer 25:487

    Article  CAS  Google Scholar 

  14. Kambour RP, Bendler JT, Bopp RC (1983) Macromolecules 16:753

    Article  CAS  Google Scholar 

  15. Jo WH, Lee SC (1990) Macromolecules 23:2261

    Article  CAS  Google Scholar 

  16. Balazs AC, Sanchez IC, Epstein IR, Karasz FE, Macknight WJ (1985) Macromolecules 18:2188

    Article  CAS  Google Scholar 

  17. Sanchez IC (1978) In: Paul DR (ed) Polymer blends. Academic Press, New York, chap 3

    Google Scholar 

  18. Sanchez IC, Lacombe RH (1976) J Phys Chem 80:2352

    Article  CAS  Google Scholar 

  19. Sanchez IC, Lacombe RH (1978) Macromolecules 11:1145

    Article  CAS  Google Scholar 

  20. Lacombe RH, Sanchez IC (1976) J Phys Chem 80:2568

    Article  CAS  Google Scholar 

  21. Sanchez IC, Lacombe RH (dy1977) J Polym Sci Polym Lett Ed 15:71

    Article  CAS  Google Scholar 

  22. Choi K, Jo WH (1997) Macromolecules 30:1509

    Article  CAS  Google Scholar 

  23. Choi K, Jo WH, Hsu SL (1998) Macromolecules 31:1366

    Article  CAS  Google Scholar 

  24. Poser CI, Sanchez IC (1979) J Colloid Interface Sci 69:539

    Article  CAS  Google Scholar 

  25. Sanchez IC (1992) In: Sanchez IC (ed) Physics of polymer surfaces and interfaces. But-terworth-Heinemann, Stoneham, chap 5

    Google Scholar 

  26. Jo WH, Choi K (1997) Macromolecules 30:1800

    Article  CAS  Google Scholar 

  27. Fan CF, Olafson BD, Blanco M, Hsu SL (1992) Macromolecules 25:3667

    Article  CAS  Google Scholar 

  28. Tao H-J, Fan CF, Macknight WJ, Hsu SL (1994) Macromolecules 27:1720

    Article  CAS  Google Scholar 

  29. Rappé AK, Goddard WA III (1991) J Phys Chem 95:3358

    Article  Google Scholar 

  30. Boyd RH, Pant PVK (1991) Macromolecules 24:4078

    Article  CAS  Google Scholar 

  31. Cantow H-J, Schulz O (1986) Polym Bull 15:449

    CAS  Google Scholar 

  32. Walsh DJ, Dee GT, Halary JL, Ubiche JM, Millequant M, Lesec J, Monnerie L (1989) Macromolecules 22: 3395

    Article  CAS  Google Scholar 

  33. Simha R, Somcynski T (1969) Macromolecules 2: 342

    Article  CAS  Google Scholar 

  34. Dee GT, Sauer BB (1993) Macromolecules 26: 2771

    Article  CAS  Google Scholar 

  35. Shiomi T, Hamada F, Nasako T, Yoneda K, Imai K, Nakajima A (1990) Macromolecules 23: 2296

    Google Scholar 

  36. Garcia D (1984) J Polym Sci Polym Phys Ed 22: 1733

    Google Scholar 

  37. Han CC, Baurer BJ, Clark JC, Muroga Y, Matsushita Y, Okada M, Tran-Cong Q, Chang T, Sanchez IC (1988) Polymer 29: 2002

    Article  CAS  Google Scholar 

  38. Guggenheim EA (1935) Proc R Soc London A148: 304

    CAS  Google Scholar 

  39. Sanchez IC, Balazs AC (1989) Macromolecules 22:2325

    Article  CAS  Google Scholar 

  40. de Gennes P-G (1980) J Chem Phys 72: 4756

    Article  Google Scholar 

  41. Pincus P (1981) J Chem Phys 75: 1996

    Article  CAS  Google Scholar 

  42. Binder K (1983) J Chem Phys 79: 6387

    Article  CAS  Google Scholar 

  43. Hashimoto T, Kumaki J, Kawai H (1983) Macromolecules 16: 641

    Article  CAS  Google Scholar 

  44. Synder HL, Meakin P, Kawai H (1983) Macromolecules 16: 757

    Article  Google Scholar 

  45. Gelles R, Frank CW (1983) Macromolecules 16: 1448

    Article  CAS  Google Scholar 

  46. Hashimoto T, Sasaki K, Kawai H (1984) Macromolecules 17: 2812

    Article  CAS  Google Scholar 

  47. Strobl GR (1985) Macromolecules 18: 558

    Article  CAS  Google Scholar 

  48. Izumitani T, Hashimoto T (1985) J Chem Phys 83: 3694

    Article  CAS  Google Scholar 

  49. Inoue T, Ougisawa T, Yasuda O, Miyasaka K (1985) Macromolecules 18:78

    Article  Google Scholar 

  50. Hashimoto T, Itakura M, Hasegawa H (1986) J Chem Phys 85: 6118

    Article  CAS  Google Scholar 

  51. Hashimoto T, Itakura M, Shimidzu N (1986) J Chem Phys 85:6773

    Article  CAS  Google Scholar 

  52. Nose T (1987) Phase Transitions 8:245

    Article  CAS  Google Scholar 

  53. Bates FS, Wiltzius P (1989) J Chem Phys 91: 3258

    Article  CAS  Google Scholar 

  54. Chakrabarti A, Toral R, Gunton JD, Muthukumar M (1990) J Chem Phys 92: 6899

    Article  CAS  Google Scholar 

  55. Hashimoto T, Takenaka M, Jinnai H (1991) J Appl Cryst 24: 457

    Article  CAS  Google Scholar 

  56. Takenaka M, Hashimoto T (1992) J Chem Phys 96: 6177

    Article  CAS  Google Scholar 

  57. Nakai A, Shiwaku T, Wang W, Hasegawa H, Hashimoto T (1996) Macromolecules 29: 5990

    Article  CAS  Google Scholar 

  58. Roe RJ, Kuo CM (1990) Macromolecules 23: 4635

    Article  CAS  Google Scholar 

  59. Park DW, Roe RJ (1991) Macromolecules 24: 5324

    Article  CAS  Google Scholar 

  60. Hashimoto T, Izumitani T (1993) Macromolecules 26: 3631

    Article  CAS  Google Scholar 

  61. Izumitani T, Hashimoto T (1994) Macromolecules 27: 1744

    Article  CAS  Google Scholar 

  62. Laradji M, Guo H, Grant M, Zuckermann M (1992) J Phys Condens Matter 4: 6715

    Article  CAS  Google Scholar 

  63. Kawakatsu T, Kawasaki K, Furusaka M, Okabayashi H, Kanaya T (1993) J Chem Phys 99: 8200

    Article  CAS  Google Scholar 

  64. Lin CC, Jeon HS, Balsara NP, Hammouda B (1995) J Chem Phys 103: 1957

    Article  CAS  Google Scholar 

  65. Jo WH, Kim HC, Baik DH (1991) Macromolecules 24: 2231

    Article  CAS  Google Scholar 

  66. Kim HC, Nam KH, Jo WH (1993) Polymer 34: 4043

    Article  CAS  Google Scholar 

  67. Jo WH, Jo BC, Cho JC (1994) J Polym Sci Polym Phys Ed 32: 1661

    Article  CAS  Google Scholar 

  68. Jo WH, Kim SH (1996) Macromolecules 29: 7204

    Article  CAS  Google Scholar 

  69. Kim SH, Jo WH, Kim J (1996) Macromolecules 29: 6933

    Article  CAS  Google Scholar 

  70. Kim SH, Jo WH, Kim J (1997) Macromolecules 30: 3910

    Article  CAS  Google Scholar 

  71. Kim SH, Jo WH (1998) J Chem Phys 108: 4267

    Article  CAS  Google Scholar 

  72. Carmesin I, Kremer K (1988) Macromolecules 21:2819

    Article  CAS  Google Scholar 

  73. Deutsch HP, Binder K (1991) J Chem Phys 94: 2294

    Article  CAS  Google Scholar 

  74. Chan JW (1965) J Chem Phys 42:93

    Article  Google Scholar 

  75. Cook HE (1970) Acta Metall 18: 297

    Article  CAS  Google Scholar 

  76. Marro J, Bortz AB, Karlos MH, J. Lebowitz JL (1975) Phys Rev B 12: 2000

    Article  Google Scholar 

  77. Binder K, Karlos MH, Lebowitz JL, Marro J (1979) Adv Colloid Interface Sci 10: 173

    Article  CAS  Google Scholar 

  78. Lebowitz JL, Marro J, Kalos MH (1982) Acta Metall 30: 297

    Article  CAS  Google Scholar 

  79. Lifshitz IM, Slyozov VV (1961) J Phys Chem Solids 19:35

    Article  Google Scholar 

  80. Koga T, Kawasaki K (1991) Phys Rev A 44:R817

    Google Scholar 

  81. Vilgis TA, Noolandi J (1990) Macromolecules 23:2941

    Article  CAS  Google Scholar 

  82. Noolandi J, Hong KM (1982) Macromolecules 15:482

    Article  CAS  Google Scholar 

  83. Noolandi J, Hong KM (1984) Macromolecules 17:1531

    Article  CAS  Google Scholar 

  84. Vilgis TA, Noolandi J (1990) Macromolecules 23:2941

    Article  CAS  Google Scholar 

  85. Israels R, Jasnow D, Balaz AC, Guo L, Krausch G, Sokolov J, Rafailovich M (1995) J Chem Phys 102:8149

    Article  CAS  Google Scholar 

  86. Leibler L (1980) Macromolecules 13:1602

    Article  CAS  Google Scholar 

  87. Tanaka H,H ashimoto T (1988) Polym Commun 29:212

    CAS  Google Scholar 

  88. Theodorou DN, Suter UW (1986) Macromolecules 19:139

    Article  CAS  Google Scholar 

  89. Theodorou DN, Suter UW (1986) Macromolecules 19:379

    Article  CAS  Google Scholar 

  90. Mott PH, Argon AS, Suter UW (dy1993) Phil Mag A 67:931

    Google Scholar 

  91. Hutnik M, Argon AS, Suter UW (1993) Macromolecules 26:1097

    Article  CAS  Google Scholar 

  92. Brown D, Clarke JHR (1991) Macromolecules 24:2075

    Article  CAS  Google Scholar 

  93. Fan CF, Hsu SL (1992) Macromolecules 25:266

    Article  CAS  Google Scholar 

  94. Jang SS, Jo WH (1999) Macromol Theory Simul 8:1

    Article  CAS  Google Scholar 

  95. Jang SS, Jo WH (1999)J Chem Phys 110:7524

    Article  CAS  Google Scholar 

  96. Yang JS, Jo WH, Santos S, Suter UW (2001) In: Kotelyanskii M, Theodorou DN(ed) Simulation methods for modeling polymers. Marcel Dekker, (submitted)

    Google Scholar 

  97. Gusev AA (1997) J Mech Phys Solids 45:1449

    Article  Google Scholar 

  98. Parrinello M, Ramen A (1980) Phys Rev Lett 45:1196

    Article  CAS  Google Scholar 

  99. Parrinello M, Ramen A (1981) J Appl Phys 52:7182

    Article  CAS  Google Scholar 

  100. Parrinello M, Ramen A (1982) J Chem Phys 76:2662

    Article  CAS  Google Scholar 

  101. Tanemura M, Ogawa T, Ogita N (1983) J Comp Phys 51:191

    Article  Google Scholar 

  102. Press WH, Teukolshy SA, Vetterling WT, Flannery BP (1992) Numerical recipes, 2nd edn. Cambridge University Press, Cambridge

    Google Scholar 

  103. Poulin-Dandurand S, Pérez S, Revol J-F, Brisse F (1979) Polymer 20:419

    Article  CAS  Google Scholar 

  104. Desborouh IJ, Hall IH, Neisser JZ (1979) Polymer 20:545

    Article  Google Scholar 

  105. Maple JR, Hwang M-J, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT (1994) J Comp Chem 15:162

    Article  CAS  Google Scholar 

  106. Tsai SW, Hahn HT (1980) Introduction to composite materials. Technomic Publishing Company, Westport

    Google Scholar 

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Authors and Affiliations

  1. Hyperstructured Organic Materials Research Center and Department of Fiber and Polymer Science, Seoul National University, Seoul, 151-742, Korea

    Won Ho Jo & Jae Shick Yang

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  1. Won Ho Jo
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  2. Jae Shick Yang
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© 2002 Springer-Verlag Berlin Heidelberg

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Jo, W.H., Yang, J.S. (2002). Molecular Simulation Approaches for Multiphase Polymer Systems. In: Molecular Simulation Fracture Gel Theory. Advances in Polymer Science, vol 156. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-45141-2_1

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  • DOI: https://doi.org/10.1007/3-540-45141-2_1

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  • Print ISBN: 978-3-540-42126-9

  • Online ISBN: 978-3-540-45141-9

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