Automatic coarse graining of polymers

Polymer

Volumn 45, Issue 11, 2004, Pages 3869-3876

  Faller, Roland ^a  

^a University of California Davis   (United States)

Author keywords

Multi scale techniques; Polymer simulations

Indexed keywords

ATOMS; COMPUTER SIMULATION; MAPPING; OPTIMIZATION; VACUUM;

ATOMISTIC SIMULATIONS; COARSE GRAINING; MULTI-ATOMS; POLYMER SIMULATIONS;

POLYMERS;

POLYMER;

ATOMIC PARTICLE; AUTOMATION; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONFERENCE PAPER; DIFFUSION; MODEL; MOLECULAR DYNAMICS; SIMULATION; TECHNIQUE; THERMODYNAMICS; TIME; VACUUM;

POLYMER SCIENCE;

EID: 2342556445     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2003.11.053     Document Type: Conference Paper

References (60)

1. Paul W., Yoon D.Y., Smith G.D. J Chem Phys. 103:(4):1995;1702
2. Moe N.E., Ediger M.D. Macromolecules. 29:(16):1996;5484
3. Müller-Plathe F. Chem Phys Lett. 252:(5-6):1996;419
4. Antoniadis S.J., Samara C.T., Theodorou D.N. Macromolecules. 31:(22):1998;7944
5. Faller R., Müller-Plathe F., Doxastakis M., Theodorou D. Macromolecules. 34:(5):2001;1436
6. Grest G.S., Kremer K. Phys Rev A. 33:(5):1986;R3628
7. Kremer K., Grest G.S. J Chem Phys. 92:(8):1990;5057
8. Faller R., Müller-Plathe F., Heuer A. Macromolecules. 33:(17):2000;6602
9. Murat M., Kremer K. J Chem Phys. 108:(10):1998;4340
10. Tschöp W., Kremer K., Batoulis J., Bürger T., Hahn O. Acta Polym. 49:(2-3):1998;61
11. McCoy J.D., Curro J.G. Macromolecules. 31:(26):1998;9362
12. Baschnagel J., Binder K., Doruker P., Gusev A.A., Hahn O., Kremer K., Mattice W.L., Müller-Plathe F., Murat M., Paul W., Santos S., Suter U.W., Tries V. Adv Polym Sci. 152:2000;41
13. Akkermans R.L.C., Briels W.J. J Chem Phys. 114:(2):2001;1020
14. Akkermans RLC. A structure-based coarse-grained model for polymer melts. PhD Thesis, University of Twente; 2000.
15. Fukunaga H., Takimoto J., Doi M. J Chem Phys. 116:(18):2002;8183
16. Müller-Plathe F. Chem Phys Chem. 3:(9):2002;754
17. Reith D., Pütz M., Müller-Plathe F. J Comput Chem. 24:(13):2003;1624
18. Faller R., Reith D. Macromolecules. 36:(14):2003;5406
19. Müller-Plathe F. Soft Mater. 1:(1):2003;1
20. Tsige M., Curro J.G., Grest G.S., McCoy J.D. Macromolecules. 36:(6):2003;2158
21. Meyer H., Biermann O., Faller R., Reith D., Müller-Plathe F. J Chem Phys. 113:(15):2000;6264
22. Reith D., Meyer H., Müller-Plathe F. Macromolecules. 34:(7):2001;2335
23. Strobl G. The physics of polymers. 2nd ed. 1997;Springer, Berlin
24. Hahn O., Delle Site L., Kremer K. Macromol Theory Simul. 10:(4):2001;288
25. Abrams C.F., Kremer K. Macromolecules. 36:(1):2003;260
26. Weeks J.D., Chandler D., Andersen H.C. J Chem Phys. 54:(12):1971;5237
27. Eilhard J., Zirkel A., Tschöp W., Hahn O., Kremer K., Schärpf O., Richter D., Buchenau U. J Chem Phys. 110:(3):1999;1819
28. Press W.H., Teukolsky S.A., Vetterling W.T., Flannery B.P. Numerical recipes in C: the art of scientific computing. 2nd ed. 1992;Cambridge University Press, New York
29. Faller R., Schmitz H., Biermann O., Müller-Plathe F. J Comput Chem. 20:(10):1999;1009
30. Bourasseau E., Haboudou M., Boutin A., Fuchs A.H., Ungerer P. J Chem Phys. 118:(7):2003;3020
31. Engkvist O., Karlström G. Chem Phys. 213:(1-3):1996;63
32. Kim E.B., Faller R., Yan Q., Abbott N.L., de Pablo J.J. J Chem Phys. 117:(16):2002;7781
33. Müller-Plathe F., Schmitz H., Faller R. Prog Theory Phys Kyoto Supplements. 138:2000;311
34. Andersen H.C. J Chem Phys. 72:(4):1980;2384
35. Allen M.P., Tildesley D.J. Computer simulation of liquids. 1987;Clarendon Press, Oxford
36. Frenkel D., Smit B. Understanding molecular simulation: from basic algorithms to applications. 1996;Academic Press, San Diego, CA
37. Briels W.J., Akkermans R.L.C. Mol Simul. 28:(1-2):2002;145
38. Ryckaert J.-P., Cicotti G., Berendsen H.J.C. J Comput Phys. 23:(3):1977;327
39. Müller-Plathe F., Brown D. Comput Phys Commun. 64:(1):1991;7
40. Andersen H.C. J Comput Phys. 72:(1):1983;2384
41. Budzien J., Raphael C., Ediger M.D., de Pablo J.J. J Chem Phys. 116:(18):2002;8209
42. Faller R., Müller-Plathe F. Polymer. 43:(2):2002;621
43. Doxastakis M., Theodorou D.N., Fytas G., Kremer F., Faller R., Müller-Plathe F., Hadjichristidis N. J Chem Phys. 119:(13):2003;6883
44. Reith D. Neue Methoden zur Computersimulation von Polymersystemen auf verschiedenen Längenskalen und ihre Anwendung. PhD Thesis, MPI für Polymerforschung and Universität Mainz; 2001, published at http://archimed.uni-mainz.de/pub/2001/0074.
45. Torrie G.M., Valleau J.P. Chem Phys Lett. 28:(4):1974;578
46. Torrie G.M., Valleau J.P. J Comput Phys. 23:(2):1977;187
47. Beutler T.C., Van Gunsteren W.F. J Chem Phys. 100:(2):1994;1492
48. Roux B. Comput Phys Commun. 91:(1-3):1995;275
49. Bartels C., Karplus M. J Comput Chem. 18:(12):1997;1450
50. Faller R., Yan Q., de Pablo J.J. J Chem Phys. 116:(13):2002;5419
51. Wang F., Landau D.P. Phys Rev Lett. 86:(10):2001;2050
52. Wang F., Landau D.P. Phys Rev E. 64:(5):2001;056101
53. Calvo F. Mol Phys. 100:(21):2002;3421
54. Yan Q., Faller R., de Pablo J.J. J Chem Phys. 116:(20):2002;8745
55. Faller R., de Pablo J.J. J Chem Phys. 119:(8):2003;4405
56. Shell M.S., Debenedetti P.G., Panagiotopoulos A.Z. J Chem Phys. 119:(18):2003;9406
57. Troyer M., Wessel S., Alet F. Phys Rev Lett. 90:(12):2003;120201
58. Yan Q., de Pablo J.J. Phys Rev Lett. 90:(3):2003;035701
59. Sun Q, Faller R. Automatic mapping of polymer mixtures: polyisoprene and polystyrene, in preparation.
60. Ahlrichs P., Dünweg B. J Chem Phys. 111:(17):1999;8225