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Molecular Simulation Approaches for Multiphase Polymer Systems

  • Won Ho Jo
  • Jae Shick Yang
Chapter
Part of the Advances in Polymer Science book series (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.

Keywords

Molecular simulation Monte Carlo simulation Block copolymer Semicrystalline polymer 

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References

  1. 1.
    Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Clarendon, OxfordGoogle Scholar
  2. 2.
    Monnerie L, Suter UW (ed) (1994) Advances in polymer science, vol 116. Springer, Berlin Heidelberg New YorkGoogle Scholar
  3. 3.
    Binder K (1995) Monte Carlo and molecular dynamics simulations in polymer science. Oxford, OxfordGoogle Scholar
  4. 4.
    Leach AR (1996) Molecular modelling. Longman, HarlowGoogle Scholar
  5. 5.
    Frenkel D, Smit B (1996) Understanding molecular simulation. Academic Press, San DiegoGoogle Scholar
  6. 6.
    Binder K, Heermann DW (1988) Monte Carlo simulation in statistical physics. Springer, BerlinGoogle Scholar
  7. 7.
    Tadmor EB, Phillips R, Ortiz M (1996) Langmuir 12:4529CrossRefGoogle Scholar
  8. 8.
    Tadmor EB, Ortiz M, Phillips R (1996) Phil Mag A 73:1529CrossRefGoogle Scholar
  9. 9.
    Shenoy VB, Miller R, Tadmor EB, Phillips R, Ortiz M (1998) Phys Rev Lett 80:742CrossRefGoogle Scholar
  10. 10.
    Rafii-Tabar H, Hua L, Cross M (1998) J Phys Condens Matter 10:2375CrossRefGoogle Scholar
  11. 11.
    Santos S, Yang JS, Gusev AA, Jo WH, Suter UW (2001) (submitted)Google Scholar
  12. 12.
    ten Brinke G, Karasz FE, Macknight WJ (1983) Macromolecules 16:1827CrossRefGoogle Scholar
  13. 13.
    Paul DR, Barlow JW (1984) Polymer 25:487CrossRefGoogle Scholar
  14. 14.
    Kambour RP, Bendler JT, Bopp RC (1983) Macromolecules 16:753CrossRefGoogle Scholar
  15. 15.
    Jo WH, Lee SC (1990) Macromolecules 23:2261CrossRefGoogle Scholar
  16. 16.
    Balazs AC, Sanchez IC, Epstein IR, Karasz FE, Macknight WJ (1985) Macromolecules 18:2188CrossRefGoogle Scholar
  17. 17.
    Sanchez IC (1978) In: Paul DR (ed) Polymer blends. Academic Press, New York, chap 3Google Scholar
  18. 18.
    Sanchez IC, Lacombe RH (1976) J Phys Chem 80:2352CrossRefGoogle Scholar
  19. 19.
    Sanchez IC, Lacombe RH (1978) Macromolecules 11:1145CrossRefGoogle Scholar
  20. 20.
    Lacombe RH, Sanchez IC (1976) J Phys Chem 80:2568CrossRefGoogle Scholar
  21. 21.
    Sanchez IC, Lacombe RH (dy1977) J Polym Sci Polym Lett Ed 15:71CrossRefGoogle Scholar
  22. 22.
    Choi K, Jo WH (1997) Macromolecules 30:1509CrossRefGoogle Scholar
  23. 23.
    Choi K, Jo WH, Hsu SL (1998) Macromolecules 31:1366CrossRefGoogle Scholar
  24. 24.
    Poser CI, Sanchez IC (1979) J Colloid Interface Sci 69:539CrossRefGoogle Scholar
  25. 25.
    Sanchez IC (1992) In: Sanchez IC (ed) Physics of polymer surfaces and interfaces. But-terworth-Heinemann, Stoneham, chap 5Google Scholar
  26. 26.
    Jo WH, Choi K (1997) Macromolecules 30:1800CrossRefGoogle Scholar
  27. 27.
    Fan CF, Olafson BD, Blanco M, Hsu SL (1992) Macromolecules 25:3667CrossRefGoogle Scholar
  28. 28.
    Tao H-J, Fan CF, Macknight WJ, Hsu SL (1994) Macromolecules 27:1720CrossRefGoogle Scholar
  29. 29.
    Rappé AK, Goddard WA III (1991) J Phys Chem 95:3358CrossRefGoogle Scholar
  30. 30.
    Boyd RH, Pant PVK (1991) Macromolecules 24:4078CrossRefGoogle Scholar
  31. 31.
    Cantow H-J, Schulz O (1986) Polym Bull 15:449Google Scholar
  32. 32.
    Walsh DJ, Dee GT, Halary JL, Ubiche JM, Millequant M, Lesec J, Monnerie L (1989) Macromolecules 22: 3395CrossRefGoogle Scholar
  33. 33.
    Simha R, Somcynski T (1969) Macromolecules 2: 342CrossRefGoogle Scholar
  34. 34.
    Dee GT, Sauer BB (1993) Macromolecules 26: 2771CrossRefGoogle Scholar
  35. 35.
    Shiomi T, Hamada F, Nasako T, Yoneda K, Imai K, Nakajima A (1990) Macromolecules 23: 2296Google Scholar
  36. 36.
    Garcia D (1984) J Polym Sci Polym Phys Ed 22: 1733Google Scholar
  37. 37.
    Han CC, Baurer BJ, Clark JC, Muroga Y, Matsushita Y, Okada M, Tran-Cong Q, Chang T, Sanchez IC (1988) Polymer 29: 2002CrossRefGoogle Scholar
  38. 38.
    Guggenheim EA (1935) Proc R Soc London A148: 304Google Scholar
  39. 39.
    Sanchez IC, Balazs AC (1989) Macromolecules 22:2325CrossRefGoogle Scholar
  40. 40.
    de Gennes P-G (1980) J Chem Phys 72: 4756CrossRefGoogle Scholar
  41. 41.
    Pincus P (1981) J Chem Phys 75: 1996CrossRefGoogle Scholar
  42. 42.
    Binder K (1983) J Chem Phys 79: 6387CrossRefGoogle Scholar
  43. 43.
    Hashimoto T, Kumaki J, Kawai H (1983) Macromolecules 16: 641CrossRefGoogle Scholar
  44. 44.
    Synder HL, Meakin P, Kawai H (1983) Macromolecules 16: 757CrossRefGoogle Scholar
  45. 45.
    Gelles R, Frank CW (1983) Macromolecules 16: 1448CrossRefGoogle Scholar
  46. 46.
    Hashimoto T, Sasaki K, Kawai H (1984) Macromolecules 17: 2812CrossRefGoogle Scholar
  47. 47.
    Strobl GR (1985) Macromolecules 18: 558CrossRefGoogle Scholar
  48. 48.
    Izumitani T, Hashimoto T (1985) J Chem Phys 83: 3694CrossRefGoogle Scholar
  49. 49.
    Inoue T, Ougisawa T, Yasuda O, Miyasaka K (1985) Macromolecules 18:78CrossRefGoogle Scholar
  50. 50.
    Hashimoto T, Itakura M, Hasegawa H (1986) J Chem Phys 85: 6118CrossRefGoogle Scholar
  51. 51.
    Hashimoto T, Itakura M, Shimidzu N (1986) J Chem Phys 85:6773CrossRefGoogle Scholar
  52. 52.
    Nose T (1987) Phase Transitions 8:245CrossRefGoogle Scholar
  53. 53.
    Bates FS, Wiltzius P (1989) J Chem Phys 91: 3258CrossRefGoogle Scholar
  54. 54.
    Chakrabarti A, Toral R, Gunton JD, Muthukumar M (1990) J Chem Phys 92: 6899CrossRefGoogle Scholar
  55. 55.
    Hashimoto T, Takenaka M, Jinnai H (1991) J Appl Cryst 24: 457CrossRefGoogle Scholar
  56. 56.
    Takenaka M, Hashimoto T (1992) J Chem Phys 96: 6177CrossRefGoogle Scholar
  57. 57.
    Nakai A, Shiwaku T, Wang W, Hasegawa H, Hashimoto T (1996) Macromolecules 29: 5990CrossRefGoogle Scholar
  58. 58.
    Roe RJ, Kuo CM (1990) Macromolecules 23: 4635CrossRefGoogle Scholar
  59. 59.
    Park DW, Roe RJ (1991) Macromolecules 24: 5324CrossRefGoogle Scholar
  60. 60.
    Hashimoto T, Izumitani T (1993) Macromolecules 26: 3631CrossRefGoogle Scholar
  61. 61.
    Izumitani T, Hashimoto T (1994) Macromolecules 27: 1744CrossRefGoogle Scholar
  62. 62.
    Laradji M, Guo H, Grant M, Zuckermann M (1992) J Phys Condens Matter 4: 6715CrossRefGoogle Scholar
  63. 63.
    Kawakatsu T, Kawasaki K, Furusaka M, Okabayashi H, Kanaya T (1993) J Chem Phys 99: 8200CrossRefGoogle Scholar
  64. 64.
    Lin CC, Jeon HS, Balsara NP, Hammouda B (1995) J Chem Phys 103: 1957CrossRefGoogle Scholar
  65. 65.
    Jo WH, Kim HC, Baik DH (1991) Macromolecules 24: 2231CrossRefGoogle Scholar
  66. 66.
    Kim HC, Nam KH, Jo WH (1993) Polymer 34: 4043CrossRefGoogle Scholar
  67. 67.
    Jo WH, Jo BC, Cho JC (1994) J Polym Sci Polym Phys Ed 32: 1661CrossRefGoogle Scholar
  68. 68.
    Jo WH, Kim SH (1996) Macromolecules 29: 7204CrossRefGoogle Scholar
  69. 69.
    Kim SH, Jo WH, Kim J (1996) Macromolecules 29: 6933CrossRefGoogle Scholar
  70. 70.
    Kim SH, Jo WH, Kim J (1997) Macromolecules 30: 3910CrossRefGoogle Scholar
  71. 71.
    Kim SH, Jo WH (1998) J Chem Phys 108: 4267CrossRefGoogle Scholar
  72. 72.
    Carmesin I, Kremer K (1988) Macromolecules 21:2819CrossRefGoogle Scholar
  73. 73.
    Deutsch HP, Binder K (1991) J Chem Phys 94: 2294CrossRefGoogle Scholar
  74. 74.
    Chan JW (1965) J Chem Phys 42:93CrossRefGoogle Scholar
  75. 75.
    Cook HE (1970) Acta Metall 18: 297CrossRefGoogle Scholar
  76. 76.
    Marro J, Bortz AB, Karlos MH, J. Lebowitz JL (1975) Phys Rev B 12: 2000CrossRefGoogle Scholar
  77. 77.
    Binder K, Karlos MH, Lebowitz JL, Marro J (1979) Adv Colloid Interface Sci 10: 173CrossRefGoogle Scholar
  78. 78.
    Lebowitz JL, Marro J, Kalos MH (1982) Acta Metall 30: 297CrossRefGoogle Scholar
  79. 79.
    Lifshitz IM, Slyozov VV (1961) J Phys Chem Solids 19:35CrossRefGoogle Scholar
  80. 80.
    Koga T, Kawasaki K (1991) Phys Rev A 44:R817Google Scholar
  81. 81.
    Vilgis TA, Noolandi J (1990) Macromolecules 23:2941CrossRefGoogle Scholar
  82. 82.
    Noolandi J, Hong KM (1982) Macromolecules 15:482CrossRefGoogle Scholar
  83. 83.
    Noolandi J, Hong KM (1984) Macromolecules 17:1531CrossRefGoogle Scholar
  84. 84.
    Vilgis TA, Noolandi J (1990) Macromolecules 23:2941CrossRefGoogle Scholar
  85. 85.
    Israels R, Jasnow D, Balaz AC, Guo L, Krausch G, Sokolov J, Rafailovich M (1995) J Chem Phys 102:8149CrossRefGoogle Scholar
  86. 86.
    Leibler L (1980) Macromolecules 13:1602CrossRefGoogle Scholar
  87. 87.
    Tanaka H,H ashimoto T (1988) Polym Commun 29:212Google Scholar
  88. 88.
    Theodorou DN, Suter UW (1986) Macromolecules 19:139CrossRefGoogle Scholar
  89. 89.
    Theodorou DN, Suter UW (1986) Macromolecules 19:379CrossRefGoogle Scholar
  90. 90.
    Mott PH, Argon AS, Suter UW (dy1993) Phil Mag A 67:931Google Scholar
  91. 91.
    Hutnik M, Argon AS, Suter UW (1993) Macromolecules 26:1097CrossRefGoogle Scholar
  92. 92.
    Brown D, Clarke JHR (1991) Macromolecules 24:2075CrossRefGoogle Scholar
  93. 93.
    Fan CF, Hsu SL (1992) Macromolecules 25:266CrossRefGoogle Scholar
  94. 94.
    Jang SS, Jo WH (1999) Macromol Theory Simul 8:1CrossRefGoogle Scholar
  95. 95.
    Jang SS, Jo WH (1999)J Chem Phys 110:7524CrossRefGoogle Scholar
  96. 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. 97.
    Gusev AA (1997) J Mech Phys Solids 45:1449CrossRefGoogle Scholar
  98. 98.
    Parrinello M, Ramen A (1980) Phys Rev Lett 45:1196CrossRefGoogle Scholar
  99. 99.
    Parrinello M, Ramen A (1981) J Appl Phys 52:7182CrossRefGoogle Scholar
  100. 100.
    Parrinello M, Ramen A (1982) J Chem Phys 76:2662CrossRefGoogle Scholar
  101. 101.
    Tanemura M, Ogawa T, Ogita N (1983) J Comp Phys 51:191CrossRefGoogle Scholar
  102. 102.
    Press WH, Teukolshy SA, Vetterling WT, Flannery BP (1992) Numerical recipes, 2nd edn. Cambridge University Press, CambridgeGoogle Scholar
  103. 103.
    Poulin-Dandurand S, Pérez S, Revol J-F, Brisse F (1979) Polymer 20:419CrossRefGoogle Scholar
  104. 104.
    Desborouh IJ, Hall IH, Neisser JZ (1979) Polymer 20:545CrossRefGoogle Scholar
  105. 105.
    Maple JR, Hwang M-J, Stockfisch TP, Dinur U, Waldman M, Ewig CS, Hagler AT (1994) J Comp Chem 15:162CrossRefGoogle Scholar
  106. 106.
    Tsai SW, Hahn HT (1980) Introduction to composite materials. Technomic Publishing Company, WestportGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Won Ho Jo
    • 1
  • Jae Shick Yang
    • 1
  1. 1.Hyperstructured Organic Materials Research Center and Department of Fiber and Polymer ScienceSeoul National UniversitySeoulKorea

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