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Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives

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Viscoelasticity, Atomistic Models, Statistical Chemistry

Part of the book series: Advances in Polymer Science ((POLYMER,volume 152))

Abstract

Recent developments that increase the time and distance scales accessible in the simulations of specific polymers are reviewed. Several different techniques are similar in that they replace a model expressed in fully atomistic detail with a coarse-grained model of the same polymer, atomistic → coarse-grained (and beyond!), thereby increasing the time and distance scales accessible within the expenditure of reasonable computational resources. The bridge represented by the right-pointing arrow can be constructed via different procedures, which are reviewed here. The review also considers the status of methods which reverse this arrow, atomistic ← coarse-grained. This “reverse-mapping” recovers a model expressed in fully atomistic detail from an arbitrarily chosen replica generated during the simulation of the coarse-grained system. Taken in conjunction with the efficiency of the simulation when the system is in its coarse-grained representation, the overall process permits a much more complete equilibration of the system (larger effective size of Δt) when that equilibration is performed with the coarse-grained replicas (II → III) than if it were attempted with the fully atomistic replicas (I → IV).

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References

  1. Cohen MH, Turnbull DJ (1959) J Chem Phys 31: 1164

    Article  CAS  Google Scholar 

  2. Fujita H (1961) Fortschr Hochpolym Forsch 3: 1

    Article  CAS  Google Scholar 

  3. Stern SA, Fang SM, Frisch HL (1972) Polym Sci A2 10: 201

    Article  CAS  Google Scholar 

  4. Vrentas JS (1977) J Polym Phys Ed 15: 403

    Article  CAS  Google Scholar 

  5. Vrentas JS, Duda JL (1978) J Appl Poly Sci 22: 2325

    Article  CAS  Google Scholar 

  6. Shah VM, Stern SA, Ludovice PL (1989) Macromolecules 22: 4660

    Article  CAS  Google Scholar 

  7. Binder K (ed) (1979) Monte Carlo methods in statistical physics, Springer, Berlin

    Google Scholar 

  8. Ciccotti G, Hoover WG (eds) (1986) Molecular dynamics simulations of statistical mechanical systems. North-Holland, Amsterdam

    Google Scholar 

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

    Google Scholar 

  10. Binder K (ed) (1992) Monte Carlo methods in condensed matter physics. Springer, Berlin Heidelberg New York

    Google Scholar 

  11. Allen MP, Tildesley DJ (ed) (1993) Computer simulation in chemical physics. Kluwer, Dordrecht

    Google Scholar 

  12. Binder K (ed) (1995) Monte Carlo and molecular dynamics simulations in polymer science. Oxford University Press, Oxford

    Google Scholar 

  13. Binder K, Ciccotti G (eds) (1996) Monte Carlo and molecular dynamics of condensed matter. Società Italiana di Fisica, Bologna

    Google Scholar 

  14. Frenkel D, Smit B (1996) Understanding molecular simulation: from algorithms to applications. Academic Press, New York

    Google Scholar 

  15. Kremer, K In: Binder K, Ciccotti G (eds) (1996) Monte Carlo and molecular dynamics of condensed matter. Società Italiana di Fisica, ologna

    Google Scholar 

  16. Kremer K, Binder K (1988) Comput Phys Repts 7: 259

    Article  CAS  Google Scholar 

  17. Binder K (1991) Macromol Chem:Macromol Symp 50: 1

    CAS  Google Scholar 

  18. Binder K (1992) In: Bicerano J (ed) Computational modeling of polymers. Marcel Dekker, New York, p 221

    Google Scholar 

  19. Kremer K (1993) In: Allen MP, Tildesley DJ (ed) (1993) Computer simulation in chemical physics. Kluwer, Dordrecht

    Google Scholar 

  20. Binder K, Paul W (1997) J Polym Sci B 35: 1

    Article  CAS  Google Scholar 

  21. Rouse PE (1953) J Chem Phys 21: 1272

    Article  CAS  Google Scholar 

  22. Doi M, Edwards S (1986) Theory of polymer dynamics. Clarendon Press, Oxford

    Google Scholar 

  23. de Gennes PG (1971) J Chem Phys 69: 572

    Article  Google Scholar 

  24. Ferry, JD (1980) Viscoelastic properties of polymers. John Wiley, New York

    Google Scholar 

  25. McKenna, GB (1990) In: Booth C, Price C (eds) Comprehensive polymer science, vol 2, Polymer Properties. Pergamon, Oxford, p 311

    Google Scholar 

  26. Roe RJ (1991) Computer simulation of polymers. Prentice Hall, NY

    Google Scholar 

  27. Baschnagel J, Binder K, Paul W, Laso M, Suter U, Batoulis I, Jilge W, Bürger T (1991) J Chem Phys 95: 6014

    Article  CAS  Google Scholar 

  28. Paul W, Binder K, Kremer K, Heermann DW (1991) Macromolecules 24: 6332

    Article  CAS  Google Scholar 

  29. Baschnagel J, Qin K, Paul W, Binder K (1992) Macromolecules 25: 3117

    Article  CAS  Google Scholar 

  30. Paul W, Pistoor N (1994) Macromolecules 27: 1249

    Article  CAS  Google Scholar 

  31. Zimmer KM, Linke A, Heermann DW, Batoulis J, Bürger T (1996) Macromol Theory Simul 5: 1065

    Article  CAS  Google Scholar 

  32. Tries V, Paul W, Baschnagel J, Binder K (1997) J Chem Phys 106: 738

    Article  CAS  Google Scholar 

  33. Rutledge GC, Suter UW (1991) Macromolecules 24: 1921

    Article  CAS  Google Scholar 

  34. Rutledge GC, Suter UW, Papaspyrides (1991) Macromolecules 24: 1934

    Article  CAS  Google Scholar 

  35. Flory PJ (1989) Statistical mechanics of chain molecules. Hanser, New York

    Google Scholar 

  36. Mattice WL, Suter UW (1994) Conformational theory of large molecules. John Wiley, New York

    Google Scholar 

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

    Article  CAS  Google Scholar 

  38. Wittmann HP, Kremer K (1990) Comp Phys Comm 61: 309, (1992) Comp Phys Comm 71:343

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  40. Paul W, Binder K, Heermann DW, Kremer K (1991) J Phys II (France) 1: 37

    Article  CAS  Google Scholar 

  41. Paul W, Binder K, Heermann DW, Kremer K (1991) J Chem Phys 95: 7726

    Article  CAS  Google Scholar 

  42. Wittmer J, Paul W, Binder K (1994) J Phys II (France) 4: 873

    Article  CAS  Google Scholar 

  43. Tschöp W, Kremer K, Batoulis J, Bürger T, Hahn O (1998) Acta Polymerica 49: 61

    Article  Google Scholar 

  44. Tschöp W, Kremer K, Batoulis J, Bürger T, Hahn O (1998) Acta Polymerica 49: 75

    Article  Google Scholar 

  45. Murat M, Kremer K, J Chem Phys (1998) 108, 4340

    Google Scholar 

  46. Müller-Plathe F (1997). In:Wilson S, Diercksen GHF (eds.) Problem solving in computational molecular science: molecules in different environments, NATO ASI Series B Physics. Kluwer, Dordrecht

    Google Scholar 

  47. Pèrez-Jordà JM, Becke AD (1995) Chem Phys Lett 233: 134

    Article  Google Scholar 

  48. Jørgensen P, Oddershede J, Beebe NHF (1978) J Chem Phys 68: 2527

    Article  Google Scholar 

  49. van Gisbergen SJA, Snijders JG, Baerends EJ (1995) J Chem Phys 103: 9347

    Article  Google Scholar 

  50. Stouch TR, Williams DE (1993) J Comp Chem 14: 858

    Article  CAS  Google Scholar 

  51. Koch U, Stone AJ (1996) J Chem Soc Faraday Trans 92: 1701

    Article  CAS  Google Scholar 

  52. Müller-Plathe F (1996) Mol Sim 18: 133

    Article  Google Scholar 

  53. Liu H, Müller-Plathe F, van Gunsteren WF (1995) J Am Chem Soc 117: 4363

    Article  CAS  Google Scholar 

  54. Hünenberger PH, van Gunsteren WF (1997). In: van Gunsteren WF, Weiner PK, Wilkinson AJ (eds.), Computer simulation of biomolecular systems-theoretical and experimental applications, vol 3. Escom Science Publishers, Leiden, 1997

    Google Scholar 

  55. Njo SL, van Gunsteren WF, Müller-Plathe F (1995), J Chem Phys 102: 6199

    Article  CAS  Google Scholar 

  56. Berweger CD, van Gunsteren WF, Müller-Plathe F (1995) Chem Phys Lett 232: 429

    Article  CAS  Google Scholar 

  57. Ulrich P, Scott WRP, van Gunsteren WF, Torda AE (1997) Proteins 27: 367

    Article  CAS  Google Scholar 

  58. Faller R, Schmitz H, Biermann O, Müller-Plathe F (1999) J Comp Chem 20: 1009

    Article  CAS  Google Scholar 

  59. Müller-Plathe F (1994) Braz J Phys 24: 965

    Google Scholar 

  60. Nezel T, Müller-Plathe F, Müller MD, Buser HR (1997) Chemosphere 35: 1895

    Article  CAS  Google Scholar 

  61. Röthlisberger U, Laasonen K, Klein ML (1996) J Chem Phys 104: 3692; Sprik M, Röthlisberger U, Klein ML (1997) J Phys Chem B 101:2745

    Article  Google Scholar 

  62. Müller-Plathe F (1994) Acta Polym 45: 259

    Article  Google Scholar 

  63. Neyertz S, Brown D, Thomas JD (1994) J Chem Phys 101: 10054

    Article  Google Scholar 

  64. Smith GD, Yoon DY, Jaffe RL, Colby RH, Krishnamoorti R, Fetters LJ (1996) Macro-molecules 29: 3462

    CAS  Google Scholar 

  65. Müller-Plathe F (1997) Polymer 38: 2259

    Article  Google Scholar 

  66. Müller-Plathe F, van Gunsteren WF (1994) Macromolecules 27: 6040

    Article  Google Scholar 

  67. Müller-Plathe F, Liu H, van Gunsteren WF (1995) Comput Polym Sci 5: 89

    Google Scholar 

  68. Warshel A, Levitt M (1976) J Mol Biol 103: 227

    Article  CAS  Google Scholar 

  69. Field MJ, Bash PA, Karplus M (1990) J Comp Chem 6: 700

    Article  Google Scholar 

  70. Bakowies D, Thiel W (1996) J Phys Chem 100: 10580; Bakowies D, Thiel W (1996) J Comp Chem 17:87

    Article  CAS  Google Scholar 

  71. Müller-Plathe F (1997) Adv Quant Chem 28: 82

    Google Scholar 

  72. Liu H, Müller-Plathe F, van Gunsteren WF (1996) Chem Eur J 2: 191

    Article  CAS  Google Scholar 

  73. Liu H, Müller-Plathe F, van Gunsteren WF (1996) J Mol Biol 261: 454

    Article  CAS  Google Scholar 

  74. Berweger CD, van Gunsteren WF, Müller-Plathe F (1997), J Comp Chem 18: 1484

    Article  CAS  Google Scholar 

  75. Berweger CD, van Gunsteren WF, Müller-Plathe F,J (1998) Chem Phys, 108: 8773; Berweger CD, van Gunsteren WF, Müller-Plathe F (1999) Angew Chem Int Ed 38: 2609; Berweger CD, van Gunsteren WF, Müller-Plathe F (1999) J Chem Phys 111: 8987

    Article  CAS  Google Scholar 

  76. Waldeck DH (1991) Chem Rev 91: 415

    Article  CAS  Google Scholar 

  77. Chen W, Hase WL, Schlegel HB (1994) Chem Phys Lett 228: 436

    Article  CAS  Google Scholar 

  78. Hartke B, Carter EA (1992) J Chem Phys 97: 6569

    Article  CAS  Google Scholar 

  79. Tuckerman M, Laasonen K, Sprik M, Parrinello M (1995) J Chem Phys 103: 150

    Article  CAS  Google Scholar 

  80. Nusterer E, Blöchl PE, Schwarz K (1996) Angew Chem 108: 187

    Article  Google Scholar 

  81. Röthlisberger U, Sprik M, Klein M (1998) J Chem Soc Faraday Trans 94: 501

    Article  Google Scholar 

  82. Montanari B, Jones RO (1997) Chem Phys Lett 272: 347

    Article  CAS  Google Scholar 

  83. Meirovitch HJ (1982) J Phys A 15: L735

    Article  CAS  Google Scholar 

  84. Theodorou DN, Suter UW (1985) Macromolecules 18: 1206

    Article  CAS  Google Scholar 

  85. Theodorou DN, Suter UW (1985) Macromolecules 18: 1467

    Article  CAS  Google Scholar 

  86. McKechnie JI, Brown D, Clarke JH (1992) Macromolecules 25: 1562

    Article  CAS  Google Scholar 

  87. Zimmer KM, Heermann DW (1995) J Comput-Aided Mater Des (1995) 2: 1

    Article  CAS  Google Scholar 

  88. Gusev AA, Zehnder MM, Suter UW (1994) Macromolecules 27: 615

    Article  CAS  Google Scholar 

  89. Kotelyanskii M, Wagner NJ, Paulaitis ME (1996) Macromolecules 29: 8497

    Article  CAS  Google Scholar 

  90. Gusev AA, Suter UW (1991) Phys Rev A 43: 6488

    Article  CAS  Google Scholar 

  91. Müller-Plathe F (1991) Macromolecules 24: 6475

    Article  Google Scholar 

  92. Sok RM, Berendsen HJ, van Gunsteren WF (1992) J Chem Phys 96: 4699

    Article  CAS  Google Scholar 

  93. Müller-Plathe F, Rogers SC, van Gunsteren WF (1992) Chem Phys Lett 199: 237

    Article  Google Scholar 

  94. Pant PV, Boyd RH (1993) Macromolecules 26: 679

    Article  CAS  Google Scholar 

  95. Gusev AA, Arizzi S, Suter UW, Moll DJ (1993) J Chem Phys 99: 2221

    Article  CAS  Google Scholar 

  96. Gusev AA, Suter UW (1993) J Chem Phys 99: 2228

    Article  CAS  Google Scholar 

  97. Gusev AA, Suter UW, Moll DJ (1995) Macromolecules 28: 2582

    Article  CAS  Google Scholar 

  98. Knopp B, Suter UW, Gusev AA (1997) Macromolecules 30: 6107

    Article  CAS  Google Scholar 

  99. Knopp B, Suter UW (1997) Macromolecules 30: 6114

    Article  CAS  Google Scholar 

  100. de Gennes PG (1979) Scaling concepts in polymer physics. Cornell University, Ithaca

    Google Scholar 

  101. Kleinert H (1990) Path integrals in quantum mechanics, statistics and polymer physics. World Scientific, Singapore

    Google Scholar 

  102. Santos S (1998) Dissertation ETH Nr. 12941; Santos S, Suter UW, in preparation

    Google Scholar 

  103. Porod G (1949) Monatsh. Chem 80: 251

    Article  CAS  Google Scholar 

  104. Lifschitz EM, Landau LD (1986) Course of theoretical physics, vol 5. Pergamon, London

    Google Scholar 

  105. Edwards SF (1970) Discuss. Faraday Soc. 49: 43

    Article  Google Scholar 

  106. Freed KF (1971) J Chem Phys 54: 1453

    Article  CAS  Google Scholar 

  107. Bawendi MG, Freed KF (1985) J Chem Phys 83: 2491

    Article  CAS  Google Scholar 

  108. Mortenson ME (1985) Geometric modelling, John Wiley, New York

    Google Scholar 

  109. Metropolis N, Rosenbluth AW, Rosenbluth AH, Teller AH, Teller E (1953) J Chem Phys 21: 1087

    Article  CAS  Google Scholar 

  110. Kirkpatrick S, Gelat CD, Vecchi MP (1983) Science 220: 671

    Article  Google Scholar 

  111. Binder K (1987) Applications of the Monte Carlo method in statistical physics. In: Topics in Current Physics, Springer, Berlin

    Google Scholar 

  112. Binder K, Heermann DW (1988) Monte Carlo simulation in statistical physics. In: Series in Solid-State Sciences, Springer Berlin

    Google Scholar 

  113. Aarts E, Korst J (1989) Simulated annealing and Boltzmann machines, John Wiley, England

    Google Scholar 

  114. Geman S, Geman D (1984) IEEE Trans Patt Anal Mach Intell 6: 721

    Google Scholar 

  115. Ingber L (1989) Math Comp Modelling 12: 967

    Article  Google Scholar 

  116. Ingber L, Rosen B (1992) Math Comp Modelling 16: 87

    Article  Google Scholar 

  117. Parks GT (1990) Nuclear Technology 89: 233

    CAS  Google Scholar 

  118. Care CM (1996) J Phys A: Math Gen 29: L505

    Article  Google Scholar 

  119. Müller M, Santos S, Nievergelt J, Suter UW, J Chem Phys, in print

    Google Scholar 

  120. Criven GM, Havel TF (1988) Distance geometry and molecular conformation, Research Studies Press Ltd, Taunton

    Google Scholar 

  121. Wako H, Scheraga HA (1982) J Protein Chem 1: 85

    Article  CAS  Google Scholar 

  122. Havel TF, Wuthrich K (1984) Bull Math Biol 46: 281

    Google Scholar 

  123. Billeter M, Havel TF, Wuthrich K (1986) J Comp Chem 8: 132

    Article  Google Scholar 

  124. Go N, Scheraga HA (1970) Macromolecules 3: 178

    Article  CAS  Google Scholar 

  125. Flory PJ (1974) Macromolecules 7: 381

    Article  CAS  Google Scholar 

  126. Kitao A, Go NJ (1991) J Comput Chem 12: 359

    Article  CAS  Google Scholar 

  127. Gray CG, Gubbins KE (1984) Theory of molecular fluids, vol 1. Clarendon Press, Oxford

    Google Scholar 

  128. Rehahn M, Mattice WL, Suter UW (1997) Rotational isomeric state models in macromolecular systems. In: Advances in Polymer Science, Springer, Berlin

    Google Scholar 

  129. Tomaselli M, Robyr P, Meier BH, Grob-Pisano C, Ernst RR, Suter UW (1996) Mol Phys 89: 1663

    Article  CAS  Google Scholar 

  130. Tomaselli M, Zehnder MM, Robyr P, Grob-Pisano C, Ernst RR, Suter UW (1997) Macromolecules 30: 3579

    Article  CAS  Google Scholar 

  131. Santos S, Millier M, Nievergelt J, Suter UW, J Chem Phys, in print

    Google Scholar 

  132. Lai M (1969) Mol Phys 17: 57

    Article  Google Scholar 

  133. Bishop M, Ceperley D, Frisch HL, Kalos MH (1982) J Chem Phys 76: 1557

    Article  CAS  Google Scholar 

  134. Vacatello M, Avitabile G, Corradini P, Tuzi A (1979) Conv Ital Sci Macromol 4: 135

    Google Scholar 

  135. Madras N, Sokal AD (1988) J Stat Phys 50: 109

    Article  Google Scholar 

  136. Wittmann HP, Kremer K, Binder K (1988) J Chem Phys 96: 6291

    Article  Google Scholar 

  137. Boyd RH (1989) Macromolecules 22: 2477

    Article  CAS  Google Scholar 

  138. Siepman JI (1990) Mol Phys 70: 1145

    Article  Google Scholar 

  139. Frenkel D, Mooij GCAM, Smit B (1991) J Phys Condens Matter 3: 3053

    Google Scholar 

  140. Siepman JI, Frenkel D (1992) Mol Phys 75: 59

    Article  Google Scholar 

  141. Almarza NG, Enciso E, Bermejo FJ (1992) J Chem Phys 96: 4625

    Article  CAS  Google Scholar 

  142. de Pablo JJ, Laso M, Suter UW (1992) J Chem Phys 96: 2395

    Article  Google Scholar 

  143. Go N, Scheraga HA (1976) Macromolecules 9: 535

    Article  CAS  Google Scholar 

  144. Dodd LR, Boone TD, Theodorou DN (1993) Mol Phys 78: 961

    Article  CAS  Google Scholar 

  145. Leontidis E, de Pablo JJ, Laso M, Suter UW (1994) Atomistic modelling of physical properties. In: Advances in Polymer Science, Springer, Berlin

    Google Scholar 

  146. Ryckaert JP, Bellemans A (1975) Chem Phys Let 30: 123

    Article  CAS  Google Scholar 

  147. Abe A, Jernigan RL, Flory PJ (1966) J Am Chem Soc 88: 631

    Article  CAS  Google Scholar 

  148. Doruker P, Mattice WL (1997) Macromolecules 30: 5520

    Article  CAS  Google Scholar 

  149. Smith GD, Yoon DY, Jaffe RL (1995) Macromolecules 28: 5397

    Google Scholar 

  150. Paul W, Yoon DY, Smith GD (1995) J Chem Phys 103: 1702

    Article  CAS  Google Scholar 

  151. Skolnick J, Kolinski A (1991) J Mol Biol 221: 499

    Article  CAS  Google Scholar 

  152. Kolinski A, Skolnick J (1992) J Chem Phys 97: 9412

    Article  CAS  Google Scholar 

  153. Kolinski A, Godzik A, Skolnick J (1993) J Chem Phys 98: 7420

    Article  CAS  Google Scholar 

  154. Godzik A, Kolinski A, Skolnick J (1993) J Comput Chem 14: 1194

    Article  CAS  Google Scholar 

  155. Rapold RF, Mattice WL (1995) J Chem Soc Faraday Trans 91: 2435

    Article  CAS  Google Scholar 

  156. Raghunathan G, Jernigan RL (1997) Protein Science 6: 2072

    Article  CAS  Google Scholar 

  157. Rapold RF, Mattice WL (1996) Macromolecules 29: 2457

    Article  CAS  Google Scholar 

  158. Doruker P, Rapold RF, Mattice WL (1996) J Chem Phys 104: 8742

    Article  CAS  Google Scholar 

  159. Bahar I, Cho J, Doruker P, Erman B, Haliloglu T, Kim EG, Mattice WL, Monnerie L, Rapold RF (1997) Trends Polym Sci (Cambridge, UK) 5: 155

    CAS  Google Scholar 

  160. Haliloglu T, Mattice WL (1998) J Chem Phys 108: 6989

    Article  CAS  Google Scholar 

  161. Suter UW, Pucci S, Pino P (1975) J Am Chem Soc. 97: 1018

    Article  CAS  Google Scholar 

  162. Haliloglu T, Cho J, Mattice WL (1998) Macromol Theory Simul 7: 613

    Article  CAS  Google Scholar 

  163. Haliloglu T, Mattice WL (1999) J Chem Phys 111: 4327

    Article  CAS  Google Scholar 

  164. Post CB, Zimm BH (1979) Biopolymers 18: 1487

    Article  CAS  Google Scholar 

  165. Cho J, Mattice WL (1997) Macromolecules 30: 637

    Article  CAS  Google Scholar 

  166. Hirschfelder JO, Curtiss CB, Bird RB (1954) Molecular theory of gases and liquids. John Wiley, New York

    Google Scholar 

  167. Doruker P, Mattice WL (1998) Macromolecules 31: 1418

    Article  CAS  Google Scholar 

  168. van Krevlan DW (1990) Properties of polymers. Elsevier Science, Amsterdam, The Netherlands

    Google Scholar 

  169. Bicerano J (1993) Prediction of polymer properties. Marcel Dekker, Inc, p 117

    Google Scholar 

  170. Smith GD, Yoon DY, Zhu W, Ediger ME (1994) Macromolecules 27: 5563

    Article  CAS  Google Scholar 

  171. Honnell KG, McCoy JD, Curro JG, Schweizer KS, Narten AH, Habenschuss A (1991) J Chem Phys 94: 4659

    Article  CAS  Google Scholar 

  172. Doruker P, Mattice WL (1998) Macromol Symp 133: 47

    CAS  Google Scholar 

  173. Paul W, Smith GD, Yoon DY (1997) Macromolecules 30: 7772

    Article  CAS  Google Scholar 

  174. von Meerwall ED, Beckman S, Jang JH, Mattice WL (1998) J Chem Phys 108: 4299

    Article  Google Scholar 

  175. Ozisik R, Mattice WL, work in progress

    Google Scholar 

  176. Mattice WL (1976) Macromolecules 8: 48

    Article  Google Scholar 

  177. Misra S, Fleming PD, Mattice WL (1995) J Comput-Aided Mater Des 2: 101

    Article  CAS  Google Scholar 

  178. Jang JH, Mattice WL (1998) Polym Commun 40: 1911

    Google Scholar 

  179. Wilkes CE, Folt VL, Krimm S (1973) Macromolecules 6: 235

    Article  CAS  Google Scholar 

  180. Paul W (1992) AIP Conf Proc 256: 145

    Article  CAS  Google Scholar 

  181. Paul W, Binder K, Batoulis I, Pittel B, Sommer KH (1993) Macromol Chem, Macromol Symp 65: 1

    Google Scholar 

  182. Kremer K, Grest GS (1990) J Chem Phys 92: 5057

    Article  CAS  Google Scholar 

  183. Pearson DS, Ver Strate G, von Meerwall E, Schilling FC (1987) Macromolecules 20: 1133

    Article  CAS  Google Scholar 

  184. des Cloizeaux J (1993) J Phys I (Paris) 3: 1523

    Google Scholar 

  185. de Gennes PG (1967) Physics (NY) 3: 97

    Google Scholar 

  186. Richter D, Butera R, Fetters LJ, Huang JS, Farago B, Ewen B (1992) Macromolecules 25: 6156

    Article  CAS  Google Scholar 

  187. Rigby DJ, Roe RJ (1987) J Chem Phys 87: 7285

    Article  CAS  Google Scholar 

  188. Smith GD, Yoon DY (1994) J Chem Phys 100: 649

    Article  CAS  Google Scholar 

  189. Tries V (1996) Dissertation, Johannes-Gutenberg Universität Mainz, unpublished, Baschnagel J, Paul W, Tries V, Binder K (1998) Macromolecules 31: 3856

    Google Scholar 

  190. Eilhard J (1996) Untersuchungen zur Struktur und Dynamik von Polykondensaten, Jül-Bericht, Jülich; Eilhard J, Zirkel A, Tschöp W, Hahn O, Kremer K, Scharpf O, Richter D, Buchenau U (1999) J Chem Phys 110:1819

    Google Scholar 

  191. Final report of the BMFT project No 03M4038 (1992) “Theoretisch-experimentelle Struktur-Eigenschaftskorrelation von Polykondensaten” (unpublished); Sommer K, Batoulis J, Jilge W, Morbitzer L, Pittel B, Plaetschke R, Reuter K, Timmermann R, Binder K, Paul W, Gentile FT, Heumann DW, Kremer K, Laso M, Suter UW, Ludovice PJ (1991) Adv Materials 3:590

    Google Scholar 

  192. Vogel H (1921) Phys Z 22: 642; Fulcher GS (1925) J Am Ceram Soc 8:339

    Google Scholar 

  193. Wall FT, Mandel F (1975) J Chem Phys 63: 4592

    Article  CAS  Google Scholar 

  194. Wolfgardt M, Baschnagel J, Binder K (1995) J Phys II (France) 5: 1035

    Article  CAS  Google Scholar 

  195. Pearson DS, Fetters LJ, Graessley WW, ver Strate G, von Meerwall E (1994) Macromolecules 27: 711

    Article  CAS  Google Scholar 

  196. Wolfgardt M, Binder K (1996) Macromol Theory Simul 5: 699

    Article  CAS  Google Scholar 

  197. Verlet L (1967) Phys Rev 165: 98

    Article  Google Scholar 

  198. Sears VF (1984) Thermalneutron scattering lengths and cross-sections for condensed matter research. Chalk River Nuclear Laboratories, Chalk River

    Google Scholar 

  199. Suter UW cited in Ref. 183

    Article  Google Scholar 

  200. Tschöp W, Ph. D Thesis, Univ of Bonn (1998)

    Google Scholar 

  201. Turner MJ, Clough RW, Martin HC, Topp LJ (1956) J Aeron Sci 23: 805

    Google Scholar 

  202. Courant R (1943) Bull Am Math Soc 49: 1

    Article  Google Scholar 

  203. Drugan WJ, Willies JR (1996) J Mech Phys Solids 44: 497

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

  205. Gusev AA, Hine PJ, Ward IM, Composite Sci Tech, in print

    Google Scholar 

  206. Adams DF, Tsai SW (1969) J Compos Mater 3: 368

    Article  Google Scholar 

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Authors and Affiliations

  1. Institut fur Physik, Johannes-Gutenberg Universität Mainz, D-55099, Mainz, Staudinger Weg 7, Germany

    Jörg Baschnagel, Kurt Binder, Wolfgang Paul & Volker Tries

  2. Institute of Polymer Science, The University of Akron, Akron, Ohio, 44325-3909, USA

    Pemra Doruker & Wayne L. Mattice

  3. Department of Materials, Institute of Polymers, ETH, CH-8092, Zürich, Switzerland

    Andrei A. Gusev, Serge Santos & Ulrich W. Suter

  4. Max-Planck-Institut fur Polymerforschung, D-55021, Mainz, Germany

    Oliver Hahn, Kurt Kremer, Florian Müller-Plathe & Michael Murat

  5. Soreq Nuclear Research Center, Yavne, 81800, Israel

    Michael Murat

  6. Institut Charles Sadron, 6rue Boussingault, 67083, Strasbourg, France

    Jörg Baschnagel

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  1. Jörg Baschnagel
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  2. Kurt Binder
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  4. Andrei A. Gusev
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  5. Oliver Hahn
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  6. Kurt Kremer
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  7. Wayne L. Mattice
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  9. Michael Murat
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  10. Wolfgang Paul
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  11. Serge Santos
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  12. Ulrich W. Suter
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  13. Volker Tries
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© 2000 Springer-Verlag Berlin Heidelberg

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Baschnagel, J. et al. (2000). Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives. In: Viscoelasticity, Atomistic Models, Statistical Chemistry. Advances in Polymer Science, vol 152. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-46778-5_2

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  • DOI: https://doi.org/10.1007/3-540-46778-5_2

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  • Print ISBN: 978-3-540-66735-3

  • Online ISBN: 978-3-540-46778-6

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