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).
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Cohen MH, Turnbull DJ (1959) J Chem Phys 31: 1164
Fujita H (1961) Fortschr Hochpolym Forsch 3: 1
Stern SA, Fang SM, Frisch HL (1972) Polym Sci A2 10: 201
Vrentas JS (1977) J Polym Phys Ed 15: 403
Vrentas JS, Duda JL (1978) J Appl Poly Sci 22: 2325
Shah VM, Stern SA, Ludovice PL (1989) Macromolecules 22: 4660
Binder K (ed) (1979) Monte Carlo methods in statistical physics, Springer, Berlin
Ciccotti G, Hoover WG (eds) (1986) Molecular dynamics simulations of statistical mechanical systems. North-Holland, Amsterdam
Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Clarendon Press, Oxford
Binder K (ed) (1992) Monte Carlo methods in condensed matter physics. Springer, Berlin Heidelberg New York
Allen MP, Tildesley DJ (ed) (1993) Computer simulation in chemical physics. Kluwer, Dordrecht
Binder K (ed) (1995) Monte Carlo and molecular dynamics simulations in polymer science. Oxford University Press, Oxford
Binder K, Ciccotti G (eds) (1996) Monte Carlo and molecular dynamics of condensed matter. Società Italiana di Fisica, Bologna
Frenkel D, Smit B (1996) Understanding molecular simulation: from algorithms to applications. Academic Press, New York
Kremer, K In: Binder K, Ciccotti G (eds) (1996) Monte Carlo and molecular dynamics of condensed matter. Società Italiana di Fisica, ologna
Kremer K, Binder K (1988) Comput Phys Repts 7: 259
Binder K (1991) Macromol Chem:Macromol Symp 50: 1
Binder K (1992) In: Bicerano J (ed) Computational modeling of polymers. Marcel Dekker, New York, p 221
Kremer K (1993) In: Allen MP, Tildesley DJ (ed) (1993) Computer simulation in chemical physics. Kluwer, Dordrecht
Binder K, Paul W (1997) J Polym Sci B 35: 1
Rouse PE (1953) J Chem Phys 21: 1272
Doi M, Edwards S (1986) Theory of polymer dynamics. Clarendon Press, Oxford
de Gennes PG (1971) J Chem Phys 69: 572
Ferry, JD (1980) Viscoelastic properties of polymers. John Wiley, New York
McKenna, GB (1990) In: Booth C, Price C (eds) Comprehensive polymer science, vol 2, Polymer Properties. Pergamon, Oxford, p 311
Roe RJ (1991) Computer simulation of polymers. Prentice Hall, NY
Baschnagel J, Binder K, Paul W, Laso M, Suter U, Batoulis I, Jilge W, Bürger T (1991) J Chem Phys 95: 6014
Paul W, Binder K, Kremer K, Heermann DW (1991) Macromolecules 24: 6332
Baschnagel J, Qin K, Paul W, Binder K (1992) Macromolecules 25: 3117
Paul W, Pistoor N (1994) Macromolecules 27: 1249
Zimmer KM, Linke A, Heermann DW, Batoulis J, Bürger T (1996) Macromol Theory Simul 5: 1065
Tries V, Paul W, Baschnagel J, Binder K (1997) J Chem Phys 106: 738
Rutledge GC, Suter UW (1991) Macromolecules 24: 1921
Rutledge GC, Suter UW, Papaspyrides (1991) Macromolecules 24: 1934
Flory PJ (1989) Statistical mechanics of chain molecules. Hanser, New York
Mattice WL, Suter UW (1994) Conformational theory of large molecules. John Wiley, New York
Carmesin I, Kremer K (1988) Macromolecules 21: 2819
Wittmann HP, Kremer K (1990) Comp Phys Comm 61: 309, (1992) Comp Phys Comm 71:343
Deutsch HP, Binder K (1991) J Chem Phys 94: 2294
Paul W, Binder K, Heermann DW, Kremer K (1991) J Phys II (France) 1: 37
Paul W, Binder K, Heermann DW, Kremer K (1991) J Chem Phys 95: 7726
Wittmer J, Paul W, Binder K (1994) J Phys II (France) 4: 873
Tschöp W, Kremer K, Batoulis J, Bürger T, Hahn O (1998) Acta Polymerica 49: 61
Tschöp W, Kremer K, Batoulis J, Bürger T, Hahn O (1998) Acta Polymerica 49: 75
Murat M, Kremer K, J Chem Phys (1998) 108, 4340
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
Pèrez-Jordà JM, Becke AD (1995) Chem Phys Lett 233: 134
Jørgensen P, Oddershede J, Beebe NHF (1978) J Chem Phys 68: 2527
van Gisbergen SJA, Snijders JG, Baerends EJ (1995) J Chem Phys 103: 9347
Stouch TR, Williams DE (1993) J Comp Chem 14: 858
Koch U, Stone AJ (1996) J Chem Soc Faraday Trans 92: 1701
Müller-Plathe F (1996) Mol Sim 18: 133
Liu H, Müller-Plathe F, van Gunsteren WF (1995) J Am Chem Soc 117: 4363
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
Njo SL, van Gunsteren WF, Müller-Plathe F (1995), J Chem Phys 102: 6199
Berweger CD, van Gunsteren WF, Müller-Plathe F (1995) Chem Phys Lett 232: 429
Ulrich P, Scott WRP, van Gunsteren WF, Torda AE (1997) Proteins 27: 367
Faller R, Schmitz H, Biermann O, Müller-Plathe F (1999) J Comp Chem 20: 1009
Müller-Plathe F (1994) Braz J Phys 24: 965
Nezel T, Müller-Plathe F, Müller MD, Buser HR (1997) Chemosphere 35: 1895
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
Müller-Plathe F (1994) Acta Polym 45: 259
Neyertz S, Brown D, Thomas JD (1994) J Chem Phys 101: 10054
Smith GD, Yoon DY, Jaffe RL, Colby RH, Krishnamoorti R, Fetters LJ (1996) Macro-molecules 29: 3462
Müller-Plathe F (1997) Polymer 38: 2259
Müller-Plathe F, van Gunsteren WF (1994) Macromolecules 27: 6040
Müller-Plathe F, Liu H, van Gunsteren WF (1995) Comput Polym Sci 5: 89
Warshel A, Levitt M (1976) J Mol Biol 103: 227
Field MJ, Bash PA, Karplus M (1990) J Comp Chem 6: 700
Bakowies D, Thiel W (1996) J Phys Chem 100: 10580; Bakowies D, Thiel W (1996) J Comp Chem 17:87
Müller-Plathe F (1997) Adv Quant Chem 28: 82
Liu H, Müller-Plathe F, van Gunsteren WF (1996) Chem Eur J 2: 191
Liu H, Müller-Plathe F, van Gunsteren WF (1996) J Mol Biol 261: 454
Berweger CD, van Gunsteren WF, Müller-Plathe F (1997), J Comp Chem 18: 1484
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
Waldeck DH (1991) Chem Rev 91: 415
Chen W, Hase WL, Schlegel HB (1994) Chem Phys Lett 228: 436
Hartke B, Carter EA (1992) J Chem Phys 97: 6569
Tuckerman M, Laasonen K, Sprik M, Parrinello M (1995) J Chem Phys 103: 150
Nusterer E, Blöchl PE, Schwarz K (1996) Angew Chem 108: 187
Röthlisberger U, Sprik M, Klein M (1998) J Chem Soc Faraday Trans 94: 501
Montanari B, Jones RO (1997) Chem Phys Lett 272: 347
Meirovitch HJ (1982) J Phys A 15: L735
Theodorou DN, Suter UW (1985) Macromolecules 18: 1206
Theodorou DN, Suter UW (1985) Macromolecules 18: 1467
McKechnie JI, Brown D, Clarke JH (1992) Macromolecules 25: 1562
Zimmer KM, Heermann DW (1995) J Comput-Aided Mater Des (1995) 2: 1
Gusev AA, Zehnder MM, Suter UW (1994) Macromolecules 27: 615
Kotelyanskii M, Wagner NJ, Paulaitis ME (1996) Macromolecules 29: 8497
Gusev AA, Suter UW (1991) Phys Rev A 43: 6488
Müller-Plathe F (1991) Macromolecules 24: 6475
Sok RM, Berendsen HJ, van Gunsteren WF (1992) J Chem Phys 96: 4699
Müller-Plathe F, Rogers SC, van Gunsteren WF (1992) Chem Phys Lett 199: 237
Pant PV, Boyd RH (1993) Macromolecules 26: 679
Gusev AA, Arizzi S, Suter UW, Moll DJ (1993) J Chem Phys 99: 2221
Gusev AA, Suter UW (1993) J Chem Phys 99: 2228
Gusev AA, Suter UW, Moll DJ (1995) Macromolecules 28: 2582
Knopp B, Suter UW, Gusev AA (1997) Macromolecules 30: 6107
Knopp B, Suter UW (1997) Macromolecules 30: 6114
de Gennes PG (1979) Scaling concepts in polymer physics. Cornell University, Ithaca
Kleinert H (1990) Path integrals in quantum mechanics, statistics and polymer physics. World Scientific, Singapore
Santos S (1998) Dissertation ETH Nr. 12941; Santos S, Suter UW, in preparation
Porod G (1949) Monatsh. Chem 80: 251
Lifschitz EM, Landau LD (1986) Course of theoretical physics, vol 5. Pergamon, London
Edwards SF (1970) Discuss. Faraday Soc. 49: 43
Freed KF (1971) J Chem Phys 54: 1453
Bawendi MG, Freed KF (1985) J Chem Phys 83: 2491
Mortenson ME (1985) Geometric modelling, John Wiley, New York
Metropolis N, Rosenbluth AW, Rosenbluth AH, Teller AH, Teller E (1953) J Chem Phys 21: 1087
Kirkpatrick S, Gelat CD, Vecchi MP (1983) Science 220: 671
Binder K (1987) Applications of the Monte Carlo method in statistical physics. In: Topics in Current Physics, Springer, Berlin
Binder K, Heermann DW (1988) Monte Carlo simulation in statistical physics. In: Series in Solid-State Sciences, Springer Berlin
Aarts E, Korst J (1989) Simulated annealing and Boltzmann machines, John Wiley, England
Geman S, Geman D (1984) IEEE Trans Patt Anal Mach Intell 6: 721
Ingber L (1989) Math Comp Modelling 12: 967
Ingber L, Rosen B (1992) Math Comp Modelling 16: 87
Parks GT (1990) Nuclear Technology 89: 233
Care CM (1996) J Phys A: Math Gen 29: L505
Müller M, Santos S, Nievergelt J, Suter UW, J Chem Phys, in print
Criven GM, Havel TF (1988) Distance geometry and molecular conformation, Research Studies Press Ltd, Taunton
Wako H, Scheraga HA (1982) J Protein Chem 1: 85
Havel TF, Wuthrich K (1984) Bull Math Biol 46: 281
Billeter M, Havel TF, Wuthrich K (1986) J Comp Chem 8: 132
Go N, Scheraga HA (1970) Macromolecules 3: 178
Flory PJ (1974) Macromolecules 7: 381
Kitao A, Go NJ (1991) J Comput Chem 12: 359
Gray CG, Gubbins KE (1984) Theory of molecular fluids, vol 1. Clarendon Press, Oxford
Rehahn M, Mattice WL, Suter UW (1997) Rotational isomeric state models in macromolecular systems. In: Advances in Polymer Science, Springer, Berlin
Tomaselli M, Robyr P, Meier BH, Grob-Pisano C, Ernst RR, Suter UW (1996) Mol Phys 89: 1663
Tomaselli M, Zehnder MM, Robyr P, Grob-Pisano C, Ernst RR, Suter UW (1997) Macromolecules 30: 3579
Santos S, Millier M, Nievergelt J, Suter UW, J Chem Phys, in print
Lai M (1969) Mol Phys 17: 57
Bishop M, Ceperley D, Frisch HL, Kalos MH (1982) J Chem Phys 76: 1557
Vacatello M, Avitabile G, Corradini P, Tuzi A (1979) Conv Ital Sci Macromol 4: 135
Madras N, Sokal AD (1988) J Stat Phys 50: 109
Wittmann HP, Kremer K, Binder K (1988) J Chem Phys 96: 6291
Boyd RH (1989) Macromolecules 22: 2477
Siepman JI (1990) Mol Phys 70: 1145
Frenkel D, Mooij GCAM, Smit B (1991) J Phys Condens Matter 3: 3053
Siepman JI, Frenkel D (1992) Mol Phys 75: 59
Almarza NG, Enciso E, Bermejo FJ (1992) J Chem Phys 96: 4625
de Pablo JJ, Laso M, Suter UW (1992) J Chem Phys 96: 2395
Go N, Scheraga HA (1976) Macromolecules 9: 535
Dodd LR, Boone TD, Theodorou DN (1993) Mol Phys 78: 961
Leontidis E, de Pablo JJ, Laso M, Suter UW (1994) Atomistic modelling of physical properties. In: Advances in Polymer Science, Springer, Berlin
Ryckaert JP, Bellemans A (1975) Chem Phys Let 30: 123
Abe A, Jernigan RL, Flory PJ (1966) J Am Chem Soc 88: 631
Doruker P, Mattice WL (1997) Macromolecules 30: 5520
Smith GD, Yoon DY, Jaffe RL (1995) Macromolecules 28: 5397
Paul W, Yoon DY, Smith GD (1995) J Chem Phys 103: 1702
Skolnick J, Kolinski A (1991) J Mol Biol 221: 499
Kolinski A, Skolnick J (1992) J Chem Phys 97: 9412
Kolinski A, Godzik A, Skolnick J (1993) J Chem Phys 98: 7420
Godzik A, Kolinski A, Skolnick J (1993) J Comput Chem 14: 1194
Rapold RF, Mattice WL (1995) J Chem Soc Faraday Trans 91: 2435
Raghunathan G, Jernigan RL (1997) Protein Science 6: 2072
Rapold RF, Mattice WL (1996) Macromolecules 29: 2457
Doruker P, Rapold RF, Mattice WL (1996) J Chem Phys 104: 8742
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
Haliloglu T, Mattice WL (1998) J Chem Phys 108: 6989
Suter UW, Pucci S, Pino P (1975) J Am Chem Soc. 97: 1018
Haliloglu T, Cho J, Mattice WL (1998) Macromol Theory Simul 7: 613
Haliloglu T, Mattice WL (1999) J Chem Phys 111: 4327
Post CB, Zimm BH (1979) Biopolymers 18: 1487
Cho J, Mattice WL (1997) Macromolecules 30: 637
Hirschfelder JO, Curtiss CB, Bird RB (1954) Molecular theory of gases and liquids. John Wiley, New York
Doruker P, Mattice WL (1998) Macromolecules 31: 1418
van Krevlan DW (1990) Properties of polymers. Elsevier Science, Amsterdam, The Netherlands
Bicerano J (1993) Prediction of polymer properties. Marcel Dekker, Inc, p 117
Smith GD, Yoon DY, Zhu W, Ediger ME (1994) Macromolecules 27: 5563
Honnell KG, McCoy JD, Curro JG, Schweizer KS, Narten AH, Habenschuss A (1991) J Chem Phys 94: 4659
Doruker P, Mattice WL (1998) Macromol Symp 133: 47
Paul W, Smith GD, Yoon DY (1997) Macromolecules 30: 7772
von Meerwall ED, Beckman S, Jang JH, Mattice WL (1998) J Chem Phys 108: 4299
Ozisik R, Mattice WL, work in progress
Mattice WL (1976) Macromolecules 8: 48
Misra S, Fleming PD, Mattice WL (1995) J Comput-Aided Mater Des 2: 101
Jang JH, Mattice WL (1998) Polym Commun 40: 1911
Wilkes CE, Folt VL, Krimm S (1973) Macromolecules 6: 235
Paul W (1992) AIP Conf Proc 256: 145
Paul W, Binder K, Batoulis I, Pittel B, Sommer KH (1993) Macromol Chem, Macromol Symp 65: 1
Kremer K, Grest GS (1990) J Chem Phys 92: 5057
Pearson DS, Ver Strate G, von Meerwall E, Schilling FC (1987) Macromolecules 20: 1133
des Cloizeaux J (1993) J Phys I (Paris) 3: 1523
de Gennes PG (1967) Physics (NY) 3: 97
Richter D, Butera R, Fetters LJ, Huang JS, Farago B, Ewen B (1992) Macromolecules 25: 6156
Rigby DJ, Roe RJ (1987) J Chem Phys 87: 7285
Smith GD, Yoon DY (1994) J Chem Phys 100: 649
Tries V (1996) Dissertation, Johannes-Gutenberg Universität Mainz, unpublished, Baschnagel J, Paul W, Tries V, Binder K (1998) Macromolecules 31: 3856
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
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
Vogel H (1921) Phys Z 22: 642; Fulcher GS (1925) J Am Ceram Soc 8:339
Wall FT, Mandel F (1975) J Chem Phys 63: 4592
Wolfgardt M, Baschnagel J, Binder K (1995) J Phys II (France) 5: 1035
Pearson DS, Fetters LJ, Graessley WW, ver Strate G, von Meerwall E (1994) Macromolecules 27: 711
Wolfgardt M, Binder K (1996) Macromol Theory Simul 5: 699
Verlet L (1967) Phys Rev 165: 98
Sears VF (1984) Thermalneutron scattering lengths and cross-sections for condensed matter research. Chalk River Nuclear Laboratories, Chalk River
Suter UW cited in Ref. 183
Tschöp W, Ph. D Thesis, Univ of Bonn (1998)
Turner MJ, Clough RW, Martin HC, Topp LJ (1956) J Aeron Sci 23: 805
Courant R (1943) Bull Am Math Soc 49: 1
Drugan WJ, Willies JR (1996) J Mech Phys Solids 44: 497
Gusev AA (1997) J Mech Phys Solids 45: 1449
Gusev AA, Hine PJ, Ward IM, Composite Sci Tech, in print
Adams DF, Tsai SW (1969) J Compos Mater 3: 368
Author information
Authors and Affiliations
Rights and permissions
Copyright information
© 2000 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
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
Download citation
DOI: https://doi.org/10.1007/3-540-46778-5_2
Received:
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-66735-3
Online ISBN: 978-3-540-46778-6
eBook Packages: Springer Book Archive