Tracking a glassy polymer on its energy landscape in the course of elastic deformation

Molecular Physics

Volumn 111, Issue 22-23, 2013, Pages 3430-3441

  Lempesis, Nikolaos ^a   Vogiatzis, Georgios G ^a   Boulougouris, Georgios C ^b,c   Van Breemen, Lambert C A ^d   Hütter, Markus ^d   Theodorou, Doros N ^a  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^b DEMOCRITUS UNIVERSITY OF THRACE   (Greece)

^c INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY   (Greece)

^d EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Elastic deformation; Energy landscape; Polymer glass; Polystyrene; Quasi harmonic approximation

Indexed keywords

ENERGY LANDSCAPE; MECHANICAL DEFORMATION; POLYMER GLASS; POTENTIAL ENERGY LANDSCAPES; QUASI-HARMONIC APPROXIMATION; QUENCHING SIMULATION; TEMPERATURE DEPENDENCE; UNIAXIAL DEFORMATION;

ELASTIC DEFORMATION; ELASTIC MODULI; MOLECULAR DYNAMICS; POLYMERS; POLYSTYRENES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; VOLUMETRIC ANALYSIS;

GLASS;

EID: 84889568418     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.825018     Document Type: Article

References (85)

1. D.N. Theodorou and U.W. Suter, Macromolecules 18 (7), 1467 (1985
2. D.N. Theodorou and U.W. Suter, Macromolecules 19 (1), 139 (1986)
3. D.N. Theodorou and U.W. Suter, Macromolecules 19 (2), 379 (1986
4. P.H. Mott, A.S. Argon, and U.W. Suter, Philos. Mag. A 67 (4), 931 (1993
5. M. Parrinello and A. Rahman, J. Chem. Phys. 76 (5), 2662 (1982
6. C. G'Sell, J.M. Hiver, A. Dahoun, and A. Souahi, J. Mater. Sci. 27 (18), 5031 (1992)
7. E.M. Arruda and M.C. Boyce, Int. J. Plast. 9 (6), 697 (1993)
8. M.C. Boyce, E.M. Arruda, and R. Jayachandran, Polym. Eng. Sci. 34 (9), 716 (1994
9. A.S. Argon, P.H. Mott, and U.W. Suter, Phy. Status Solidi (b) 172 (1), 193 (1992
10. H.E. Meijer, L.E. Govaert, and R.J.M. Smit, in Toughening of Plastics AdVances in Modeling and Experiments, edited by R.A. Pearson, H-J. Sue, and A.F. Yee (American Chemical Society, Washington, D.C., 2000), Vol. 759, Chap. 4, pp. 50-70
11. M. Aboulfaraj, C. G'Sell, D. Mangelinck, and G.B. McKenna, J. Non-Cryst. Solids 172-174 (Part 1), 615 (1994)
12. O.A. Hasan andM.C. Boyce, Polymer 34 (24), 5085 (1993)
13. H.G.H. Van Melick, L.E. Govaert, B. Raas, W.J. Nauta, and H.E.H. Meijer, Polymer 44 (4), 1171 (2003)
14. H.G.H. Van Melick, L.E. Govaert, and H.E.H. Meijer, Polymer 44 (8), 2493 (2003)
15. L.C.A. Van Breemen, E.T.J. Van Klompen, L.E. Govaert, and H.E.H. Meijer, J. Mech. Phys. Solids 59 (10), 2191 (2011)
16. L.C.A. Van Breemen, T.A.P. Engels, E.T.J. Klompen, D.J.A. Senden, and L.E. Govaert, J. Polym. Sci., Part B: Polym. Phys. 50 (24), 1757 (2012
17. M. Utz, P.G. Debenedetti, and F.H. Stillinger, Phys. Rev. Lett. 84 (7), 1471 (2000
18. B.A. Isner and D.J. Lacks, Phys. Rev. Lett. 96 (2), 025506 (2006
19. A.A. Gusev, M.M. Zehnder, and U.W. Suter, Phys. Rev. B 54 (1), 1 (1996)
20. M.M. Zehnder, A.A. Gusev, and U.W. Suter, Revue de l'Institut Français du Ṕetrole 51 (1), 131 (1996
21. J.R. Ray and A. Rahman, J. Chem. Phys. 80 (9), 4423 (1984)
22. D.R. Squire, A.C. Holt, and W.G. Hoover, Physica 42 (3), 388 (1969)
23. J.R. Ray, Comput. Phys. Rep. 8 (3), 109 (1988
24. M. Griebel and J. Hamaekers, Comput. Methods Appl. Mech. Eng. 193 (17-20), 1773 (2004)
25. G.N. Toepperwein, R.A. Riggleman, and J.J. De Pablo, Macromolecules 45 (1), 543 (2011)
26. G.J. Papakonstantopoulos, K. Yoshimoto, M. Doxastakis, P.F. Nealey, and J.J. De Pablo, Phys. Rev. E 72 (3), 031801 (2005)
27. K. VanWorkum and J.J. De Pablo, Nano Letters 3 (10), 1405 (2003
28. K. Van Workum and J.J. De Pablo, Phys. Rev. E 67 (3), 031601 (2003
29. S.A. Baeurle, G.H. Fredrickson, and A.A. Gusev, Macromolecules 37 (15), 5784 (2004
30. D.J. Lacks and G.C. Rutledge,Macromolecules 28 (4), 1115 (1995
31. G.C. Rutledge, D.J. Lacks, R. Martonak, and K. Binder, J. Chem. Phys. 108 (24), 10274 (1998)
32. D.J. Lacks, Mater. Lett. 44 (1), 12 (2000)
33. D.J. Lacks and G.C. Rutledge, J. Phys. Chem. 98 (4), 1222 (1994
34. A. Fortunelli, C. Geloni, and A. Lazzeri, J. Chem. Phys. 121 (10), 4941 (2004
35. G. Backhaus, ZAMM-Journal of Applied Mathematics andMechanics/Zeitschrift für AngewandteMathematik und Mechanik 54 (4), 288 (1974)
36. H. Markovitz, J. Polym. Sci. Part B: Polym. Lett. 9 (9), 704 (1971
37. F. Drabble, R.N. Haward, andW. Johnson, Br. J. Appl. Phys. 17 (2), 241 (1966)
38. M.C.Boyce,D.M. Parks, andA.S.Argon, Mech.Mater. 7 (1), 15 (1988)
39. M.C.Boyce and E.M.Arruda, Polym. Eng. Sci. 30 (20), 1288 (1990)
40. H.M. James and E. Guth, J. Chem. Phys. 11 (10), 455 (1943)
41. E.M. Arruda and M.C. Boyce, J. Mech. Phys. Solids 41 (2), 389 (1993)
42. P.D. Wu and E. Van Der Giessen, J Mech. Phys. Solids 41 (3), 427 (1993)
43. A.S. Khan, O. Lopez-Pamies, and R. Kazmi, Int. J. Plast. 22 (4), 581 (2006
44. G.C. Boulougouris and D.N. Theodorou, J. Chem. Phys. 127 (8), 084903 (2007
45. N. Lempesis, D.G. Tsalikis, G.C. Boulougouris, and D.N. Theodorou, J. Chem. Phys. 135 (20), 204507 (2011
46. N. Lempesis, G.C. Boulougouris, and D.N. Theodorou, J. Chem. Phys. 138 (12) (2013
47. C. Ayyagari, D. Bedrov, and G.D. Smith, Macromolecules 33 (16), 6194 (2000)
48. H. Furuya, M. Mondello, H-J. Yang, R-J. Roe, R.W. Erwin, C.C. Han, and S.D. Smith, Macromolecules 27 (20), 5674 (1994)
49. A.V. Lyulin, J.J. De Groot, and M.A.J. Michels, Macromolecular Symposia 191 (1), 167 (2003)
50. M. Mondello, H-J. Yang, H. Furuya, and R-J. Roe, Macromolecules 27 (13), 3566 (1994)
51. A.V. Lyulin, N.K. Balabaev, M.A. Mazo, and M.A.J. Michels, Macromolecules 37 (23), 8785 (2004)
52. A.V. Lyulin, N.K. Balabaev, and M.A.J. Michels, Macromolecules 35 (25), 9595 (2002)
53. D. Hudzinskyy and A.V. Lyulin, Model. Simul. Mater. Sci. Eng. 19 (7), 074007 (2011)
54. T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. Van Der Vegt, K. Kremer, and M.A.J. Michels, Macromolecules 42 (1), 384 (2008)
55. X. Chen, Y. Ye, and L. Hao, J. Chem. Phys. 137 (4), 044907 (2012)
56. A.V. Lyulin, B. Vorselaars, M.A. Mazo, N.K. Balabaev, and M.A.J. Michels, Europhys. Lett. 71 (4), 618 (2005
57. A.V. Lyulin and M.A.J. Michels, Macromolecules 35 (4), 1463 (2002
58. J.E. Mark, Polymer Data Handbook (Oxford University Press, New York, 1999
59. J.E. Mark, Physical Properties of Polymers Handbook (AIP Press, Woodbury, New York, 1996)
60. R.F. Boyer, Encyclopedia of Polymer Science and Technology, edited by H.F.Mark et al. (John Wiley and Sons, New York, 1970)
61. D.W. Van Krevelen and P.J. Hoftyzer, Properties of Polymers: Correlations with Chemical Structure (Elsevier Publishing Company, Amsterdam, 1972
62. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon Press, Oxford, 1996
63. N.P. Kopsias and D.N. Theodorou, J. Chem. Phys. 109 (19), 8573 (1998
64. F.H. Stillinger and T.A. Weber, Phys. Rev. A 28 (4), 2408 (1983
65. H. Goldstein, Classical Mechanics (Narosa, New Delhi, 1993
66. J.H.Weiner, StatisticalMechanics of Elasticity (Wiley, New York, 1983
67. D.G. Tsalikis, N. Lempesis, G.C. Boulougouris, and D.N. Theodorou, J. Phys. Chem. B 112 (34), 10619 (2008
68. J.W. Morris Jr., Notes on the Thermodynamics of Solids (University of California, Berkeley, 2007), pp. 366-411
69. P. Zoller and D.J. Walsh, Standard Pressure-Volume-Temperature Data for Polymers (Technomic, Lancaster, PA, 1995
70. E. Schäffer and U. Steiner, Eur. Phys. J. E 8 (3), 347 (2002
71. B. Dunweg and K. Kremer, J. Chem. Phys. 99 (9), 6983 (1993
72. J. Hintermeyer, A. Herrmann, R. Kahlau, C. Goiceanu, and E.A. Rössler, Macromolecules 41 (23), 9335 (2008
73. J. Han, R.H. Gee, and R.H. Boyd, Macromolecules 27 (26), 7781 (1994)
74. J.I. McKechnie, D. Brown, and J.H.R. Clarke, Macromolecules 25 (5), 1562 (1992
75. G. Henkelman and H. J́onsson, J. Chem. Phys. 111 (15), 7010 (1999
76. K. Fukui, Accounts Chem. Res. 14 (12), 363 (1981
77. H. Hencky, Zeitschrift für Technische Physik 9, 214 (1928
78. K. Miyake, N. Satomi, and S. Sasaki, Appl. Phys. Lett. 89 (3), 031925 (2006)
79. I. Oral, H. Guzel, and G. Ahmetli, Polym. Bull. 67 (9), 1893 (2011
80. R. Kono, J. Phys. Soc. Jpn. 15, 718 (1960
81. S. Pandini and A. Pegoretti, eXPRESS Polym. Lett. 5 (8), 685 (2011
82. P.H. Mott, J.R. Dorgan, and C.M. Roland, J. Sound Vib. 312 (4-5), 572 (2008
83. J.M. Torres, C.M. Stafford, and B.D. Vogt, Polymer 51 (18), 4211 (2010
84. D.N Theodorou, in Hierarchical Methods for Dynamics in Complex Molecular Systems, edited by J. Grotendorst, G. Sutmann, G. Gommper, and D. Marx (Schriften des Forschungzentrums Jülich, IAS Series, Jülich, 2012), vol. 10, pp. 347-389
85. Scienomics, Materials and Processes Simulations-MAPS Amorphous builder, 2009