Abstract
The molecular mechanism of polymer crystallization is one of the most difficult problems and has defied innumerable efforts to understand the process over the last fifty years in spite of its great importance both from the academic and the industrial point of view. We have been studying this historical problem by use of the molecular dynamics simulation method. In this chapter of the book, we review our recent work on the crystal growth of polymers with special focus on polymer behavior at the crystal surface, either at crystal-vapor or crystal-melt interfaces. Our starting molecular model is a bead-spring chain, or a wormlike chain, made of methylene-like united atoms; the zigzag structure of polymethylene is here neglected in order to accelerate crystallization. We proceed with stepwise revisions of the model toward the realistic modeling of polymer crystallization from the dense melt. We start our discussion with the crystallization of polymers on a two-dimensional surface, which is a model of the chain strongly adsorbed on the growth surface. Then we treat the three-dimensional process of crystallization of a single chain from a vapor phase: the adsorption to and the ordering on the growth substrate. Lastly, polymer crystallization from the dense melt is investigated. We also report on fiber formation from a highly oriented amorphous state. Various important issues concerning the molecular mechanism of polymer crystallization are discussed in the light of findings from our direct molecular simulations.
This is a preview of subscription content, log in via an institution.
Preview
Unable to display preview. Download preview PDF.
References
Wunderlich B (1976) Macromolecular Physics. Academic Press, New York, 1–2
Hoffman JD, Davies GT, Lauritzten JI (1976) Treatise on Solid-state Chemistry. Plenum, New York, 3
Armistead K, Goldbeck-Wood G (1992) Adv Polym Sci 100:219
Imai M, Mori K, Mizukami T, Kaji K, Kanaya T (1992) Polymer 33:4451
Lee CH, Saito H, Inoue T (1996) Macromolecules 29:7034
Fukao K, Miyamoto Y (1997) Phys Rev Lett 79:4613
Tashiro K, Imanishi K, Izumi Y, Kobayashi M, Kobayashi K, Satoh M, Stein R (1995) Macromolecules 28:8477
Mandelkern L (2002) Crystallization of Polymers. Cambridge University Press, Edinburgh
Hoffman JD, Miller RL (1997) Polymer 38:3151
Sadler DM, Gilmer GM (1984) Polymer 25:1446
Point JJ (1979) Faraday Discuss Chem Soc 68:167
Hokosaka M (1990) Polymer 31:458
Keller A, Hikosaka M, Rastogi S, Toda A, Barham PJ, Goldbeck-Wood G (1994) J Mater Sci 29:2579
Strobl G (2000) Eur Phys J E 3:165
Cheng SZD, Noid DW, Wunderlich B (1989) J Polym Sci, Part B 27:1149
Yamamoto T, Hikosaka M, Takahashi N (1994) Macromolecules 27:1466
Yamamoto T (1995) J Chem Soc Faraday Trans 91:2559
Kavassalis TA, Sundararajan PR (1993) Macromolecules 26:4144
Fujiwara S, Sato T (1997) J Chem Phys 107:613
Yamamoto T (1997) J Chem Phys 107:2653
Yamamoto T (1998) J Chem Phys 89:2356
Yamamoto T (2001) J Chem Phys 115:8675
Yamamoto T (2003) J Macromol Sci B 42:629
Yamamoto T (2004) Polymer 45:1357
Koyama A, Yamamoto T, Fukao K, Miyamoto Y (2002) Phys Rev E 65:050801
Chen CM, Higgs PG (1998) J Chem Phys 108:4305
Liu C, Muthukumar M (1998) J Chem Phys 109:2536
Welch P, Muthukumar M (2001) Phys Rev Letts 87:218302
Doye JP, Frenkel D (1998) J Chem Phys 109:10033
Doye JP, Frenkel D (1999) J Chem Phys 110:2692
Meyer H, Mueller-Plathe F (2001) J Chem Phys 115:7807
Meyer H, Mueller-Plathe F (2002) Macromolecules 35:1241
Waheed N, Lavine MS, Rutledge G (2002) J Chem Phys 116:2301
Hu W, Frenkel D, Mathot VBF (2003) Macromolecules 36:549
Miura T, Kishi R, Mikami M, Tanabe Y (2001) Phys Rev E 63:061807
Toda A, Kiho H (1987) J Phys Soc Japan 56:1631
Flory PJ (1969) Statistical Mechanics of chain molecules. Wiley, New York, 432 pp
Steele WA (1973) Surf Sci 36:317
Sanchez IC, Colson JP, Eby RK (1973) J Appl Phys 44:4332
Granick S (1991) Science 253:1374
Yoon DY, Vacatello M, Smith GD (1995) In: Binder K (ed) Monte Carlo and Molecular Dynamics Simulation in Polymer Science. Oxford Univ Press, Oxford, pp 433–475
Hobbs JK, Miles MJ (2001) Macromolecules 34:353
Gautam S, Balijepalli S, Rutledge GC (2000) Macromolecules 37:9136
Yamamoto T (1979) J Macromol Sci Phys B16:487
Shimizu T, Yamamoto T (2000) J Chem Phys 113:3351
Li HZ, Yamamoto T (2001) J Chem Phys 114:5774
Abraham CF, Kremer K (2002) J Chem Phys 116:3162
Acknowledgments
The present work was supported by the Grant-in-Aid of Scientific Research on Priority Areas, “Mechanism of Polymer Crystallization” (No.12127206), from the Ministry of Education, Science, and Culture, Japan.
Author information
Authors and Affiliations
Corresponding author
Editor information
Rights and permissions
About this chapter
Cite this chapter
Yamamoto, T. Molecular Dynamics Modeling of the Crystal-Melt Interfaces and the Growth of Chain Folded Lamellae. In: Allegra, G. (eds) Interphases and Mesophases in Polymer Crystallization III. Advances in Polymer Science, vol 191. Springer, Berlin, Heidelberg. https://doi.org/10.1007/12_012
Download citation
DOI: https://doi.org/10.1007/12_012
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-28280-8
Online ISBN: 978-3-540-31604-6
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)