Mass dependence of the activation enthalpy and entropy of unentangled linear alkane chains

Journal of Chemical Physics

Volumn 143, Issue 14, 2015, Pages

  Jeong, Cheol ^a   Douglas, Jack F ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; CHAINS; CHEMICAL ACTIVATION; DIFFUSION IN LIQUIDS; ENTHALPY; ENTROPY; FREE ENERGY; GLASS TRANSITION; MOLECULAR DYNAMICS; PARAFFINS; POLYMER BLENDS; POLYMER MELTS;

ACTIVATION ENTHALPY AND ENTROPIES; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; CONFORMATIONAL TRANSITIONS; ENTANGLED POLYMER MELTS; ENTROPY-ENTHALPY COMPENSATION; GEOMETRICAL CONFINEMENT; INTERFACIAL INTERACTION; SELF-DIFFUSION COEFFICIENTS;

CHAIN LENGTH;

EID: 84944202041     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4932601     Document Type: Article

References (131)

1. P. E. Rouse, J. Chem. Phys. 21, 1272 (1953). 10.1063/1.1699180
2. P. G. De Gennes, J. Chem. Phys. 55, 572 (1971). 10.1063/1.1675789
3. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Oxford University, Oxford, 1986).
4. P. J. Flory, Principles of Polymer Chemistry (Cornell University Press, 1953).
5. D. G. Truhlar, W. L. Hase, and J. T. Hynes, J. Phys. Chem. 87, 2664 (1983). 10.1021/j100238a003
6. P. Hänggi, P. Talkner, and M. Borkovec, Rev. Mod. Phys. 62, 251 (1990). 10.1103/RevModPhys.62.251
7. H. Eyring, J. Chem. Phys. 4, 283 (1936). 10.1063/1.1749836
8. R. H. Ewell, J. Appl. Phys. 9, 252 (1938). 10.1063/1.1710415
9. S. Glasstone, K. J. Laidler, and H. Eyring, Theory of Rate Processes, 1st ed. (McGraw Hill, 1941).
10. W. Kauzmann and H. Eyring, J. Am. Chem. Soc. 62, 3113 (1940). 10.1021/ja01868a059
11. C. A. Eckert, C. K. Hsieh, and J. R. McCabe, AIChE J. 20, 20 (1974). 10.1002/aic.690200103
12. G. Boisvert, L. J. Lewis, and A. Yelon, Phys. Rev. Lett. 75, 469 (1995). 10.1103/PhysRevLett.75.469
13. R. G. Bolhuis, D. Chandler, C. Dellago, and P. L. Gessler, Annu. Rev. Chem. Phys. 53, 291 (2002). 10.1146/annurev.physchem.53.082301.113146
14. D. Turnbull and M. H. Cohen, J. Chem. Phys. 34, 120 (1961) 10.1063/1.1731549;
15. D. Turnbull and M. H. Cohen, J. Chem. Phys. 52, 3038 (1970) 10.1063/1.1673434;
16. M. H. Cohen and G. S. Grest, Phys. Rev. B 20, 1077 (1979) 10.1103/PhysRevB.20.1077;
17. M. H. Cohen and G. S. Grest, Phys. Rev. B 21, 4113 (1980). 10.1103/physrevb.21.4113
18. A. Bondi, J. Chem. Phys. 14, 591 (1946). 10.1063/1.1724071
19. W. R. Moore, Nature 191, 1292 (1961). 10.1038/1911292b0
20. R. J. Fort, R. J. Hutchinson, W. R. Moore, and M. M. Murphy, Polymer 4, 35 (1963). 10.1016/0032-3861(63)90006-5
21. A. K. Doolittle and R. H. Peterson, J. Am. Chem. Soc. 73, 2145 (1951). 10.1021/ja01149a069
22. D. C. Douglass and D. W. McCall, J. Phys. Chem. 62, 1102 (1958). 10.1021/j150567a020
23. R. M. Barrer, Trans. Faraday Soc. 39, 48 (1943). 10.1039/tf9433900048
24. Y. P. Varshni and S. N. Srivastava, Proc. Phys. Soc. 73, 153 (1959). 10.1088/0370-1328/73/2/301
25. J. D. Ferry, Viscoelastic Properties of Polymers, 3rd ed. (Wiley, 1980).
26. E. von Meerwall, S. Beckman, J. Jand, and W. L Mattice, J. Chem. Phys. 108, 4299 (1998). 10.1063/1.475829
27. V. A. Harmandaris, M. Doxastakis, V. G. Mavrantzas, and D. N. Theodorou, J. Chem. Phys. 116, 436 (2002). 10.1063/1.1416872
28. D. S. Pearson, G. Ver Strate, E. von Meerwall, and F. C. Schilling, Macromolecule 20, 1133 (1987). 10.1021/ma00171a044
29. A. J. Batschinski, Z. Phys. Chem.-Stoch. VE. 84, 643 (1913).
30. T. G. Fox and P. J. Flory, J. Appl. Phys. 21, 581 (1950) 10.1063/1.1699711;
31. T. G. Fox and P. J. Flory, Phys. Chem. 55, 221 (1951) 10.1021/j150485a010;
32. T. G. Fox and P. J. Flory, J. Polym. Soc. 14, 315 (1954). 10.1002/pol.1954.120147514
33. A. K. Doolittle, J. Appl. Phys. 22, 1471 (1951). 10.1063/1.1699894
34. R. H. Hilderbrand, Science 174, 490 (1971) 10.1126/science.174.4008.490;
35. R. H. Hildebrand and R. H. Lamoreax, Proc. Natl. Acad. Sci. U. S. A. 69, 3428 (1972). 10.1073/pnas.69.11.3428
36. See supplementary material at http://dx.doi.org/10.1063/1.4932601 E-JCPSA6-143-006539 for the free volume models, for molecular friction coefficient, and the detailed analysis of non-Gaussian chain conformations based on worm-like chain model.
37. M. Mondello, G. S. Grest, E. B. Webb III, and P. Peczak, J. Chem. Phys. 109, 798 (1998). 10.1063/1.476619
38. J. A. Hodgdon and F. H. Stillinger, Phy. Rev. E 48, 207 (1993) 10.1103/PhysRevE.48.207;
39. F. H. Stillinger and J. A. Hodgdon, Phy. Rev. E 50, 2064 (1994). 10.1103/PhysRevE.50.2064
40. R. Zwanzig and A. K. Harrison, J. Phys. Chem. 83, 5861 (1985). 10.1063/1.449616
41. M. D. Ediger, Annu. Rev. Phys. Chem. 51, 99 (2000). 10.1146/annurev.physchem.51.1.99
42. S. C. Glotzer, J. Non-Cryst. Solids 274, 342 (2000). 10.1016/S0022-3093(00)00225-8
43. K. S. Schweizer and E. J. Saltzman, J. Phys. Chem. B 108, 19729 (2004). 10.1021/jp047763j
44. L. Berthier, D. Chandler, and J. P. Garrahan, Europhys. Lett. 69, 320 (2005). 10.1209/epl/i2004-10401-5
45. S. Q. Wang, J. Polym. Sci., Part B: Polym. Phys. 31, 1589 (2003). 10.1002/polb.10524
46. J. F. Douglas and J. B. Hubbard, Macromolecules 24, 3163 (1991). 10.1021/ma00011a020
47. F. W. Starr, J. F. Douglas, and S. Sastry, J. Chem. Phys. 138, 12A541 (2013). 10.1063/1.4790138
48. B. A. P. Betancourt, J. F. Douglas, and F. W. Star, J. Chem. Phys. 140, 204509 (2014). 10.1063/1.4878502
49. B. A. P. Betancourt, P. Z. Hanakata, F. W. Star, and J. F. Douglas, Proc. Natl. Acad. Sci. U. S. A. 112, 2966 (2015). 10.1073/pnas.1418654112
50. X. Z. Wu, M. Ocko, H. Tang, E. B. Sirota, S. K. Sinha, and M. Deutch, Phys. Rev. Lett. 75, 1332 (1995). 10.1103/PhysRevLett.75.1332
51. B. A. P. Betancourt, F. W. Starr, and J. F. Douglas, Soft Matter 9, 241 (2013). 10.1039/c2sm26800k
52. P. Z. Hanakata, J. F. Douglas, and F. W. Starr, Nat. Commun. 5, 4163 (2014). 10.1038/ncomms5163
53. P. Z. Hanakata, B. A. P. Betancourt, J. F. Douglas, and F. W. Starr, J. Chem. Phys. 142, 234907 (2015). 10.1063/1.4922481
54. D. Tiwary and A. K. Mehrotra, Can. J. Chem. Eng. 82, 162 (2004). 10.1002/cjce.5450820121
55. M. R. Riazi and T. A. Al-Sahhaf, Ind. Eng. Chem. Res. 34, 4145 (1995). 10.1021/ie00038a062
56. M. Gough and S. Rowland, Energy Fuels 5, 869 (1991). 10.1021/ef00030a016
57. E. W. Madge, Physics-J. Gen. Appl. P. 5, 39 (1934). 10.1063/1.1745228
58. F. Eirich and R. Simha, J. Chem. Phys. 7, 116 (1939). 10.1063/1.1750389
59. L. Qun-Fang, H. Yu-Chun, and L. Rui-Sen, Fluid Phase Equilib. 140, 221 (1997). 10.1016/S0378-3812(97)00176-3
60. R. Macías-Salinas, F. García-Sanchez, and O. Hernández-Garduza, AIChE J. 49, 799 (2003). 10.1002/aic.690490324
61. O. Borodin, J. Phys. Chem. B 113, 12353 (2009). 10.1021/jp9070357
62. H. G. E. Hentschel, S. Karmakar, I. Procaccia, and J. Zylberg, Phys. Rev. E 85, 061501 (2012) 10.1103/PhysRevE.85.061501;
63. T. Iwashita, D. M. Nicholson, and T. Egami, Phys. Rev. Lett. 110, 205504 (2013). 10.1103/PhysRevLett.110.205504
64. A. Yelon and B. Movaghar, Phys. Rev. Lett. 65, 618 (1990). 10.1103/PhysRevLett.65.618
65. A. Yelon, B. Movaghar, and R. S. Crandall, Rep. Prog. Phys. 69, 1145 (2006). 10.1088/0034-4885/69/4/R04
66. C. E. Waring and P. Becher, J. Chem. Phys. 15, 488 (1947). 10.1063/1.1746569
67. A. Anopchenko, T. Psurek, D. VanderHart, J. F. Douglas, and J. Obrzut, Phys. Rev. E 74, 031501 (2006). 10.1103/PhysRevE.74.031501
68. T. Psurek, C. L. Soles, K. A. Page, M. T. Cicerone, and J. F. Douglas, J. Phys. Chem. B 112, 15980 (2008). 10.1021/jp8034314
69. M. T. Cicerone and J. F. Douglas, Soft Matter 8, 2983 (2012). 10.1039/c2sm06979b
70. J. F. Douglas and T. Ishinabe, Phys. Rev. E 51, 1791 (1995). 10.1103/PhysRevE.51.1791
71. G. Fleischer, Polym. Bull. 11, 75 (1984). 10.1007/BF00401718
72. S. H. Lee, Bull. Korean Chem. Soc. 32, 3909 (2011). 10.5012/bkcs.2011.32.11.3909
73. W. Paul, G. D. Smith, and D. Y. Yoon, J. Chem. Phys. 103, 1702 (1995). 10.1063/1.469740
74. K. Hur, C. Jeong, R. G. Winkler, N. Lacevic, R. H. Gee, and D. Y. Yoon, Macromolecules 44, 2311 (2011). 10.1021/ma102659x
75. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
76. S. Nosé, Mol. Phys. 52, 255 (1984) 10.1080/00268978400101201;
77. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
78. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981). 10.1063/1.328693
79. B. Hess, J. Chem. Theory Comput. 4, 116 (2007). 10.1021/ct700200b
80. C. Smuda, S. Busch, G. Gemmecker, and T. Unruh, J. Chem. Phys. 129, 014513 (2008). 10.1063/1.2943673
81. V. Arrighi, J. Tanchawanich, and M. T. F. Telling, Macromolecules 46, 216 (2013). 10.1021/ma301922j
82. D. Tabor, Philos. Mag. A 57, 217 (1988). 10.1080/01418618808204511
83. J. Baschnagel, K. Qin, W. Paul, and K. Binder, Macromolecules 25, 3117 (1992). 10.1021/ma00038a015
84. K. Šolc, J. Chem. Phys. 55, 335 (1971). 10.1063/1.1675527
85. M. L. Mansfield and J. F. Douglas, J. Chem. Phys. 139, 044901 (2013). 10.1063/1.4813020
86. J. D. Hoffman and R. L. Miller, Polymer 38, 3151 (1997). 10.1016/S0032-3861(97)00071-2
87. G. Ungar, J. Stejny, A. Keller, I. Bidd, and M. C. Whiting, Science 229, 386 (1985). 10.1126/science.229.4711.386
88. J. F. Marko and S. Cocco, Phys. World 16, 37 (2003). 10.1088/2058-7058/16/3/40
89. P. J. Flory, Science 188, 1268 (1975). 10.1126/science.188.4195.1268
90. N. O. B. Lüttschwager, T. N. Wassermann, R. A. Mata, and M. A. Suhm, Angew. Chem., Int. Ed. 52, 463 (2013). 10.1002/anie.201202894
91. J. N. Byrd, R. J. Bartlett, and J. A. Montgomery, Jr., J. Phys. Chem. A 118, 1706 (2014). 10.1021/jp4121854
92. H. Yamakawa, Modern Theory of Polymer Solutions (Harper & Row, New York, 1971).
93. J. Han, R. L. Jaffe, and D. Y. Yoon, Macromolecules 30, 7245 (1997). 10.1021/ma961772b
94. A. Agapov and A. P. Sokolov, Macromolecules 43, 9126 (2010). 10.1021/ma101222y
95. L. Harnau, R. G. Winkler, and P. Reineker, Phys. Rev. Lett. 82, 2408 (1999). 10.1103/PhysRevLett.82.2408
96. G. D. Smith, W. Paul, M. Monkenbusch, and D. Richter, J. Chem. Phys. 114, 4285 (2001). 10.1063/1.1348032
97. W. Paul, G. D. Smith, D. Y. Yoon, B. Farago, S. Rathgeber, A. Zirkel, L. Willner, and D. Richter, Phys. Rev. Lett. 80, 2346 (1998). 10.1103/PhysRevLett.80.2346
98. G. Allegra and F. J. Ganazzoli, J. Chem. Phys. 74, 1310 (1981) 10.1063/1.441192;
99. G. Allegra and F. J. Ganazzoli, Macromolecules 14, 1110 (1981). 10.1021/ma50005a042
100. W. Paul, G. D. Smith, and D. Y. Yoon, J. Chem. Phys. 30, 7772 (1997). 10.1021/ma971184d
101. L. Harnau, R. G. Winkler, and P. Reineker, Europhys. Lett. 45, 488 (1999). 10.1209/epl/i1999-00193-6
102. M. O. Steinhauser, Mech. Time-Depend. Mater. 12, 291 (2008). 10.1007/s11043-008-9062-9
103. M. Guenza, J. Chem. Phys. 119, 7568 (2003). 10.1063/1.1606674
104. T. Goel, C. N. Patra, T. Mukherjee, and C. Chakravarty, J. Chem. Phys. 129, 164904 (2008). 10.1063/1.2995990
105. R. Chopra, T. M. Truskett, and J. R. Errington, J. Phys. Chem. B 114, 16487 (2010). 10.1021/jp107878u
106. E. Voyiatzis, F. Müller-Plathe, and M. C. Böhm, Phys. Chem. Chem. Phys. 16, 24301 (2014). 10.1039/C4CP03559C
107. A. W. Lawson, J. Chem. Phys. 32, 131 (1960). 10.1063/1.1700886
108. R. K. Eby, J. Chem. Phys. 37, 2785 (1962). 10.1063/1.1733106
109. J. Rault, J. Non-Cryst. Solids 235-237, 737 (1998). 10.1016/S0022-3093(98)00667-X
110. J.-P. Crine, J. Phys. D: Appl. Phys. 23, 1315 (1990) 10.1088/0022-3727/23/10/008;
111. J.-P. Crine, IEEE Trans. Electr. Insul. 26, 811 (1991). 10.1109/14.83707
112. E. Dudgnon, A. Bernes, and C. Lacabanne, Macromolecules 34, 3988 (2001). 10.1021/ma001634t
113. N. M. Alves, J. F. Mano, and J. L. Gomez Ribelles, Polymer 43, 3627 (2002). 10.1016/S0032-3861(02)00176-3
114. E. W. Lemmon and A. R. H. Goodwin, J. Phys. Chem. Ref. Data 29, 1 (2000). 10.1063/1.556054
115. E. D. Nikitin, P. A. Pavlov, and P. V. Skripov, Int. J. Thermophys. 17, 455 (1996). 10.1007/BF01443403
116. A. A. Miller, J. Polym. Sci., Part B: Polym. Phys. 6, 249 (1968). 10.1002/pol.1968.160060115
117. L. Mandelkern, A. Prasad, R. G. Alamo, and G. M. Stack, Macromolecules 23, 3696 (1990). 10.1021/ma00217a025
118. S. Sastry, PhysChemComm 3, 79 (2000) 10.1039/b008749l;
119. S. Sastry, Nature 393, 554 (1998). 10.1038/31189
120. R. A. Riggleman, J. F. Douglas, and J. J. de Pablo, J. Chem. Phys. 126, 234903 (2007). 10.1063/1.2742382
121. G. J. Dienes, J. Appl. Phys. 21, 1189 (1950). 10.1063/1.1699563
122. Y. L. Khait, R. Beserman, D. Shaw, and K. Dettmer, Phys. Rev. B 50, 14893 (1994). 10.1103/PhysRevB.50.14893
123. D. P. Almond and A. R. West, Solid State Ionics 23, 27 (1987). 10.1016/0167-2738(87)90078-6
124. J. C. Dyre, J. Phys. C: Solid State Phys. 19, 5655 (1986). 10.1088/0022-3719/19/28/016
125. G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965). 10.1063/1.1696442
126. J. Dudowicz, J. F. Douglas, and K. F. Freed, J. Chem. Phys. 141, 234903 (2014). 10.1063/1.4903842
127. C. Dodd and H. P. Mi, Proc. Phys. Soc. B 62, 464 (1949). 10.1088/0370-1301/62/7/306
128. N. N. Greenwood and R. L. Martin, Proc. R. Soc. A 215, 46 (1952). 10.1098/rspa.1952.0195
129. J. Dudowicz, K. F. Freed, and J. F. Douglas, Adv. Chem. Phys.: Series 137, 125 (2008). 10.1002/9780470238080.ch3
130. R. M. Digilov and M. Reiner, Eur. J. Phys. 25, 15 (2004). 10.1088/0143-0807/25/1/003
131. T. Vardag, N. Karger, and H.-D. Lüdermann, Ber. Bunsenges. Phys. Chem. 95, 859 (1991). 10.1002/bbpc.19910950803